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 1o6z_1_A DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIP RQXPGQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVSVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV SLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.711 174.700 0.019 0.000 1.109 22 T CA 0.000 62.117 62.100 0.028 0.000 1.349 22 T CB 0.000 68.892 68.868 0.040 0.000 0.612 23 K N 1.966 122.378 120.400 0.021 0.000 2.535 23 K HA 0.690 5.009 4.320 -0.001 0.000 0.251 23 K C -1.713 174.898 176.600 0.018 0.000 0.942 23 K CA -0.799 55.493 56.287 0.010 0.000 0.798 23 K CB 2.410 34.911 32.500 0.002 0.000 1.267 23 K HN 0.626 nan 8.250 nan 0.000 0.434 24 V N 2.002 121.924 119.914 0.015 0.000 2.628 24 V HA 0.461 4.580 4.120 -0.001 0.000 0.306 24 V C -0.466 175.643 176.094 0.025 0.000 1.045 24 V CA -0.768 61.547 62.300 0.025 0.000 0.905 24 V CB 1.897 33.741 31.823 0.034 0.000 0.997 24 V HN 0.778 nan 8.190 nan 0.000 0.436 25 S N 2.432 118.144 115.700 0.020 0.000 2.473 25 S HA 0.674 5.143 4.470 -0.001 0.000 0.307 25 S C -0.545 174.079 174.600 0.040 0.000 1.094 25 S CA -0.512 57.700 58.200 0.020 0.000 1.070 25 S CB 1.787 64.968 63.200 -0.032 0.000 1.019 25 S HN 0.474 nan 8.310 nan 0.000 0.480 26 V N 3.847 123.808 119.914 0.079 0.000 2.384 26 V HA 0.430 4.549 4.120 -0.001 0.000 0.287 26 V C -0.353 175.709 176.094 -0.053 0.000 1.020 26 V CA -0.676 61.625 62.300 0.002 0.000 0.850 26 V CB 1.462 33.259 31.823 -0.042 0.000 0.987 26 V HN 0.649 nan 8.190 nan 0.000 0.436 27 V N 3.938 123.821 119.914 -0.050 0.000 2.370 27 V HA 0.868 4.987 4.120 -0.001 0.000 0.279 27 V C 0.610 176.668 176.094 -0.060 0.000 1.029 27 V CA 0.273 62.542 62.300 -0.052 0.000 0.870 27 V CB 0.966 32.806 31.823 0.029 0.000 0.984 27 V HN 1.275 nan 8.190 nan 0.000 0.451 28 G N 4.330 113.079 108.800 -0.086 0.000 3.238 28 G HA2 0.339 4.298 3.960 -0.001 0.000 0.684 28 G HA3 0.339 4.298 3.960 -0.001 0.000 0.684 28 G C 0.585 175.387 174.900 -0.164 0.000 1.156 28 G CA -0.263 44.781 45.100 -0.093 0.000 1.048 28 G HN 2.109 nan 8.290 nan 0.000 0.462 29 A N -0.300 122.410 122.820 -0.185 0.000 4.510 29 A HA 0.009 4.328 4.320 -0.001 0.000 0.257 29 A C 2.581 180.104 177.584 -0.101 0.000 0.737 29 A CA 3.200 55.170 52.037 -0.111 0.000 1.045 29 A CB -1.275 17.685 19.000 -0.067 0.000 0.980 29 A HN 2.717 nan 8.150 nan 0.000 0.628 30 G N -3.149 105.581 108.800 -0.117 0.000 2.588 30 G HA2 0.434 4.393 3.960 -0.001 0.000 0.281 30 G HA3 0.434 4.393 3.960 -0.001 0.000 0.281 30 G C 0.874 175.703 174.900 -0.119 0.000 1.236 30 G CA 0.708 45.747 45.100 -0.103 0.000 0.969 30 G HN 0.464 nan 8.290 nan 0.000 0.504 31 T N -0.308 114.179 114.554 -0.112 0.000 2.701 31 T HA -0.135 4.215 4.350 -0.001 0.000 0.263 31 T C 2.575 177.189 174.700 -0.143 0.000 1.040 31 T CA 1.487 63.506 62.100 -0.135 0.000 1.147 31 T CB -0.258 68.525 68.868 -0.142 0.000 0.865 31 T HN 0.127 nan 8.240 nan 0.000 0.426 32 V N 1.282 121.118 119.914 -0.130 0.000 2.379 32 V HA 0.007 4.127 4.120 -0.001 0.000 0.245 32 V C 2.910 178.918 176.094 -0.142 0.000 1.044 32 V CA 1.796 64.018 62.300 -0.130 0.000 1.036 32 V CB -1.382 30.369 31.823 -0.120 0.000 0.664 32 V HN 0.594 nan 8.190 nan 0.000 0.453 33 G N -0.196 108.507 108.800 -0.162 0.000 2.440 33 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 33 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 33 G C 1.708 176.422 174.900 -0.311 0.000 1.154 33 G CA 1.216 46.183 45.100 -0.221 0.000 0.767 33 G HN 0.603 nan 8.290 nan 0.000 0.552 34 A N 0.820 123.479 122.820 -0.268 0.000 1.898 34 A HA 0.484 4.804 4.320 -0.001 0.000 0.214 34 A C 2.745 180.297 177.584 -0.053 0.000 1.183 34 A CA 1.873 53.750 52.037 -0.268 0.000 0.622 34 A CB -0.616 18.287 19.000 -0.161 0.000 0.824 34 A HN 0.711 nan 8.150 nan 0.000 0.444 35 A N -0.237 122.585 122.820 0.004 0.000 1.968 35 A HA 0.314 4.634 4.320 -0.001 0.000 0.217 35 A C 2.398 180.088 177.584 0.176 0.000 1.169 35 A CA 1.594 53.737 52.037 0.177 0.000 0.638 35 A CB -0.774 18.320 19.000 0.157 0.000 0.812 35 A HN 0.908 nan 8.150 nan 0.000 0.446 36 A N -0.225 122.614 122.820 0.032 0.000 1.902 36 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 36 A C 2.368 179.973 177.584 0.034 0.000 1.181 36 A CA 1.854 53.886 52.037 -0.008 0.000 0.623 36 A CB -1.299 17.636 19.000 -0.109 0.000 0.818 36 A HN 0.664 nan 8.150 nan 0.000 0.443 37 G N -1.628 107.194 108.800 0.037 0.000 2.418 37 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 37 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 37 G C 1.525 176.629 174.900 0.339 0.000 1.158 37 G CA 1.259 46.495 45.100 0.228 0.000 0.771 37 G HN 0.573 nan 8.290 nan 0.000 0.545 38 Y N 2.170 122.597 120.300 0.211 0.000 2.070 38 Y HA -0.214 4.335 4.550 -0.001 0.000 0.280 38 Y C 2.605 178.565 175.900 0.100 0.000 1.148 38 Y CA 2.333 60.528 58.100 0.159 0.000 1.125 38 Y CB -0.707 37.837 38.460 0.140 0.000 0.975 38 Y HN 0.260 nan 8.280 nan 0.000 0.492 39 N N 0.139 118.764 118.700 -0.126 0.000 2.149 39 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 39 N C 1.843 177.257 175.510 -0.161 0.000 1.019 39 N CA 1.946 54.866 53.050 -0.216 0.000 0.857 39 N CB -0.331 38.143 38.487 -0.023 0.000 0.997 39 N HN 0.417 nan 8.380 nan 0.000 0.426 40 I N 0.551 121.080 120.570 -0.067 0.000 2.127 40 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 40 I C 2.294 178.371 176.117 -0.066 0.000 1.075 40 I CA 1.275 62.548 61.300 -0.044 0.000 1.334 40 I CB -0.320 37.684 38.000 0.007 0.000 1.040 40 I HN 0.183 nan 8.210 nan 0.000 0.405 41 A N 0.215 122.997 122.820 -0.064 0.000 1.930 41 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 41 A C 2.220 179.737 177.584 -0.112 0.000 1.175 41 A CA 1.212 53.208 52.037 -0.068 0.000 0.627 41 A CB -0.760 18.216 19.000 -0.040 0.000 0.815 41 A HN 0.378 nan 8.150 nan 0.000 0.443 42 L N -0.205 120.879 121.223 -0.232 0.000 2.079 42 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 42 L C 2.155 178.950 176.870 -0.126 0.000 1.081 42 L CA 1.704 56.405 54.840 -0.232 0.000 0.752 42 L CB -0.443 41.361 42.059 -0.424 0.000 0.896 42 L HN 0.220 nan 8.230 nan 0.000 0.433 43 R N 0.062 120.493 120.500 -0.116 0.000 2.328 43 R HA -0.100 4.239 4.340 -0.001 0.000 0.207 43 R C 0.319 176.598 176.300 -0.036 0.000 1.056 43 R CA 0.771 56.827 56.100 -0.073 0.000 1.016 43 R CB -1.315 28.934 30.300 -0.085 0.000 0.872 43 R HN 0.487 nan 8.270 nan 0.000 0.471 44 D N 0.318 120.700 120.400 -0.029 0.000 2.697 44 D HA -0.172 4.467 4.640 -0.001 0.000 0.238 44 D C 0.733 177.061 176.300 0.047 0.000 1.152 44 D CA 0.794 54.797 54.000 0.007 0.000 0.666 44 D CB -0.998 39.812 40.800 0.018 0.000 1.037 44 D HN 0.576 nan 8.370 nan 0.000 0.423 45 I N -3.918 116.664 120.570 0.019 0.000 4.187 45 I HA 0.537 4.707 4.170 -0.001 0.000 0.326 45 I C 0.801 176.950 176.117 0.054 0.000 1.302 45 I CA -0.069 61.252 61.300 0.035 0.000 1.196 45 I CB 0.440 38.343 38.000 -0.163 0.000 1.095 45 I HN 0.188 nan 8.210 nan 0.000 0.411 46 A N 0.969 123.804 122.820 0.025 0.000 2.454 46 A HA 0.473 4.792 4.320 -0.001 0.000 0.302 46 A C -0.133 177.458 177.584 0.011 0.000 1.079 46 A CA -0.498 51.553 52.037 0.024 0.000 0.731 46 A CB 1.317 20.324 19.000 0.010 0.000 1.299 46 A HN 0.118 nan 8.150 nan 0.000 0.413 47 D N 0.374 120.780 120.400 0.010 0.000 2.137 47 D HA 0.011 4.650 4.640 -0.001 0.000 0.202 47 D C -0.044 176.245 176.300 -0.019 0.000 0.970 47 D CA 1.430 55.429 54.000 -0.003 0.000 0.837 47 D CB 0.449 41.249 40.800 -0.000 0.000 0.981 47 D HN 0.712 nan 8.370 nan 0.000 0.475 48 E N -0.087 120.100 120.200 -0.022 0.000 2.293 48 E HA 0.478 4.828 4.350 -0.001 0.000 0.270 48 E C -1.203 175.368 176.600 -0.048 0.000 0.879 48 E CA -0.567 55.807 56.400 -0.044 0.000 0.756 48 E CB 3.417 33.092 29.700 -0.043 0.000 1.208 48 E HN -0.258 nan 8.360 nan 0.000 0.428 49 V N 2.687 122.549 119.914 -0.087 0.000 2.540 49 V HA 0.363 4.482 4.120 -0.001 0.000 0.302 49 V C -0.637 175.370 176.094 -0.145 0.000 1.035 49 V CA -0.813 61.438 62.300 -0.080 0.000 0.873 49 V CB 1.821 33.601 31.823 -0.072 0.000 0.992 49 V HN 0.423 nan 8.190 nan 0.000 0.428 50 V N 5.227 125.116 119.914 -0.042 0.000 2.384 50 V HA 0.492 4.611 4.120 -0.001 0.000 0.287 50 V C -0.639 175.548 176.094 0.156 0.000 1.020 50 V CA -0.536 61.743 62.300 -0.035 0.000 0.850 50 V CB 1.448 33.243 31.823 -0.047 0.000 0.987 50 V HN 0.588 nan 8.190 nan 0.000 0.436 51 F N 4.230 124.131 119.950 -0.083 0.000 2.410 51 F HA 0.612 5.138 4.527 -0.000 0.000 0.349 51 F C 0.180 175.906 175.800 -0.122 0.000 1.117 51 F CA -1.099 56.850 58.000 -0.086 0.000 1.104 51 F CB 1.728 40.690 39.000 -0.064 0.000 1.122 51 F HN 0.154 nan 8.300 nan 0.000 0.483 52 V N 4.438 124.360 119.914 0.013 0.000 2.540 52 V HA 0.467 4.586 4.120 -0.001 0.000 0.302 52 V C -0.215 175.798 176.094 -0.135 0.000 1.035 52 V CA -0.551 61.660 62.300 -0.148 0.000 0.873 52 V CB 2.055 33.663 31.823 -0.358 0.000 0.992 52 V HN 0.777 nan 8.190 nan 0.000 0.428 53 D N 1.158 121.488 120.400 -0.117 0.000 4.269 53 D HA 0.117 4.756 4.640 -0.001 0.000 0.211 53 D C 0.201 176.473 176.300 -0.048 0.000 1.635 53 D CA 0.209 54.164 54.000 -0.075 0.000 1.197 53 D CB 1.010 41.776 40.800 -0.058 0.000 1.592 53 D HN 0.526 nan 8.370 nan 0.000 0.558 54 D N 0.128 120.532 120.400 0.006 0.000 5.580 54 D HA -0.227 4.412 4.640 -0.001 0.000 0.177 54 D C 0.666 176.965 176.300 -0.002 0.000 2.014 54 D CA 1.404 55.406 54.000 0.003 0.000 0.689 54 D CB -0.359 40.443 40.800 0.003 0.000 0.551 54 D HN 0.225 nan 8.370 nan 0.000 0.878 55 K N 0.064 120.461 120.400 -0.005 0.000 2.593 55 K HA 0.107 4.426 4.320 -0.001 0.000 0.208 55 K C 1.368 177.963 176.600 -0.008 0.000 1.051 55 K CA -0.049 56.233 56.287 -0.009 0.000 1.111 55 K CB 0.872 33.362 32.500 -0.016 0.000 0.849 55 K HN 0.329 nan 8.250 nan 0.000 0.479 56 E N 1.655 121.852 120.200 -0.005 0.000 2.007 56 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 56 E C 0.777 177.377 176.600 0.001 0.000 0.999 56 E CA 1.671 58.068 56.400 -0.005 0.000 0.811 56 E CB 0.186 29.883 29.700 -0.005 0.000 0.762 56 E HN 0.075 nan 8.360 nan 0.000 0.450 57 D N 0.867 121.268 120.400 0.001 0.000 2.192 57 D HA -0.224 4.415 4.640 -0.001 0.000 0.189 57 D C 1.576 177.880 176.300 0.007 0.000 1.007 57 D CA 2.023 56.025 54.000 0.003 0.000 0.859 57 D CB -0.576 40.226 40.800 0.002 0.000 0.936 57 D HN 0.365 nan 8.370 nan 0.000 0.447 58 D N -0.937 119.465 120.400 0.004 0.000 2.117 58 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 58 D C 1.981 178.294 176.300 0.021 0.000 0.987 58 D CA 1.699 55.702 54.000 0.005 0.000 0.829 58 D CB -0.353 40.443 40.800 -0.007 0.000 0.961 58 D HN 0.179 nan 8.370 nan 0.000 0.460 59 T N 0.055 114.624 114.554 0.024 0.000 2.777 59 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 59 T C 2.194 176.956 174.700 0.103 0.000 1.040 59 T CA 0.565 62.706 62.100 0.069 0.000 1.141 59 T CB -0.404 68.489 68.868 0.041 0.000 0.868 59 T HN -0.017 nan 8.240 nan 0.000 0.444 60 V N 1.574 121.513 119.914 0.043 0.000 2.332 60 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 60 V C 2.852 178.953 176.094 0.013 0.000 1.055 60 V CA 2.033 64.344 62.300 0.018 0.000 1.038 60 V CB -1.382 30.442 31.823 0.002 0.000 0.651 60 V HN 0.608 nan 8.190 nan 0.000 0.450 61 G N -1.119 107.693 108.800 0.020 0.000 2.459 61 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 61 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 61 G C 1.479 176.394 174.900 0.025 0.000 1.183 61 G CA 0.631 45.738 45.100 0.011 0.000 0.776 61 G HN 0.449 nan 8.290 nan 0.000 0.552 62 Q N 0.433 120.284 119.800 0.086 0.000 2.124 62 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 62 Q C 2.964 179.096 176.000 0.221 0.000 0.977 62 Q CA 1.410 57.309 55.803 0.161 0.000 0.850 62 Q CB -0.609 28.247 28.738 0.196 0.000 0.901 62 Q HN 0.466 nan 8.270 nan 0.000 0.429 63 A N 0.976 123.882 122.820 0.144 0.000 1.898 63 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 63 A C 2.348 179.831 177.584 -0.168 0.000 1.181 63 A CA 1.791 53.743 52.037 -0.142 0.000 0.620 63 A CB -0.679 18.177 19.000 -0.239 0.000 0.819 63 A HN 0.358 nan 8.150 nan 0.000 0.442 64 A N -0.160 122.561 122.820 -0.164 0.000 1.908 64 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 64 A C 1.897 179.125 177.584 -0.594 0.000 1.181 64 A CA 2.257 54.092 52.037 -0.337 0.000 0.627 64 A CB -0.670 18.175 19.000 -0.258 0.000 0.818 64 A HN 0.487 nan 8.150 nan 0.000 0.445 65 D N -1.214 119.010 120.400 -0.294 0.000 2.144 65 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 65 D C 2.004 178.283 176.300 -0.036 0.000 0.978 65 D CA 1.692 55.593 54.000 -0.165 0.000 0.833 65 D CB -0.206 40.573 40.800 -0.034 0.000 0.961 65 D HN 0.361 nan 8.370 nan 0.000 0.470 66 T N 0.303 114.877 114.554 0.033 0.000 2.684 66 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 66 T C 1.705 176.458 174.700 0.089 0.000 1.036 66 T CA 1.092 63.286 62.100 0.157 0.000 1.148 66 T CB -0.274 68.699 68.868 0.176 0.000 0.863 66 T HN 0.211 nan 8.240 nan 0.000 0.436 67 N N 0.713 119.394 118.700 -0.033 0.000 2.069 67 N HA -0.114 4.625 4.740 -0.001 0.000 0.191 67 N C 1.735 177.334 175.510 0.149 0.000 1.031 67 N CA 1.322 54.380 53.050 0.013 0.000 0.852 67 N CB -0.457 38.009 38.487 -0.035 0.000 1.018 67 N HN 0.645 nan 8.380 nan 0.000 0.423 68 H N -0.223 118.883 119.070 0.060 0.000 2.289 68 H HA -0.087 4.468 4.556 -0.002 0.000 0.296 68 H C 2.150 177.547 175.328 0.116 0.000 1.091 68 H CA 0.965 57.058 56.048 0.076 0.000 1.274 68 H CB -0.275 29.522 29.762 0.059 0.000 1.364 68 H HN 0.301 nan 8.280 nan 0.000 0.490 69 G N 1.090 110.048 108.800 0.263 0.000 2.470 69 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.220 69 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.220 69 G C 1.593 176.660 174.900 0.278 0.000 1.121 69 G CA 1.035 46.293 45.100 0.265 0.000 0.766 69 G HN 0.598 nan 8.290 nan 0.000 0.553 70 I N -2.575 118.125 120.570 0.218 0.000 3.956 70 I HA 0.537 4.706 4.170 -0.001 0.000 0.333 70 I C 2.319 178.515 176.117 0.131 0.000 1.302 70 I CA 0.472 61.857 61.300 0.142 0.000 1.122 70 I CB 0.363 38.403 38.000 0.067 0.000 1.013 70 I HN 0.007 nan 8.210 nan 0.000 0.405 71 A N 1.152 124.067 122.820 0.159 0.000 2.024 71 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 71 A C 1.716 179.308 177.584 0.014 0.000 1.164 71 A CA 1.533 53.616 52.037 0.077 0.000 0.643 71 A CB -0.982 18.057 19.000 0.064 0.000 0.806 71 A HN 0.643 nan 8.150 nan 0.000 0.451 72 Y N -0.576 119.741 120.300 0.029 0.000 2.466 72 Y HA 0.114 4.664 4.550 -0.000 0.000 0.272 72 Y C 1.243 177.151 175.900 0.013 0.000 1.169 72 Y CA 0.456 58.567 58.100 0.017 0.000 1.285 72 Y CB 0.486 38.956 38.460 0.017 0.000 1.078 72 Y HN 0.391 nan 8.280 nan 0.000 0.523 73 D N -2.376 118.106 120.400 0.136 0.000 2.399 73 D HA 0.110 4.749 4.640 -0.001 0.000 0.269 73 D C 0.145 176.468 176.300 0.038 0.000 1.105 73 D CA 0.345 54.393 54.000 0.081 0.000 0.844 73 D CB 0.807 41.645 40.800 0.064 0.000 1.372 73 D HN 0.005 nan 8.370 nan 0.000 0.517 74 S N -0.083 115.634 115.700 0.028 0.000 2.564 74 S HA 0.299 4.768 4.470 -0.001 0.000 0.274 74 S C -0.179 174.421 174.600 0.001 0.000 1.124 74 S CA -0.539 57.666 58.200 0.009 0.000 0.869 74 S CB 1.501 64.697 63.200 -0.007 0.000 1.105 74 S HN -0.163 nan 8.310 nan 0.000 0.472 75 N N 1.380 120.078 118.700 -0.002 0.000 2.280 75 N HA 0.093 4.832 4.740 -0.001 0.000 0.192 75 N C -0.130 175.371 175.510 -0.015 0.000 1.109 75 N CA 0.225 53.270 53.050 -0.009 0.000 0.855 75 N CB 0.199 38.682 38.487 -0.007 0.000 0.974 75 N HN 0.555 nan 8.380 nan 0.000 0.482 76 T N 1.749 116.293 114.554 -0.017 0.000 2.933 76 T HA 0.011 4.361 4.350 -0.001 0.000 0.306 76 T C 0.685 175.358 174.700 -0.045 0.000 1.045 76 T CA 0.488 62.570 62.100 -0.030 0.000 1.143 76 T CB 0.668 69.515 68.868 -0.035 0.000 1.003 76 T HN 0.032 nan 8.240 nan 0.000 0.540 77 R N 2.074 122.540 120.500 -0.058 0.000 2.265 77 R HA 0.507 4.846 4.340 -0.001 0.000 0.328 77 R C -0.860 175.364 176.300 -0.126 0.000 0.969 77 R CA -0.579 55.475 56.100 -0.077 0.000 0.832 77 R CB 1.176 31.439 30.300 -0.062 0.000 1.139 77 R HN 0.377 nan 8.270 nan 0.000 0.457 78 V N 4.419 124.226 119.914 -0.178 0.000 2.483 78 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 78 V C 0.068 175.984 176.094 -0.297 0.000 1.035 78 V CA -0.736 61.370 62.300 -0.324 0.000 0.896 78 V CB 1.444 32.989 31.823 -0.463 0.000 0.986 78 V HN 0.843 nan 8.190 nan 0.000 0.447 79 R N 2.472 122.773 120.500 -0.332 0.000 2.716 79 R HA 0.557 4.896 4.340 -0.001 0.000 0.271 79 R C -1.383 174.808 176.300 -0.183 0.000 1.028 79 R CA -0.891 55.078 56.100 -0.218 0.000 0.883 79 R CB 1.760 31.979 30.300 -0.135 0.000 1.250 79 R HN 0.540 nan 8.270 nan 0.000 0.465 80 Q N 0.870 120.614 119.800 -0.093 0.000 2.221 80 Q HA 0.654 4.993 4.340 -0.001 0.000 0.242 80 Q C -0.815 175.153 176.000 -0.053 0.000 0.940 80 Q CA 0.078 55.863 55.803 -0.029 0.000 0.896 80 Q CB 1.863 30.601 28.738 -0.001 0.000 1.226 80 Q HN 0.884 nan 8.270 nan 0.000 0.463 85 Y N 0.187 120.407 120.300 -0.134 0.000 2.571 85 Y HA 0.087 4.636 4.550 -0.001 0.000 0.294 85 Y C 2.645 178.237 175.900 -0.514 0.000 1.141 85 Y CA 1.400 59.390 58.100 -0.182 0.000 1.308 85 Y CB 0.360 38.801 38.460 -0.032 0.000 1.002 85 Y HN 0.610 nan 8.280 nan 0.000 0.551 86 E N 0.802 120.684 120.200 -0.530 0.000 2.110 86 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 86 E C 0.632 177.038 176.600 -0.323 0.000 0.988 86 E CA 1.607 57.557 56.400 -0.750 0.000 0.804 86 E CB -0.035 29.464 29.700 -0.335 0.000 0.745 86 E HN 0.553 nan 8.360 nan 0.000 0.458 87 D N -0.598 119.677 120.400 -0.209 0.000 2.350 87 D HA -0.101 4.538 4.640 -0.001 0.000 0.216 87 D C 1.491 177.730 176.300 -0.100 0.000 0.968 87 D CA 1.331 55.255 54.000 -0.127 0.000 0.894 87 D CB 0.022 40.755 40.800 -0.111 0.000 0.909 87 D HN 0.231 nan 8.370 nan 0.000 0.520 88 T N -2.311 112.179 114.554 -0.106 0.000 3.144 88 T HA 0.370 4.719 4.350 -0.001 0.000 0.249 88 T C 0.897 175.576 174.700 -0.036 0.000 1.089 88 T CA -0.408 61.651 62.100 -0.068 0.000 0.989 88 T CB -0.113 68.719 68.868 -0.060 0.000 0.992 88 T HN 0.077 nan 8.240 nan 0.000 0.540 89 A N 0.915 123.726 122.820 -0.014 0.000 2.561 89 A HA 0.495 4.814 4.320 -0.001 0.000 0.251 89 A C 1.648 179.245 177.584 0.022 0.000 1.062 89 A CA 0.271 52.331 52.037 0.038 0.000 0.761 89 A CB -1.230 17.800 19.000 0.051 0.000 0.986 89 A HN 1.569 nan 8.150 nan 0.000 0.510 90 G N 2.374 111.196 108.800 0.036 0.000 2.137 90 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.237 90 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.237 90 G C 0.336 175.255 174.900 0.032 0.000 1.002 90 G CA 0.267 45.391 45.100 0.039 0.000 0.702 90 G HN 1.129 nan 8.290 nan 0.000 0.515 91 S N 0.286 115.994 115.700 0.014 0.000 2.531 91 S HA 0.341 4.810 4.470 -0.001 0.000 0.279 91 S C 1.140 175.781 174.600 0.067 0.000 1.305 91 S CA -0.235 57.971 58.200 0.010 0.000 1.058 91 S CB 1.106 64.274 63.200 -0.054 0.000 0.899 91 S HN 0.304 nan 8.310 nan 0.000 0.493 92 D N 1.468 121.912 120.400 0.072 0.000 2.120 92 D HA 0.032 4.671 4.640 -0.001 0.000 0.202 92 D C 0.241 176.617 176.300 0.127 0.000 0.972 92 D CA 1.143 55.202 54.000 0.097 0.000 0.837 92 D CB 0.273 41.115 40.800 0.070 0.000 0.989 92 D HN 0.270 nan 8.370 nan 0.000 0.469 93 V N 1.331 121.305 119.914 0.100 0.000 2.638 93 V HA 0.319 4.438 4.120 -0.001 0.000 0.306 93 V C -0.199 175.947 176.094 0.087 0.000 1.052 93 V CA -0.803 61.565 62.300 0.113 0.000 0.885 93 V CB 2.724 34.594 31.823 0.078 0.000 0.999 93 V HN -0.244 nan 8.190 nan 0.000 0.424 94 V N 4.791 124.779 119.914 0.124 0.000 2.459 94 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 94 V C -0.234 175.911 176.094 0.085 0.000 1.029 94 V CA -0.701 61.642 62.300 0.072 0.000 0.874 94 V CB 2.004 33.828 31.823 0.000 0.000 0.985 94 V HN 0.606 nan 8.190 nan 0.000 0.438 95 V N 6.253 126.193 119.914 0.043 0.000 2.350 95 V HA 0.473 4.592 4.120 -0.001 0.000 0.276 95 V C -0.106 175.998 176.094 0.015 0.000 1.028 95 V CA -0.275 62.037 62.300 0.020 0.000 0.860 95 V CB 1.308 33.119 31.823 -0.019 0.000 0.990 95 V HN 0.659 nan 8.190 nan 0.000 0.453 96 I N 4.890 125.479 120.570 0.032 0.000 2.339 96 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 96 I C 0.861 176.983 176.117 0.008 0.000 0.994 96 I CA -0.131 61.191 61.300 0.036 0.000 1.191 96 I CB 1.898 39.945 38.000 0.079 0.000 1.343 96 I HN 0.754 nan 8.210 nan 0.000 0.458 97 T N 1.255 115.799 114.554 -0.016 0.000 3.111 97 T HA 0.394 4.743 4.350 -0.001 0.000 0.284 97 T C 0.540 175.228 174.700 -0.020 0.000 0.983 97 T CA -0.306 61.774 62.100 -0.033 0.000 0.900 97 T CB 0.337 69.156 68.868 -0.082 0.000 1.132 97 T HN 0.519 nan 8.240 nan 0.000 0.531 98 A N 0.514 123.335 122.820 0.001 0.000 2.483 98 A HA 0.729 5.048 4.320 -0.001 0.000 0.238 98 A C 0.853 178.448 177.584 0.018 0.000 1.070 98 A CA 0.377 52.420 52.037 0.009 0.000 0.770 98 A CB -0.406 18.615 19.000 0.036 0.000 1.008 98 A HN 1.358 nan 8.150 nan 0.000 0.497 99 G N -0.227 108.580 108.800 0.011 0.000 2.340 99 G HA2 0.501 4.460 3.960 -0.001 0.000 0.298 99 G HA3 0.501 4.460 3.960 -0.001 0.000 0.298 99 G C -0.942 173.962 174.900 0.006 0.000 1.498 99 G CA -0.284 44.825 45.100 0.015 0.000 0.847 99 G HN 1.501 nan 8.290 nan 0.000 0.594 100 I N -0.506 120.068 120.570 0.007 0.000 2.441 100 I HA 0.684 4.853 4.170 -0.001 0.000 0.295 100 I C -1.900 174.218 176.117 0.001 0.000 0.994 100 I CA -2.357 58.944 61.300 0.002 0.000 1.144 100 I CB 1.983 39.984 38.000 0.002 0.000 1.314 100 I HN 0.339 nan 8.210 nan 0.000 0.445 101 P HA 0.113 nan 4.420 nan 0.000 0.271 101 P C -0.857 176.440 177.300 -0.004 0.000 1.233 101 P CA -0.397 62.701 63.100 -0.004 0.000 0.789 101 P CB 0.877 32.572 31.700 -0.008 0.000 0.951 102 R N 0.922 121.420 120.500 -0.005 0.000 2.410 102 R HA 0.178 4.517 4.340 -0.001 0.000 0.288 102 R C 0.549 176.844 176.300 -0.008 0.000 1.051 102 R CA -0.260 55.836 56.100 -0.006 0.000 1.021 102 R CB 0.598 30.894 30.300 -0.006 0.000 1.032 102 R HN 0.502 nan 8.270 nan 0.000 0.481 106 G N 0.482 109.276 108.800 -0.009 0.000 2.184 106 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.264 106 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.264 106 G C 0.113 175.006 174.900 -0.011 0.000 0.975 106 G CA 0.781 45.875 45.100 -0.010 0.000 0.642 106 G HN 0.945 nan 8.290 nan 0.000 0.536 107 Q N 1.405 121.198 119.800 -0.012 0.000 2.257 107 Q HA 0.560 4.899 4.340 -0.001 0.000 0.255 107 Q C 0.975 176.966 176.000 -0.015 0.000 0.920 107 Q CA 0.060 55.855 55.803 -0.013 0.000 0.927 107 Q CB 0.749 29.479 28.738 -0.013 0.000 1.229 107 Q HN 0.496 nan 8.270 nan 0.000 0.433 108 T N 0.612 115.156 114.554 -0.017 0.000 2.813 108 T HA 0.140 4.490 4.350 -0.001 0.000 0.297 108 T C 0.983 175.672 174.700 -0.018 0.000 1.036 108 T CA -0.495 61.594 62.100 -0.018 0.000 1.044 108 T CB 1.146 70.002 68.868 -0.020 0.000 0.993 108 T HN 0.844 nan 8.240 nan 0.000 0.535 109 R N 0.135 120.623 120.500 -0.018 0.000 2.091 109 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 109 R C 2.228 178.517 176.300 -0.018 0.000 1.136 109 R CA 2.036 58.126 56.100 -0.017 0.000 0.959 109 R CB -0.725 29.564 30.300 -0.018 0.000 0.856 109 R HN 0.870 nan 8.270 nan 0.000 0.437 110 I N -1.226 119.330 120.570 -0.023 0.000 2.315 110 I HA -0.102 4.067 4.170 -0.001 0.000 0.248 110 I C 1.832 177.924 176.117 -0.041 0.000 1.117 110 I CA 1.665 62.945 61.300 -0.032 0.000 1.404 110 I CB -0.607 37.372 38.000 -0.035 0.000 1.071 110 I HN 0.038 nan 8.210 nan 0.000 0.419 111 D N 0.855 121.235 120.400 -0.034 0.000 2.144 111 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 111 D C 2.055 178.335 176.300 -0.035 0.000 0.978 111 D CA 1.042 55.020 54.000 -0.036 0.000 0.833 111 D CB -0.032 40.751 40.800 -0.028 0.000 0.961 111 D HN 0.351 nan 8.370 nan 0.000 0.470 112 L N 0.319 121.527 121.223 -0.026 0.000 2.046 112 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 112 L C 2.151 179.006 176.870 -0.026 0.000 1.077 112 L CA 2.033 56.860 54.840 -0.021 0.000 0.747 112 L CB -0.780 41.273 42.059 -0.011 0.000 0.896 112 L HN 0.069 nan 8.230 nan 0.000 0.432 113 A N -0.406 122.395 122.820 -0.031 0.000 1.978 113 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 113 A C 2.321 179.848 177.584 -0.095 0.000 1.170 113 A CA 1.524 53.533 52.037 -0.046 0.000 0.636 113 A CB -1.591 17.385 19.000 -0.039 0.000 0.810 113 A HN 0.557 nan 8.150 nan 0.000 0.448 114 G N -0.211 108.534 108.800 -0.092 0.000 2.421 114 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 114 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 114 G C 1.106 175.952 174.900 -0.088 0.000 1.171 114 G CA 1.251 46.285 45.100 -0.110 0.000 0.775 114 G HN 0.471 nan 8.290 nan 0.000 0.543 115 D N 0.314 120.680 120.400 -0.057 0.000 2.178 115 D HA -0.039 4.600 4.640 -0.001 0.000 0.202 115 D C 2.160 178.442 176.300 -0.031 0.000 0.974 115 D CA 0.592 54.569 54.000 -0.038 0.000 0.841 115 D CB -0.079 40.706 40.800 -0.024 0.000 0.953 115 D HN 0.202 nan 8.370 nan 0.000 0.478 116 N N -0.096 118.584 118.700 -0.032 0.000 2.373 116 N HA 0.097 4.836 4.740 -0.001 0.000 0.181 116 N C 1.567 177.073 175.510 -0.007 0.000 1.082 116 N CA 0.385 53.431 53.050 -0.007 0.000 0.885 116 N CB 0.438 38.929 38.487 0.007 0.000 0.977 116 N HN 0.040 nan 8.380 nan 0.000 0.462 117 A N 2.895 125.666 122.820 -0.082 0.000 1.884 117 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 117 A C -0.179 177.436 177.584 0.052 0.000 1.197 117 A CA 1.695 53.636 52.037 -0.161 0.000 0.637 117 A CB -1.577 17.084 19.000 -0.565 0.000 0.827 117 A HN 0.225 nan 8.150 nan 0.000 0.450 118 P HA -0.077 nan 4.420 nan 0.000 0.219 118 P C 1.543 178.881 177.300 0.063 0.000 1.150 118 P CA 0.976 64.117 63.100 0.068 0.000 0.814 118 P CB -0.149 31.568 31.700 0.028 0.000 0.787 119 I N -0.796 119.804 120.570 0.051 0.000 2.252 119 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 119 I C 2.635 178.797 176.117 0.073 0.000 1.102 119 I CA 1.281 62.612 61.300 0.052 0.000 1.385 119 I CB -0.550 37.474 38.000 0.042 0.000 1.064 119 I HN -0.148 nan 8.210 nan 0.000 0.414 120 M N -0.030 119.630 119.600 0.100 0.000 2.117 120 M HA -0.204 4.276 4.480 -0.001 0.000 0.262 120 M C 2.147 178.516 176.300 0.114 0.000 1.065 120 M CA 1.738 57.113 55.300 0.125 0.000 1.114 120 M CB -1.208 31.497 32.600 0.175 0.000 1.361 120 M HN 0.279 nan 8.290 nan 0.000 0.408 121 E N 0.319 120.595 120.200 0.126 0.000 2.077 121 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 121 E C 1.558 178.175 176.600 0.028 0.000 0.989 121 E CA 1.214 57.655 56.400 0.068 0.000 0.800 121 E CB -0.117 29.629 29.700 0.076 0.000 0.746 121 E HN 0.522 nan 8.360 nan 0.000 0.452 122 D N 0.645 121.061 120.400 0.025 0.000 2.149 122 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 122 D C 2.042 178.303 176.300 -0.065 0.000 0.972 122 D CA 0.624 54.613 54.000 -0.018 0.000 0.835 122 D CB -0.170 40.626 40.800 -0.006 0.000 0.966 122 D HN 0.182 nan 8.370 nan 0.000 0.476 123 I N 0.811 121.376 120.570 -0.007 0.000 2.163 123 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 123 I C 2.646 178.742 176.117 -0.036 0.000 1.085 123 I CA 1.215 62.512 61.300 -0.005 0.000 1.347 123 I CB -0.184 37.886 38.000 0.116 0.000 1.044 123 I HN -0.023 nan 8.210 nan 0.000 0.408 124 Q N 0.128 119.949 119.800 0.035 0.000 2.084 124 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 124 Q C 2.364 178.390 176.000 0.044 0.000 0.978 124 Q CA 2.070 57.926 55.803 0.088 0.000 0.844 124 Q CB -0.055 28.734 28.738 0.085 0.000 0.898 124 Q HN 0.349 nan 8.270 nan 0.000 0.426 125 S N -0.521 115.167 115.700 -0.020 0.000 2.359 125 S HA -0.175 4.294 4.470 -0.001 0.000 0.224 125 S C 1.987 176.520 174.600 -0.111 0.000 1.035 125 S CA 1.623 59.792 58.200 -0.052 0.000 1.018 125 S CB -0.288 62.877 63.200 -0.058 0.000 0.876 125 S HN 0.499 nan 8.310 nan 0.000 0.448 126 S N 1.301 116.852 115.700 -0.249 0.000 2.368 126 S HA -0.008 4.461 4.470 -0.001 0.000 0.225 126 S C 1.783 176.254 174.600 -0.216 0.000 1.030 126 S CA 1.325 59.249 58.200 -0.459 0.000 0.999 126 S CB -0.422 62.003 63.200 -1.290 0.000 0.844 126 S HN 0.428 nan 8.310 nan 0.000 0.459 127 L N 1.183 122.341 121.223 -0.108 0.000 2.072 127 L HA -0.072 4.267 4.340 -0.001 0.000 0.205 127 L C 2.025 178.929 176.870 0.057 0.000 1.079 127 L CA 0.991 55.848 54.840 0.027 0.000 0.752 127 L CB -0.541 41.466 42.059 -0.087 0.000 0.906 127 L HN 0.133 nan 8.230 nan 0.000 0.436 128 D N -0.123 120.340 120.400 0.106 0.000 2.218 128 D HA -0.200 4.439 4.640 -0.001 0.000 0.204 128 D C 2.004 178.318 176.300 0.022 0.000 0.976 128 D CA 0.805 54.892 54.000 0.145 0.000 0.853 128 D CB 0.008 40.872 40.800 0.107 0.000 0.939 128 D HN 0.340 nan 8.370 nan 0.000 0.481 129 E N -0.441 119.719 120.200 -0.067 0.000 2.204 129 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 129 E C 0.898 177.262 176.600 -0.393 0.000 0.990 129 E CA 0.856 57.111 56.400 -0.242 0.000 0.821 129 E CB 0.198 29.704 29.700 -0.322 0.000 0.750 129 E HN 0.451 nan 8.360 nan 0.000 0.477 130 H N -1.492 117.592 119.070 0.023 0.000 3.058 130 H HA 0.293 4.848 4.556 -0.002 0.000 0.266 130 H C -0.095 175.248 175.328 0.024 0.000 1.135 130 H CA -0.036 56.027 56.048 0.024 0.000 1.174 130 H CB 0.643 30.424 29.762 0.030 0.000 1.581 130 H HN 0.045 nan 8.280 nan 0.000 0.553 131 N N 0.511 119.281 118.700 0.117 0.000 3.387 131 N HA 0.053 4.792 4.740 -0.001 0.000 0.322 131 N C -1.129 174.501 175.510 0.200 0.000 1.588 131 N CA -0.792 52.343 53.050 0.141 0.000 0.778 131 N CB 1.200 39.727 38.487 0.067 0.000 1.883 131 N HN 0.054 nan 8.380 nan 0.000 0.628 132 D N 0.056 120.546 120.400 0.150 0.000 2.341 132 D HA 0.198 4.837 4.640 -0.001 0.000 0.245 132 D C -0.839 175.568 176.300 0.179 0.000 1.106 132 D CA 0.204 54.228 54.000 0.040 0.000 0.905 132 D CB 0.393 41.182 40.800 -0.018 0.000 1.202 132 D HN 0.502 nan 8.370 nan 0.000 0.426 133 Y N -1.944 118.377 120.300 0.034 0.000 2.656 133 Y HA 0.560 5.109 4.550 -0.001 0.000 0.334 133 Y C -1.149 174.772 175.900 0.036 0.000 1.179 133 Y CA -1.512 56.610 58.100 0.037 0.000 1.050 133 Y CB 0.772 39.260 38.460 0.046 0.000 1.308 133 Y HN 0.234 nan 8.280 nan 0.000 0.456 134 I N 2.911 123.578 120.570 0.161 0.000 2.385 134 I HA 0.530 4.700 4.170 -0.001 0.000 0.294 134 I C -0.199 176.043 176.117 0.207 0.000 0.988 134 I CA -0.605 60.747 61.300 0.087 0.000 1.265 134 I CB 1.785 39.828 38.000 0.072 0.000 1.388 134 I HN 0.756 nan 8.210 nan 0.000 0.480 135 S N 6.992 122.778 115.700 0.145 0.000 2.503 135 S HA 0.697 5.166 4.470 -0.001 0.000 0.301 135 S C -0.786 173.882 174.600 0.113 0.000 1.087 135 S CA -0.834 57.476 58.200 0.183 0.000 1.042 135 S CB 1.935 65.262 63.200 0.212 0.000 1.043 135 S HN 0.570 nan 8.310 nan 0.000 0.489 136 L N 2.676 123.962 121.223 0.104 0.000 2.415 136 L HA 0.466 4.805 4.340 -0.001 0.000 0.268 136 L C -1.012 175.907 176.870 0.081 0.000 0.984 136 L CA -0.116 54.778 54.840 0.090 0.000 0.853 136 L CB 1.745 43.847 42.059 0.071 0.000 1.215 136 L HN 0.864 nan 8.230 nan 0.000 0.419 137 T N 0.500 115.116 114.554 0.103 0.000 2.823 137 T HA 0.290 4.639 4.350 -0.001 0.000 0.279 137 T C 0.937 175.707 174.700 0.117 0.000 0.998 137 T CA -0.287 61.868 62.100 0.093 0.000 0.994 137 T CB 1.780 70.707 68.868 0.098 0.000 0.960 137 T HN 0.709 nan 8.240 nan 0.000 0.448 138 T N -1.078 113.523 114.554 0.077 0.000 3.000 138 T HA 0.118 4.468 4.350 -0.001 0.000 0.248 138 T C 0.943 175.696 174.700 0.089 0.000 1.034 138 T CA -0.237 61.923 62.100 0.100 0.000 1.060 138 T CB -0.050 68.835 68.868 0.028 0.000 0.983 138 T HN 0.434 nan 8.240 nan 0.000 0.482 139 S N 3.389 119.129 115.700 0.067 0.000 2.810 139 S HA 0.068 4.537 4.470 -0.001 0.000 0.329 139 S C 0.029 174.677 174.600 0.080 0.000 1.231 139 S CA -0.207 58.031 58.200 0.063 0.000 1.042 139 S CB -0.152 63.085 63.200 0.062 0.000 0.756 139 S HN 0.478 nan 8.310 nan 0.000 0.504 140 N N 3.382 122.126 118.700 0.074 0.000 2.487 140 N HA 0.408 5.147 4.740 -0.001 0.000 0.292 140 N C -2.605 172.940 175.510 0.058 0.000 1.108 140 N CA -1.694 51.406 53.050 0.085 0.000 0.956 140 N CB 0.977 39.517 38.487 0.088 0.000 1.176 140 N HN 0.311 nan 8.380 nan 0.000 0.484 141 P HA 0.060 nan 4.420 nan 0.000 0.276 141 P C 0.941 178.298 177.300 0.095 0.000 1.243 141 P CA -0.262 62.883 63.100 0.075 0.000 0.768 141 P CB 0.868 32.598 31.700 0.050 0.000 0.856 142 V N 1.841 121.829 119.914 0.123 0.000 2.323 142 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 142 V C 1.894 178.048 176.094 0.100 0.000 1.041 142 V CA 1.572 63.941 62.300 0.114 0.000 1.025 142 V CB -1.308 30.581 31.823 0.110 0.000 0.656 142 V HN 0.381 nan 8.190 nan 0.000 0.451 143 D N 0.747 121.207 120.400 0.099 0.000 2.158 143 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 143 D C 2.176 178.539 176.300 0.105 0.000 0.995 143 D CA 1.737 55.790 54.000 0.088 0.000 0.846 143 D CB -0.025 40.834 40.800 0.097 0.000 0.941 143 D HN 0.413 nan 8.370 nan 0.000 0.456 144 L N 0.217 121.516 121.223 0.127 0.000 2.127 144 L HA -0.017 4.323 4.340 -0.001 0.000 0.203 144 L C 2.612 179.617 176.870 0.225 0.000 1.080 144 L CA 0.295 55.250 54.840 0.191 0.000 0.768 144 L CB -0.185 41.965 42.059 0.151 0.000 0.924 144 L HN -0.010 nan 8.230 nan 0.000 0.444 145 L N -0.125 121.194 121.223 0.160 0.000 2.141 145 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 145 L C 2.378 179.360 176.870 0.188 0.000 1.094 145 L CA 1.154 56.095 54.840 0.168 0.000 0.763 145 L CB -0.630 41.499 42.059 0.117 0.000 0.908 145 L HN 0.469 nan 8.230 nan 0.000 0.437 146 N N 0.688 119.473 118.700 0.141 0.000 2.171 146 N HA -0.202 4.537 4.740 -0.001 0.000 0.184 146 N C 2.064 177.641 175.510 0.112 0.000 1.021 146 N CA 0.820 53.937 53.050 0.111 0.000 0.854 146 N CB 0.129 38.656 38.487 0.067 0.000 0.994 146 N HN 0.228 nan 8.380 nan 0.000 0.426 147 R N -0.163 120.395 120.500 0.097 0.000 2.096 147 R HA -0.215 4.124 4.340 -0.001 0.000 0.240 147 R C 2.197 178.573 176.300 0.126 0.000 1.139 147 R CA 1.854 57.975 56.100 0.035 0.000 0.952 147 R CB -0.474 29.758 30.300 -0.113 0.000 0.854 147 R HN 0.376 nan 8.270 nan 0.000 0.436 148 H N 0.041 119.235 119.070 0.206 0.000 2.456 148 H HA -0.027 4.528 4.556 -0.001 0.000 0.296 148 H C 1.872 177.292 175.328 0.153 0.000 1.079 148 H CA 1.483 57.710 56.048 0.299 0.000 1.322 148 H CB -0.032 29.921 29.762 0.319 0.000 1.388 148 H HN 0.170 nan 8.280 nan 0.000 0.538 149 L N -0.956 120.352 121.223 0.141 0.000 2.093 149 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 149 L C 2.133 179.016 176.870 0.021 0.000 1.085 149 L CA 1.405 56.281 54.840 0.059 0.000 0.755 149 L CB -0.508 41.611 42.059 0.101 0.000 0.904 149 L HN 0.360 nan 8.230 nan 0.000 0.435 150 Y N 0.839 121.105 120.300 -0.057 0.000 2.153 150 Y HA -0.184 4.365 4.550 -0.002 0.000 0.289 150 Y C 2.574 178.414 175.900 -0.099 0.000 1.127 150 Y CA 1.374 59.423 58.100 -0.085 0.000 1.131 150 Y CB -0.140 38.264 38.460 -0.094 0.000 0.995 150 Y HN 0.073 nan 8.280 nan 0.000 0.505 151 E N 0.868 120.921 120.200 -0.244 0.000 2.049 151 E HA -0.271 4.078 4.350 -0.001 0.000 0.198 151 E C 2.384 178.800 176.600 -0.307 0.000 1.007 151 E CA 1.528 57.735 56.400 -0.322 0.000 0.809 151 E CB -0.950 28.706 29.700 -0.073 0.000 0.749 151 E HN 0.600 nan 8.360 nan 0.000 0.450 152 A N 1.571 124.220 122.820 -0.285 0.000 2.014 152 A HA 0.080 4.400 4.320 -0.001 0.000 0.218 152 A C 1.540 179.008 177.584 -0.194 0.000 1.163 152 A CA 1.279 53.161 52.037 -0.258 0.000 0.652 152 A CB -0.500 18.285 19.000 -0.359 0.000 0.808 152 A HN 0.232 nan 8.150 nan 0.000 0.449 153 G N -1.717 106.962 108.800 -0.201 0.000 2.531 153 G HA2 0.437 4.396 3.960 -0.001 0.000 0.313 153 G HA3 0.437 4.396 3.960 -0.001 0.000 0.313 153 G C -0.530 174.257 174.900 -0.188 0.000 1.238 153 G CA -0.152 44.856 45.100 -0.153 0.000 0.994 153 G HN 0.049 nan 8.290 nan 0.000 0.493 154 D N -0.792 119.527 120.400 -0.135 0.000 2.402 154 D HA 0.142 4.781 4.640 -0.001 0.000 0.216 154 D C 1.022 177.258 176.300 -0.107 0.000 1.128 154 D CA -0.039 53.888 54.000 -0.122 0.000 0.833 154 D CB 0.500 41.250 40.800 -0.083 0.000 0.971 154 D HN 0.188 nan 8.370 nan 0.000 0.503 155 R N 0.119 120.551 120.500 -0.113 0.000 2.543 155 R HA 0.392 4.732 4.340 -0.001 0.000 0.268 155 R C 0.492 176.803 176.300 0.019 0.000 1.067 155 R CA -0.325 55.724 56.100 -0.085 0.000 1.142 155 R CB 0.984 31.188 30.300 -0.159 0.000 1.110 155 R HN -0.127 nan 8.270 nan 0.000 0.549 156 S N 0.219 115.932 115.700 0.022 0.000 2.585 156 S HA 0.023 4.492 4.470 -0.001 0.000 0.273 156 S C 1.364 176.013 174.600 0.081 0.000 1.339 156 S CA -0.445 57.802 58.200 0.080 0.000 1.028 156 S CB 0.666 63.874 63.200 0.014 0.000 0.906 156 S HN 0.608 nan 8.310 nan 0.000 0.528 157 R N 1.779 122.279 120.500 -0.000 0.000 2.189 157 R HA -0.059 4.280 4.340 -0.001 0.000 0.223 157 R C 1.153 177.346 176.300 -0.179 0.000 1.092 157 R CA 1.454 57.385 56.100 -0.282 0.000 0.989 157 R CB -0.350 29.589 30.300 -0.602 0.000 0.876 157 R HN 0.506 nan 8.270 nan 0.000 0.457 158 E N 1.383 121.517 120.200 -0.110 0.000 2.153 158 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 158 E C 1.725 178.287 176.600 -0.063 0.000 0.988 158 E CA 1.324 57.673 56.400 -0.086 0.000 0.811 158 E CB 0.007 29.672 29.700 -0.060 0.000 0.746 158 E HN 0.509 nan 8.360 nan 0.000 0.466 159 Q N -0.302 119.465 119.800 -0.055 0.000 2.408 159 Q HA 0.098 4.437 4.340 -0.001 0.000 0.205 159 Q C -0.421 175.553 176.000 -0.043 0.000 0.919 159 Q CA 0.145 55.917 55.803 -0.051 0.000 0.932 159 Q CB 1.063 29.748 28.738 -0.089 0.000 1.058 159 Q HN 0.070 nan 8.270 nan 0.000 0.517 160 V N 2.330 122.223 119.914 -0.035 0.000 2.277 160 V HA 0.336 4.455 4.120 -0.001 0.000 0.269 160 V C -0.322 175.762 176.094 -0.017 0.000 1.036 160 V CA -0.206 62.093 62.300 -0.003 0.000 0.821 160 V CB 0.677 32.525 31.823 0.042 0.000 1.052 160 V HN 0.130 nan 8.190 nan 0.000 0.462 161 I N 3.464 124.038 120.570 0.007 0.000 2.404 161 I HA 0.683 4.853 4.170 -0.001 0.000 0.293 161 I C 0.782 176.917 176.117 0.031 0.000 0.992 161 I CA -0.406 60.892 61.300 -0.002 0.000 1.149 161 I CB 2.025 40.030 38.000 0.009 0.000 1.315 161 I HN 0.615 nan 8.210 nan 0.000 0.446 162 G N 5.093 113.898 108.800 0.009 0.000 2.372 162 G HA2 0.532 4.491 3.960 -0.001 0.000 0.323 162 G HA3 0.532 4.491 3.960 -0.001 0.000 0.323 162 G C -1.380 173.543 174.900 0.037 0.000 1.152 162 G CA -0.349 44.774 45.100 0.039 0.000 0.906 162 G HN 0.444 nan 8.290 nan 0.000 0.460 163 F N 2.262 122.173 119.950 -0.063 0.000 2.399 163 F HA 0.659 5.185 4.527 -0.001 0.000 0.334 163 F C 0.905 176.587 175.800 -0.197 0.000 1.097 163 F CA 0.888 58.828 58.000 -0.100 0.000 1.076 163 F CB 2.144 41.097 39.000 -0.079 0.000 1.162 163 F HN 0.735 nan 8.300 nan 0.000 0.495 164 G N 2.751 110.846 108.800 -1.174 0.000 4.197 164 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.197 164 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.197 164 G C 1.244 175.669 174.900 -0.791 0.000 1.033 164 G CA 0.181 44.621 45.100 -1.099 0.000 0.876 164 G HN 1.114 nan 8.290 nan 0.000 0.314 165 G N 1.177 109.676 108.800 -0.502 0.000 2.503 165 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.221 165 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.221 165 G C 1.681 176.400 174.900 -0.303 0.000 1.131 165 G CA 2.137 47.058 45.100 -0.299 0.000 0.756 165 G HN 0.713 nan 8.290 nan 0.000 0.572 166 R N 0.165 120.357 120.500 -0.512 0.000 2.115 166 R HA 0.069 4.409 4.340 -0.001 0.000 0.230 166 R C 2.261 178.488 176.300 -0.121 0.000 1.111 166 R CA 1.395 57.318 56.100 -0.294 0.000 0.976 166 R CB -0.608 29.558 30.300 -0.222 0.000 0.870 166 R HN 0.402 nan 8.270 nan 0.000 0.445 167 L N -0.014 121.065 121.223 -0.239 0.000 2.162 167 L HA 0.081 4.420 4.340 -0.001 0.000 0.205 167 L C 1.110 178.028 176.870 0.080 0.000 1.086 167 L CA 1.772 56.655 54.840 0.071 0.000 0.778 167 L CB -0.383 41.797 42.059 0.202 0.000 0.928 167 L HN 0.089 nan 8.230 nan 0.000 0.446 168 D N -0.368 120.048 120.400 0.028 0.000 2.144 168 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 168 D C 2.145 178.499 176.300 0.091 0.000 0.984 168 D CA 1.605 55.649 54.000 0.072 0.000 0.834 168 D CB 0.001 40.826 40.800 0.041 0.000 0.955 168 D HN 0.396 nan 8.370 nan 0.000 0.465 169 S N 0.782 116.533 115.700 0.084 0.000 2.383 169 S HA -0.070 4.400 4.470 -0.001 0.000 0.227 169 S C 2.171 176.893 174.600 0.204 0.000 1.026 169 S CA 0.860 59.161 58.200 0.167 0.000 0.981 169 S CB -0.130 63.147 63.200 0.129 0.000 0.818 169 S HN 0.348 nan 8.310 nan 0.000 0.472 170 A N 2.210 125.133 122.820 0.172 0.000 1.908 170 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 170 A C 2.182 179.899 177.584 0.221 0.000 1.181 170 A CA 1.534 53.682 52.037 0.185 0.000 0.627 170 A CB -0.467 18.639 19.000 0.177 0.000 0.818 170 A HN 0.441 nan 8.150 nan 0.000 0.445 171 R N -2.226 118.410 120.500 0.228 0.000 2.073 171 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 171 R C 2.003 178.499 176.300 0.326 0.000 1.120 171 R CA 1.306 57.568 56.100 0.270 0.000 0.967 171 R CB -0.461 29.968 30.300 0.215 0.000 0.862 171 R HN 0.528 nan 8.270 nan 0.000 0.436 172 F N 2.058 122.064 119.950 0.093 0.000 2.126 172 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 172 F C 2.022 177.866 175.800 0.073 0.000 1.096 172 F CA 1.484 59.510 58.000 0.043 0.000 1.255 172 F CB -0.139 38.841 39.000 -0.033 0.000 0.997 172 F HN -0.173 nan 8.300 nan 0.000 0.479 173 R N -1.647 118.926 120.500 0.122 0.000 2.092 173 R HA -0.208 4.132 4.340 -0.001 0.000 0.231 173 R C 2.182 178.534 176.300 0.086 0.000 1.119 173 R CA 1.617 57.730 56.100 0.022 0.000 0.970 173 R CB -1.018 29.329 30.300 0.079 0.000 0.864 173 R HN 0.413 nan 8.270 nan 0.000 0.440 174 Y N 1.698 122.036 120.300 0.065 0.000 2.097 174 Y HA -0.263 4.286 4.550 -0.001 0.000 0.282 174 Y C 2.130 178.076 175.900 0.077 0.000 1.152 174 Y CA 1.811 59.955 58.100 0.073 0.000 1.136 174 Y CB -0.436 38.076 38.460 0.087 0.000 0.975 174 Y HN -0.085 nan 8.280 nan 0.000 0.498 175 V N -1.345 118.495 119.914 -0.124 0.000 2.809 175 V HA -0.166 3.954 4.120 -0.001 0.000 0.256 175 V C 2.135 178.172 176.094 -0.096 0.000 1.080 175 V CA 1.669 63.850 62.300 -0.199 0.000 1.102 175 V CB -1.004 30.831 31.823 0.020 0.000 0.705 175 V HN 0.474 nan 8.190 nan 0.000 0.475 176 L N 1.803 122.992 121.223 -0.056 0.000 2.093 176 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 176 L C 3.021 179.961 176.870 0.118 0.000 1.085 176 L CA 1.921 56.788 54.840 0.046 0.000 0.755 176 L CB -0.570 41.420 42.059 -0.115 0.000 0.904 176 L HN 0.622 nan 8.230 nan 0.000 0.435 177 S N -1.179 114.519 115.700 -0.003 0.000 2.428 177 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 177 S C 1.803 176.388 174.600 -0.025 0.000 1.014 177 S CA 0.650 58.861 58.200 0.019 0.000 0.957 177 S CB -0.178 63.035 63.200 0.022 0.000 0.784 177 S HN 0.341 nan 8.310 nan 0.000 0.499 178 E N 1.305 121.405 120.200 -0.166 0.000 2.072 178 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 178 E C 2.100 178.645 176.600 -0.091 0.000 0.982 178 E CA 1.352 57.647 56.400 -0.175 0.000 0.803 178 E CB -0.387 29.095 29.700 -0.364 0.000 0.755 178 E HN 0.727 nan 8.360 nan 0.000 0.453 179 E N 0.069 120.219 120.200 -0.083 0.000 2.072 179 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 179 E C 1.393 177.854 176.600 -0.233 0.000 0.985 179 E CA 1.048 57.354 56.400 -0.157 0.000 0.801 179 E CB -0.297 29.293 29.700 -0.183 0.000 0.750 179 E HN 0.189 nan 8.360 nan 0.000 0.452 180 F N 0.172 120.111 119.950 -0.018 0.000 2.727 180 F HA 0.187 4.713 4.527 -0.001 0.000 0.302 180 F C 0.328 176.116 175.800 -0.020 0.000 1.097 180 F CA 0.336 58.327 58.000 -0.016 0.000 1.330 180 F CB 0.215 39.208 39.000 -0.011 0.000 1.084 180 F HN -0.082 nan 8.300 nan 0.000 0.578 181 D N 1.118 121.583 120.400 0.109 0.000 2.697 181 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 181 D C -0.242 176.104 176.300 0.075 0.000 1.167 181 D CA 0.649 54.688 54.000 0.065 0.000 0.656 181 D CB -0.565 40.258 40.800 0.039 0.000 1.025 181 D HN 0.296 nan 8.370 nan 0.000 0.419 182 A N 0.554 123.424 122.820 0.083 0.000 2.380 182 A HA 0.801 5.120 4.320 -0.001 0.000 0.315 182 A C -2.548 175.061 177.584 0.043 0.000 1.101 182 A CA -1.432 50.638 52.037 0.054 0.000 0.771 182 A CB 1.378 20.404 19.000 0.043 0.000 1.287 182 A HN 0.110 nan 8.150 nan 0.000 0.436 183 P HA 0.086 nan 4.420 nan 0.000 0.268 183 P C 0.992 178.316 177.300 0.039 0.000 1.205 183 P CA -0.106 63.016 63.100 0.037 0.000 0.771 183 P CB 0.756 32.472 31.700 0.027 0.000 0.858 184 V N 3.124 123.074 119.914 0.060 0.000 2.407 184 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 184 V C 1.919 178.040 176.094 0.046 0.000 1.055 184 V CA 1.941 64.282 62.300 0.069 0.000 1.049 184 V CB -0.863 31.032 31.823 0.121 0.000 0.662 184 V HN 0.533 nan 8.190 nan 0.000 0.455 185 Q N -0.380 119.443 119.800 0.038 0.000 2.500 185 Q HA -0.120 4.219 4.340 -0.001 0.000 0.213 185 Q C 1.260 177.267 176.000 0.012 0.000 0.974 185 Q CA 1.096 56.914 55.803 0.026 0.000 0.918 185 Q CB -0.146 28.605 28.738 0.022 0.000 0.980 185 Q HN 0.587 nan 8.270 nan 0.000 0.505 186 N N -0.574 118.128 118.700 0.004 0.000 2.280 186 N HA 0.055 4.794 4.740 -0.001 0.000 0.192 186 N C -0.773 174.714 175.510 -0.038 0.000 1.109 186 N CA 0.172 53.213 53.050 -0.015 0.000 0.855 186 N CB 0.959 39.437 38.487 -0.015 0.000 0.974 186 N HN -0.092 nan 8.380 nan 0.000 0.482 187 V N 0.772 120.669 119.914 -0.028 0.000 2.435 187 V HA 0.328 4.447 4.120 -0.001 0.000 0.290 187 V C -0.067 176.005 176.094 -0.036 0.000 1.030 187 V CA -0.769 61.497 62.300 -0.057 0.000 0.881 187 V CB 2.039 33.828 31.823 -0.057 0.000 0.983 187 V HN -0.006 nan 8.190 nan 0.000 0.445 188 E N 2.469 122.639 120.200 -0.051 0.000 2.129 188 E HA 0.684 5.033 4.350 -0.001 0.000 0.268 188 E C 0.000 176.580 176.600 -0.034 0.000 0.900 188 E CA -0.162 56.226 56.400 -0.019 0.000 0.755 188 E CB 1.847 31.538 29.700 -0.016 0.000 1.117 188 E HN 0.927 nan 8.360 nan 0.000 0.410 189 G N 1.616 110.421 108.800 0.008 0.000 2.718 189 G HA2 0.594 4.554 3.960 -0.001 0.000 0.295 189 G HA3 0.594 4.554 3.960 -0.001 0.000 0.295 189 G C -1.027 174.040 174.900 0.279 0.000 1.421 189 G CA -0.450 44.691 45.100 0.068 0.000 0.902 189 G HN 0.324 nan 8.290 nan 0.000 0.501 190 T N 1.400 116.195 114.554 0.402 0.000 2.952 190 T HA 0.478 4.827 4.350 -0.001 0.000 0.305 190 T C -0.697 174.083 174.700 0.133 0.000 1.064 190 T CA -0.483 61.802 62.100 0.308 0.000 1.008 190 T CB 1.517 70.631 68.868 0.409 0.000 1.078 190 T HN 0.391 nan 8.240 nan 0.000 0.459 191 I N 3.845 124.410 120.570 -0.009 0.000 2.339 191 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 191 I C 0.136 176.186 176.117 -0.111 0.000 0.994 191 I CA -0.548 60.646 61.300 -0.177 0.000 1.191 191 I CB 0.927 38.797 38.000 -0.217 0.000 1.343 191 I HN 0.507 nan 8.210 nan 0.000 0.458 192 L N 4.307 125.453 121.223 -0.128 0.000 2.687 192 L HA 0.846 5.185 4.340 -0.001 0.000 0.252 192 L C 1.098 177.896 176.870 -0.121 0.000 1.115 192 L CA -0.447 54.316 54.840 -0.128 0.000 0.893 192 L CB 0.959 42.922 42.059 -0.159 0.000 1.670 192 L HN 0.796 nan 8.230 nan 0.000 0.531 193 G N 0.270 109.040 108.800 -0.049 0.000 2.542 193 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.235 193 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.235 193 G C -0.384 174.497 174.900 -0.032 0.000 1.286 193 G CA -0.122 44.892 45.100 -0.143 0.000 0.904 193 G HN 0.715 nan 8.290 nan 0.000 0.577 194 E N 0.052 120.172 120.200 -0.134 0.000 2.392 194 E HA 0.271 4.621 4.350 -0.001 0.000 0.264 194 E C 0.060 176.644 176.600 -0.026 0.000 1.024 194 E CA -0.223 56.147 56.400 -0.049 0.000 0.903 194 E CB 0.263 29.901 29.700 -0.104 0.000 0.963 194 E HN 0.634 nan 8.360 nan 0.000 0.432 195 H N 3.317 122.352 119.070 -0.058 0.000 3.118 195 H HA 0.382 4.937 4.556 -0.001 0.000 0.266 195 H C 0.009 175.310 175.328 -0.045 0.000 1.465 195 H CA 1.054 57.064 56.048 -0.063 0.000 1.460 195 H CB -0.215 29.513 29.762 -0.057 0.000 1.661 195 H HN 0.659 nan 8.280 nan 0.000 0.516 196 G N 3.311 111.911 108.800 -0.334 0.000 2.439 196 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.186 196 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.186 196 G C 0.087 174.880 174.900 -0.177 0.000 1.260 196 G CA -0.022 44.925 45.100 -0.254 0.000 1.020 196 G HN 0.423 nan 8.290 nan 0.000 0.470 197 D N 0.263 120.584 120.400 -0.133 0.000 2.097 197 D HA 0.225 4.864 4.640 -0.001 0.000 0.197 197 D C 2.194 178.418 176.300 -0.128 0.000 0.984 197 D CA 1.760 55.691 54.000 -0.114 0.000 0.826 197 D CB -0.123 40.624 40.800 -0.089 0.000 0.973 197 D HN 0.725 nan 8.370 nan 0.000 0.460 198 A N 1.077 123.812 122.820 -0.143 0.000 2.916 198 A HA 0.122 4.441 4.320 -0.001 0.000 0.254 198 A C 0.332 177.786 177.584 -0.216 0.000 1.544 198 A CA -0.309 51.620 52.037 -0.181 0.000 1.224 198 A CB -1.077 17.804 19.000 -0.198 0.000 1.012 198 A HN 0.367 nan 8.150 nan 0.000 0.636 199 Q N -0.623 119.061 119.800 -0.193 0.000 2.382 199 Q HA 0.491 4.830 4.340 -0.001 0.000 0.229 199 Q C -0.935 174.919 176.000 -0.242 0.000 1.006 199 Q CA -0.385 55.295 55.803 -0.206 0.000 0.916 199 Q CB 1.031 29.655 28.738 -0.189 0.000 1.235 199 Q HN 0.165 nan 8.270 nan 0.000 0.512 200 V N 1.540 121.303 119.914 -0.252 0.000 2.465 200 V HA 0.303 4.422 4.120 -0.001 0.000 0.263 200 V C -2.492 173.447 176.094 -0.259 0.000 0.981 200 V CA -1.666 60.480 62.300 -0.257 0.000 0.838 200 V CB 0.795 32.464 31.823 -0.257 0.000 1.068 200 V HN 0.738 nan 8.190 nan 0.000 0.458 201 P HA 0.171 nan 4.420 nan 0.000 0.276 201 P C 0.042 177.113 177.300 -0.381 0.000 1.264 201 P CA 0.098 62.805 63.100 -0.655 0.000 0.769 201 P CB 1.035 32.088 31.700 -1.079 0.000 0.840 202 V N 5.249 125.056 119.914 -0.177 0.000 2.071 202 V HA 0.063 4.182 4.120 -0.001 0.000 0.254 202 V C 1.073 177.256 176.094 0.147 0.000 1.456 202 V CA 0.202 62.559 62.300 0.095 0.000 1.383 202 V CB -1.652 30.316 31.823 0.242 0.000 1.433 202 V HN 0.456 nan 8.190 nan 0.000 0.499 203 F N 2.072 122.136 119.950 0.190 0.000 2.269 203 F HA -0.178 4.349 4.527 -0.001 0.000 0.301 203 F C 2.660 178.584 175.800 0.206 0.000 1.082 203 F CA 1.751 59.820 58.000 0.114 0.000 1.360 203 F CB -0.346 38.637 39.000 -0.028 0.000 1.041 203 F HN 0.570 nan 8.300 nan 0.000 0.512 204 S N -0.648 115.279 115.700 0.377 0.000 2.474 204 S HA -0.128 4.342 4.470 -0.001 0.000 0.235 204 S C 1.516 176.228 174.600 0.185 0.000 0.997 204 S CA 0.805 59.170 58.200 0.275 0.000 0.949 204 S CB -0.389 62.944 63.200 0.222 0.000 0.766 204 S HN 0.424 nan 8.310 nan 0.000 0.517 205 K N 0.806 121.296 120.400 0.151 0.000 2.373 205 K HA 0.328 4.647 4.320 -0.001 0.000 0.202 205 K C -0.533 176.096 176.600 0.047 0.000 1.025 205 K CA -0.169 56.138 56.287 0.034 0.000 1.115 205 K CB 0.848 33.272 32.500 -0.127 0.000 0.858 205 K HN 0.179 nan 8.250 nan 0.000 0.525 206 V N 1.987 121.990 119.914 0.148 0.000 2.599 206 V HA -0.020 4.099 4.120 -0.001 0.000 0.300 206 V C 0.173 176.297 176.094 0.050 0.000 1.034 206 V CA 0.424 62.790 62.300 0.110 0.000 1.115 206 V CB 1.229 33.184 31.823 0.220 0.000 0.934 206 V HN 0.118 nan 8.190 nan 0.000 0.485 207 S N 3.839 119.517 115.700 -0.037 0.000 2.519 207 S HA 0.626 5.096 4.470 -0.001 0.000 0.309 207 S C -0.575 173.937 174.600 -0.146 0.000 1.100 207 S CA -0.518 57.633 58.200 -0.082 0.000 1.059 207 S CB 1.761 64.921 63.200 -0.067 0.000 1.008 207 S HN 0.445 nan 8.310 nan 0.000 0.478 208 V N 3.735 123.510 119.914 -0.231 0.000 2.407 208 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 208 V C 0.166 176.144 176.094 -0.192 0.000 1.018 208 V CA -0.491 61.640 62.300 -0.282 0.000 0.842 208 V CB 1.344 32.809 31.823 -0.597 0.000 0.996 208 V HN 0.974 nan 8.190 nan 0.000 0.426 209 D N 2.126 122.456 120.400 -0.117 0.000 2.975 209 D HA -0.217 4.422 4.640 -0.001 0.000 0.168 209 D C 0.645 176.906 176.300 -0.064 0.000 1.704 209 D CA 2.767 56.723 54.000 -0.073 0.000 1.953 209 D CB -0.717 40.046 40.800 -0.062 0.000 1.364 209 D HN 1.399 nan 8.370 nan 0.000 0.409 210 T N -4.135 110.367 114.554 -0.086 0.000 2.849 210 T HA 0.007 4.356 4.350 -0.001 0.000 0.253 210 T C -1.961 172.681 174.700 -0.098 0.000 1.663 210 T CA -0.126 61.921 62.100 -0.088 0.000 1.005 210 T CB -0.273 68.533 68.868 -0.103 0.000 2.225 210 T HN -0.035 nan 8.240 nan 0.000 0.504 211 D N 2.919 123.272 120.400 -0.078 0.000 2.404 211 D HA 0.409 5.048 4.640 -0.001 0.000 0.267 211 D C -1.913 174.346 176.300 -0.068 0.000 1.194 211 D CA -0.830 53.142 54.000 -0.048 0.000 0.910 211 D CB 1.542 42.333 40.800 -0.015 0.000 1.090 211 D HN 0.549 nan 8.370 nan 0.000 0.511 220 F N 1.111 121.045 119.950 -0.027 0.000 2.553 220 F HA 0.260 4.787 4.527 -0.001 0.000 0.335 220 F C 0.881 176.568 175.800 -0.189 0.000 1.148 220 F CA -0.716 57.214 58.000 -0.117 0.000 0.963 220 F CB 1.737 40.596 39.000 -0.236 0.000 1.217 220 F HN 0.304 nan 8.300 nan 0.000 0.441 221 S N 1.160 116.849 115.700 -0.019 0.000 2.589 221 S HA 0.338 4.807 4.470 -0.001 0.000 0.265 221 S C 1.393 175.915 174.600 -0.130 0.000 1.342 221 S CA -0.127 58.030 58.200 -0.071 0.000 1.005 221 S CB 1.298 64.463 63.200 -0.057 0.000 0.909 221 S HN 0.847 nan 8.310 nan 0.000 0.555 222 G N 0.512 109.226 108.800 -0.143 0.000 2.422 222 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 222 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 222 G C 0.964 175.790 174.900 -0.122 0.000 1.146 222 G CA 0.769 45.764 45.100 -0.175 0.000 0.769 222 G HN 0.793 nan 8.290 nan 0.000 0.547 223 D N 0.644 120.998 120.400 -0.077 0.000 2.144 223 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 223 D C 2.360 178.634 176.300 -0.043 0.000 0.984 223 D CA 0.927 54.898 54.000 -0.049 0.000 0.834 223 D CB -0.103 40.675 40.800 -0.036 0.000 0.955 223 D HN 0.464 nan 8.370 nan 0.000 0.465 224 E N 0.592 120.766 120.200 -0.043 0.000 2.112 224 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 224 E C 2.055 178.653 176.600 -0.004 0.000 0.979 224 E CA 0.494 56.898 56.400 0.007 0.000 0.814 224 E CB 0.186 29.914 29.700 0.046 0.000 0.762 224 E HN 0.204 nan 8.360 nan 0.000 0.460 225 K N 0.850 121.147 120.400 -0.172 0.000 2.026 225 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 225 K C 2.121 178.665 176.600 -0.094 0.000 1.048 225 K CA 0.935 56.968 56.287 -0.424 0.000 0.929 225 K CB -0.001 32.007 32.500 -0.820 0.000 0.713 225 K HN 0.036 nan 8.250 nan 0.000 0.439 226 E N 0.727 120.895 120.200 -0.054 0.000 2.118 226 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 226 E C 2.170 178.799 176.600 0.049 0.000 0.992 226 E CA 1.140 57.552 56.400 0.020 0.000 0.804 226 E CB 0.094 29.796 29.700 0.002 0.000 0.741 226 E HN 0.273 nan 8.360 nan 0.000 0.458 227 Q N 0.354 120.177 119.800 0.038 0.000 2.016 227 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 227 Q C 2.561 178.615 176.000 0.090 0.000 0.978 227 Q CA 0.697 56.529 55.803 0.049 0.000 0.833 227 Q CB -0.402 28.352 28.738 0.027 0.000 0.895 227 Q HN 0.319 nan 8.270 nan 0.000 0.427 228 L N 0.379 121.686 121.223 0.139 0.000 2.013 228 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 228 L C 2.413 179.422 176.870 0.232 0.000 1.073 228 L CA 1.016 55.989 54.840 0.222 0.000 0.753 228 L CB -0.427 41.860 42.059 0.380 0.000 0.890 228 L HN 0.210 nan 8.230 nan 0.000 0.432 229 L N -0.993 120.370 121.223 0.234 0.000 2.265 229 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 229 L C 2.443 179.376 176.870 0.106 0.000 1.117 229 L CA 0.979 55.919 54.840 0.167 0.000 0.782 229 L CB -0.871 41.280 42.059 0.153 0.000 0.914 229 L HN 0.336 nan 8.230 nan 0.000 0.441 230 G N -0.790 108.068 108.800 0.095 0.000 2.426 230 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.214 230 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.214 230 G C 1.098 176.041 174.900 0.072 0.000 1.156 230 G CA 0.264 45.404 45.100 0.068 0.000 0.802 230 G HN 0.243 nan 8.290 nan 0.000 0.534 231 D N 0.404 120.855 120.400 0.084 0.000 2.117 231 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 231 D C 2.371 178.740 176.300 0.114 0.000 0.987 231 D CA 0.525 54.577 54.000 0.086 0.000 0.829 231 D CB -0.274 40.572 40.800 0.077 0.000 0.961 231 D HN 0.253 nan 8.370 nan 0.000 0.460 232 L N 0.878 122.181 121.223 0.134 0.000 2.046 232 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 232 L C 2.235 179.166 176.870 0.102 0.000 1.077 232 L CA 1.744 56.670 54.840 0.143 0.000 0.747 232 L CB -0.721 41.423 42.059 0.141 0.000 0.896 232 L HN -0.114 nan 8.230 nan 0.000 0.432 233 Q N 0.135 119.979 119.800 0.073 0.000 2.050 233 Q HA -0.285 4.054 4.340 -0.001 0.000 0.202 233 Q C 2.253 178.288 176.000 0.058 0.000 0.980 233 Q CA 2.355 58.187 55.803 0.049 0.000 0.840 233 Q CB -0.415 28.343 28.738 0.034 0.000 0.898 233 Q HN 0.669 nan 8.270 nan 0.000 0.424 234 E N -0.891 119.350 120.200 0.068 0.000 2.110 234 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 234 E C 1.885 178.539 176.600 0.090 0.000 0.988 234 E CA 1.166 57.608 56.400 0.070 0.000 0.804 234 E CB -0.283 29.459 29.700 0.071 0.000 0.745 234 E HN 0.382 nan 8.360 nan 0.000 0.458 235 S N -0.615 115.160 115.700 0.125 0.000 2.355 235 S HA -0.128 4.341 4.470 -0.001 0.000 0.222 235 S C 1.975 176.644 174.600 0.115 0.000 1.031 235 S CA 1.120 59.417 58.200 0.161 0.000 0.993 235 S CB -0.249 63.103 63.200 0.254 0.000 0.859 235 S HN 0.436 nan 8.310 nan 0.000 0.453 236 A N 1.345 124.225 122.820 0.100 0.000 1.972 236 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 236 A C 2.154 179.768 177.584 0.050 0.000 1.169 236 A CA 1.390 53.471 52.037 0.073 0.000 0.635 236 A CB -0.452 18.584 19.000 0.061 0.000 0.810 236 A HN 0.523 nan 8.150 nan 0.000 0.446 237 M N -0.295 119.333 119.600 0.046 0.000 2.288 237 M HA -0.059 4.420 4.480 -0.001 0.000 0.266 237 M C 1.115 177.434 176.300 0.032 0.000 1.072 237 M CA 0.996 56.315 55.300 0.032 0.000 1.132 237 M CB -1.244 31.372 32.600 0.028 0.000 1.386 237 M HN 0.312 nan 8.290 nan 0.000 0.432 238 D N 0.360 120.787 120.400 0.045 0.000 2.182 238 D HA -0.114 4.526 4.640 -0.001 0.000 0.201 238 D C 2.146 178.462 176.300 0.026 0.000 0.986 238 D CA 1.107 55.132 54.000 0.041 0.000 0.847 238 D CB 0.006 40.842 40.800 0.059 0.000 0.942 238 D HN 0.188 nan 8.370 nan 0.000 0.467 239 V N 0.521 120.450 119.914 0.024 0.000 2.341 239 V HA -0.079 4.040 4.120 -0.001 0.000 0.240 239 V C 2.534 178.624 176.094 -0.006 0.000 1.035 239 V CA 0.553 62.855 62.300 0.004 0.000 1.033 239 V CB -0.269 31.560 31.823 0.010 0.000 0.678 239 V HN 0.083 nan 8.190 nan 0.000 0.464 240 I N 0.012 120.585 120.570 0.005 0.000 2.163 240 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 240 I C 2.630 178.743 176.117 -0.006 0.000 1.085 240 I CA 1.643 62.943 61.300 -0.000 0.000 1.347 240 I CB -0.141 37.863 38.000 0.007 0.000 1.044 240 I HN 0.353 nan 8.210 nan 0.000 0.408 241 E N -0.170 120.030 120.200 0.000 0.000 2.201 241 E HA 0.030 4.379 4.350 -0.001 0.000 0.193 241 E C 2.275 178.874 176.600 -0.001 0.000 0.957 241 E CA 0.450 56.850 56.400 -0.000 0.000 0.858 241 E CB 0.122 29.825 29.700 0.005 0.000 0.816 241 E HN 0.469 nan 8.360 nan 0.000 0.475 242 R N 0.744 121.246 120.500 0.003 0.000 2.090 242 R HA 0.095 4.434 4.340 -0.001 0.000 0.219 242 R C 2.347 178.646 176.300 -0.002 0.000 1.100 242 R CA 0.702 56.805 56.100 0.005 0.000 0.991 242 R CB 0.057 30.366 30.300 0.015 0.000 0.893 242 R HN -0.062 nan 8.270 nan 0.000 0.443 243 K N -0.147 120.247 120.400 -0.010 0.000 2.076 243 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 243 K C 0.928 177.504 176.600 -0.039 0.000 1.051 243 K CA 1.520 57.790 56.287 -0.028 0.000 0.949 243 K CB 0.175 32.646 32.500 -0.048 0.000 0.726 243 K HN 0.300 nan 8.250 nan 0.000 0.443 244 G N -0.509 108.270 108.800 -0.036 0.000 2.175 244 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.244 244 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.244 244 G C -0.082 174.786 174.900 -0.053 0.000 0.982 244 G CA 0.144 45.222 45.100 -0.037 0.000 0.641 244 G HN 0.747 nan 8.290 nan 0.000 0.527 245 A N -1.013 121.762 122.820 -0.074 0.000 2.565 245 A HA 0.751 5.070 4.320 -0.001 0.000 0.298 245 A C -0.373 177.135 177.584 -0.127 0.000 1.062 245 A CA 0.472 52.449 52.037 -0.101 0.000 0.723 245 A CB 0.929 19.848 19.000 -0.135 0.000 1.282 245 A HN 0.905 nan 8.150 nan 0.000 0.400 246 T N 1.771 116.264 114.554 -0.102 0.000 2.744 246 T HA 0.513 4.862 4.350 -0.001 0.000 0.291 246 T C 0.664 175.270 174.700 -0.156 0.000 0.957 246 T CA 0.232 62.276 62.100 -0.094 0.000 1.002 246 T CB 1.415 70.278 68.868 -0.009 0.000 0.919 246 T HN 0.801 nan 8.240 nan 0.000 0.468 247 E N 1.755 121.811 120.200 -0.239 0.000 3.863 247 E HA 0.110 4.459 4.350 -0.001 0.000 0.197 247 E C 0.758 177.253 176.600 -0.175 0.000 1.299 247 E CA -0.214 55.968 56.400 -0.363 0.000 1.522 247 E CB 0.019 29.251 29.700 -0.780 0.000 1.732 247 E HN 0.718 nan 8.360 nan 0.000 0.560 248 W N 1.382 122.689 121.300 0.011 0.000 2.388 248 W HA 0.092 4.751 4.660 -0.002 0.000 0.294 248 W C 2.031 178.569 176.519 0.032 0.000 1.212 248 W CA 0.341 57.697 57.345 0.019 0.000 1.271 248 W CB -0.432 29.037 29.460 0.015 0.000 1.126 248 W HN 0.319 nan 8.180 nan 0.000 0.535 249 G N 2.402 111.331 108.800 0.215 0.000 2.628 249 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 249 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 249 G C -0.399 174.622 174.900 0.201 0.000 1.240 249 G CA 1.704 46.919 45.100 0.192 0.000 0.792 249 G HN 0.122 nan 8.290 nan 0.000 0.593 250 P HA 0.006 nan 4.420 nan 0.000 0.219 250 P C 2.003 179.184 177.300 -0.199 0.000 1.150 250 P CA 1.908 64.995 63.100 -0.022 0.000 0.814 250 P CB -0.179 31.470 31.700 -0.084 0.000 0.787 251 A N 0.424 123.219 122.820 -0.041 0.000 1.877 251 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 251 A C 2.524 180.121 177.584 0.022 0.000 1.186 251 A CA 2.009 54.041 52.037 -0.008 0.000 0.620 251 A CB -1.124 17.966 19.000 0.149 0.000 0.822 251 A HN 0.027 nan 8.150 nan 0.000 0.443 252 R N -0.124 120.436 120.500 0.100 0.000 2.066 252 R HA -0.017 4.322 4.340 -0.001 0.000 0.232 252 R C 2.217 178.599 176.300 0.136 0.000 1.131 252 R CA 1.828 57.990 56.100 0.104 0.000 0.955 252 R CB -1.395 28.974 30.300 0.116 0.000 0.851 252 R HN 0.396 nan 8.270 nan 0.000 0.432 253 G N -0.500 108.420 108.800 0.200 0.000 2.442 253 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 253 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 253 G C 1.431 176.484 174.900 0.254 0.000 1.141 253 G CA 1.070 46.400 45.100 0.384 0.000 0.763 253 G HN 0.249 nan 8.290 nan 0.000 0.554 254 V N 1.434 121.217 119.914 -0.218 0.000 2.307 254 V HA -0.093 4.026 4.120 -0.001 0.000 0.245 254 V C 3.333 179.398 176.094 -0.049 0.000 1.045 254 V CA 1.953 64.083 62.300 -0.285 0.000 1.024 254 V CB -0.830 30.722 31.823 -0.451 0.000 0.651 254 V HN 0.473 nan 8.190 nan 0.000 0.449 255 A N -1.018 121.793 122.820 -0.015 0.000 1.940 255 A HA -0.331 3.988 4.320 -0.001 0.000 0.219 255 A C 2.164 179.803 177.584 0.092 0.000 1.176 255 A CA 2.320 54.370 52.037 0.021 0.000 0.631 255 A CB -1.013 17.987 19.000 0.000 0.000 0.814 255 A HN 0.774 nan 8.150 nan 0.000 0.446 256 H N -1.035 118.048 119.070 0.023 0.000 2.353 256 H HA -0.089 4.466 4.556 -0.002 0.000 0.300 256 H C 2.101 177.456 175.328 0.045 0.000 1.090 256 H CA 1.673 57.745 56.048 0.040 0.000 1.327 256 H CB -0.090 29.721 29.762 0.080 0.000 1.383 256 H HN 0.481 nan 8.280 nan 0.000 0.508 257 M N -0.164 119.480 119.600 0.074 0.000 2.200 257 M HA -0.131 4.348 4.480 -0.001 0.000 0.265 257 M C 2.473 178.788 176.300 0.024 0.000 1.066 257 M CA 0.760 56.063 55.300 0.007 0.000 1.127 257 M CB 0.125 32.773 32.600 0.079 0.000 1.379 257 M HN 0.137 nan 8.290 nan 0.000 0.420 258 V N 0.660 120.593 119.914 0.032 0.000 2.343 258 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 258 V C 2.236 178.322 176.094 -0.014 0.000 1.051 258 V CA 2.185 64.493 62.300 0.012 0.000 1.036 258 V CB -0.768 31.056 31.823 0.003 0.000 0.654 258 V HN 0.529 nan 8.190 nan 0.000 0.451 259 E N 0.341 120.521 120.200 -0.033 0.000 2.077 259 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 259 E C 2.205 178.771 176.600 -0.057 0.000 0.989 259 E CA 1.369 57.695 56.400 -0.124 0.000 0.800 259 E CB -0.267 29.363 29.700 -0.116 0.000 0.746 259 E HN 0.566 nan 8.360 nan 0.000 0.452 260 A N 0.539 123.371 122.820 0.020 0.000 1.972 260 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 260 A C 2.082 179.691 177.584 0.042 0.000 1.169 260 A CA 1.213 53.274 52.037 0.040 0.000 0.635 260 A CB -0.440 18.560 19.000 -0.000 0.000 0.810 260 A HN 0.341 nan 8.150 nan 0.000 0.446 261 I N -0.817 119.771 120.570 0.029 0.000 2.400 261 I HA -0.143 4.026 4.170 -0.001 0.000 0.248 261 I C 2.285 178.439 176.117 0.061 0.000 1.109 261 I CA 0.716 62.039 61.300 0.039 0.000 1.425 261 I CB -0.198 37.822 38.000 0.034 0.000 1.094 261 I HN 0.248 nan 8.210 nan 0.000 0.425 262 L N -0.283 120.975 121.223 0.059 0.000 2.056 262 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 262 L C 2.109 179.114 176.870 0.225 0.000 1.078 262 L CA 1.484 56.388 54.840 0.107 0.000 0.749 262 L CB -0.687 41.418 42.059 0.076 0.000 0.901 262 L HN 0.343 nan 8.230 nan 0.000 0.433 263 H N -1.205 117.885 119.070 0.033 0.000 2.539 263 H HA -0.049 4.507 4.556 -0.001 0.000 0.267 263 H C 0.055 175.401 175.328 0.029 0.000 0.982 263 H CA -0.064 56.002 56.048 0.030 0.000 1.146 263 H CB 0.330 30.113 29.762 0.035 0.000 1.382 263 H HN 0.237 nan 8.280 nan 0.000 0.577 264 D N 0.919 121.404 120.400 0.141 0.000 2.723 264 D HA -0.165 4.474 4.640 -0.001 0.000 0.236 264 D C 1.517 177.864 176.300 0.077 0.000 1.138 264 D CA 0.959 55.008 54.000 0.081 0.000 0.676 264 D CB -0.999 39.837 40.800 0.060 0.000 1.069 264 D HN 0.555 nan 8.370 nan 0.000 0.430 265 T N -3.160 111.450 114.554 0.093 0.000 2.915 265 T HA 0.146 4.496 4.350 -0.001 0.000 0.269 265 T C 2.057 176.795 174.700 0.063 0.000 1.071 265 T CA 1.151 63.302 62.100 0.086 0.000 1.132 265 T CB -0.210 68.720 68.868 0.104 0.000 0.878 265 T HN 1.287 nan 8.240 nan 0.000 0.479 266 G N 1.300 110.131 108.800 0.050 0.000 2.153 266 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.252 266 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.252 266 G C -0.200 174.727 174.900 0.044 0.000 0.994 266 G CA 0.365 45.489 45.100 0.040 0.000 0.698 266 G HN 0.888 nan 8.290 nan 0.000 0.521 267 E N -0.125 120.103 120.200 0.047 0.000 2.392 267 E HA 0.383 4.732 4.350 -0.001 0.000 0.264 267 E C 0.399 177.021 176.600 0.037 0.000 1.024 267 E CA -0.496 55.937 56.400 0.055 0.000 0.903 267 E CB 0.691 30.427 29.700 0.062 0.000 0.963 267 E HN 0.123 nan 8.360 nan 0.000 0.432 268 V N 6.461 126.418 119.914 0.072 0.000 2.406 268 V HA 0.319 4.438 4.120 -0.001 0.000 0.272 268 V C 0.141 176.277 176.094 0.071 0.000 1.043 268 V CA -0.209 62.141 62.300 0.083 0.000 0.915 268 V CB 0.491 32.419 31.823 0.176 0.000 0.988 268 V HN 0.565 nan 8.190 nan 0.000 0.466 269 L N 6.858 128.080 121.223 -0.002 0.000 2.434 269 L HA 0.557 4.896 4.340 -0.001 0.000 0.260 269 L C -2.554 174.260 176.870 -0.092 0.000 0.983 269 L CA -1.859 52.958 54.840 -0.038 0.000 0.820 269 L CB 3.534 45.523 42.059 -0.117 0.000 1.361 269 L HN 0.396 nan 8.230 nan 0.000 0.410 270 P HA 0.343 nan 4.420 nan 0.000 0.276 270 P C -1.287 175.899 177.300 -0.189 0.000 1.230 270 P CA -0.025 62.976 63.100 -0.166 0.000 0.776 270 P CB 1.673 33.292 31.700 -0.135 0.000 0.888 271 A N 2.134 124.843 122.820 -0.185 0.000 2.608 271 A HA 0.526 4.845 4.320 -0.001 0.000 0.292 271 A C -0.829 176.658 177.584 -0.162 0.000 1.066 271 A CA -0.598 51.333 52.037 -0.175 0.000 0.676 271 A CB 1.110 20.034 19.000 -0.126 0.000 1.277 271 A HN 0.397 nan 8.150 nan 0.000 0.413 272 S N -0.040 115.579 115.700 -0.135 0.000 2.475 272 S HA 0.702 5.171 4.470 -0.001 0.000 0.281 272 S C -0.366 174.149 174.600 -0.143 0.000 1.198 272 S CA 0.202 58.322 58.200 -0.133 0.000 1.063 272 S CB 0.068 63.227 63.200 -0.070 0.000 0.972 272 S HN 1.972 nan 8.310 nan 0.000 0.486 273 V N 2.194 121.980 119.914 -0.213 0.000 3.178 273 V HA 0.641 4.760 4.120 -0.001 0.000 0.302 273 V C -0.720 175.194 176.094 -0.299 0.000 1.262 273 V CA -1.506 60.655 62.300 -0.233 0.000 1.030 273 V CB 1.485 33.175 31.823 -0.223 0.000 1.074 273 V HN 0.738 nan 8.190 nan 0.000 0.438 274 K N 1.972 122.170 120.400 -0.337 0.000 2.451 274 K HA 0.458 4.777 4.320 -0.001 0.000 0.280 274 K C -0.816 175.595 176.600 -0.315 0.000 1.020 274 K CA 0.146 56.217 56.287 -0.361 0.000 1.008 274 K CB 0.097 32.245 32.500 -0.587 0.000 0.917 274 K HN 0.733 nan 8.250 nan 0.000 0.478 275 L N 4.282 125.355 121.223 -0.249 0.000 2.325 275 L HA 0.372 4.711 4.340 -0.001 0.000 0.278 275 L C 0.048 176.859 176.870 -0.099 0.000 1.023 275 L CA -0.393 54.337 54.840 -0.183 0.000 0.811 275 L CB 1.714 43.665 42.059 -0.181 0.000 1.249 275 L HN 0.773 nan 8.230 nan 0.000 0.431 276 E N 1.709 121.866 120.200 -0.071 0.000 4.170 276 E HA 0.286 4.635 4.350 -0.001 0.000 0.215 276 E C 0.566 177.152 176.600 -0.023 0.000 1.119 276 E CA 0.165 56.540 56.400 -0.043 0.000 1.396 276 E CB 1.019 30.684 29.700 -0.059 0.000 1.182 276 E HN 1.004 nan 8.360 nan 0.000 0.438 277 G N 1.118 109.920 108.800 0.003 0.000 2.259 277 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 277 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 277 G C 0.168 175.071 174.900 0.004 0.000 1.001 277 G CA -0.523 44.579 45.100 0.003 0.000 0.627 277 G HN 0.310 nan 8.290 nan 0.000 0.501 278 E N -0.160 120.038 120.200 -0.002 0.000 2.529 278 E HA 0.424 4.773 4.350 -0.001 0.000 0.259 278 E C 0.858 177.566 176.600 0.179 0.000 0.966 278 E CA 0.460 56.852 56.400 -0.015 0.000 0.937 278 E CB -0.316 29.366 29.700 -0.030 0.000 0.923 278 E HN 0.545 nan 8.360 nan 0.000 0.468 279 F N 0.649 120.613 119.950 0.023 0.000 2.935 279 F HA -0.291 4.235 4.527 -0.001 0.000 0.317 279 F C 1.053 176.803 175.800 -0.083 0.000 0.699 279 F CA 1.026 59.065 58.000 0.066 0.000 1.127 279 F CB -1.772 37.373 39.000 0.242 0.000 1.491 279 F HN 0.868 nan 8.300 nan 0.000 0.337 283 E N -0.160 120.158 120.200 0.197 0.000 2.447 283 E HA 0.331 4.680 4.350 -0.001 0.000 0.279 283 E C -0.967 175.685 176.600 0.087 0.000 1.053 283 E CA -0.875 55.580 56.400 0.092 0.000 0.840 283 E CB 1.947 31.678 29.700 0.051 0.000 1.409 283 E HN 0.375 nan 8.360 nan 0.000 0.461 284 D N -0.761 119.666 120.400 0.044 0.000 2.811 284 D HA -0.179 4.460 4.640 -0.001 0.000 0.231 284 D C -0.960 175.366 176.300 0.043 0.000 1.157 284 D CA 2.134 56.158 54.000 0.039 0.000 0.716 284 D CB -0.770 40.065 40.800 0.058 0.000 1.077 284 D HN 0.601 nan 8.370 nan 0.000 0.428 285 T N -2.004 112.569 114.554 0.032 0.000 2.754 285 T HA 0.852 5.202 4.350 -0.001 0.000 0.296 285 T C -1.944 172.736 174.700 -0.033 0.000 1.205 285 T CA 0.103 62.237 62.100 0.057 0.000 1.009 285 T CB 1.571 70.545 68.868 0.177 0.000 1.368 285 T HN 0.627 nan 8.240 nan 0.000 0.509 286 A N 1.958 124.780 122.820 0.003 0.000 2.480 286 A HA 0.771 5.090 4.320 -0.001 0.000 0.289 286 A C -1.204 176.382 177.584 0.004 0.000 1.044 286 A CA -0.664 51.290 52.037 -0.140 0.000 0.761 286 A CB 0.279 19.206 19.000 -0.121 0.000 1.289 286 A HN 1.244 nan 8.150 nan 0.000 0.401 287 F N 0.203 120.090 119.950 -0.105 0.000 3.397 287 F HA 0.805 5.331 4.527 -0.001 0.000 0.327 287 F C 0.245 175.962 175.800 -0.140 0.000 1.143 287 F CA -0.701 57.229 58.000 -0.116 0.000 0.864 287 F CB 0.376 39.290 39.000 -0.144 0.000 1.530 287 F HN 0.854 nan 8.300 nan 0.000 0.498 288 G N 0.621 109.515 108.800 0.156 0.000 2.372 288 G HA2 0.600 4.560 3.960 -0.001 0.000 0.283 288 G HA3 0.600 4.560 3.960 -0.001 0.000 0.283 288 G C -1.012 173.827 174.900 -0.102 0.000 1.177 288 G CA -0.122 44.948 45.100 -0.049 0.000 0.842 288 G HN 1.420 nan 8.290 nan 0.000 0.503 289 V N -0.268 119.517 119.914 -0.215 0.000 3.182 289 V HA 0.776 4.895 4.120 -0.001 0.000 0.308 289 V C -2.903 173.024 176.094 -0.278 0.000 1.240 289 V CA -2.934 59.228 62.300 -0.229 0.000 1.063 289 V CB 1.961 33.708 31.823 -0.127 0.000 1.076 289 V HN 0.497 nan 8.190 nan 0.000 0.446 290 P HA 0.400 nan 4.420 nan 0.000 0.276 290 P C -0.559 176.586 177.300 -0.257 0.000 1.264 290 P CA 0.021 62.825 63.100 -0.493 0.000 0.769 290 P CB 0.766 31.806 31.700 -1.100 0.000 0.840 291 V N 0.721 120.533 119.914 -0.170 0.000 2.680 291 V HA 0.600 4.719 4.120 -0.001 0.000 0.309 291 V C 0.052 176.112 176.094 -0.057 0.000 1.052 291 V CA -0.902 61.334 62.300 -0.106 0.000 0.908 291 V CB 2.044 33.804 31.823 -0.104 0.000 1.001 291 V HN 0.367 nan 8.190 nan 0.000 0.431 292 S N 4.745 120.426 115.700 -0.033 0.000 2.400 292 S HA 0.572 5.041 4.470 -0.001 0.000 0.295 292 S C -0.251 174.342 174.600 -0.012 0.000 1.113 292 S CA -0.556 57.642 58.200 -0.005 0.000 1.064 292 S CB -0.710 62.495 63.200 0.009 0.000 0.990 292 S HN 0.640 nan 8.310 nan 0.000 0.502 293 L N 5.089 126.305 121.223 -0.011 0.000 2.380 293 L HA 0.694 5.033 4.340 -0.001 0.000 0.273 293 L C 1.102 177.979 176.870 0.011 0.000 1.138 293 L CA -0.096 54.740 54.840 -0.008 0.000 0.832 293 L CB 0.754 42.802 42.059 -0.018 0.000 1.124 293 L HN 0.811 nan 8.230 nan 0.000 0.454 294 G N 0.263 109.072 108.800 0.014 0.000 2.500 294 G HA2 0.158 4.118 3.960 -0.001 0.000 0.299 294 G HA3 0.158 4.118 3.960 -0.001 0.000 0.299 294 G C 0.126 175.044 174.900 0.029 0.000 1.242 294 G CA -0.012 45.105 45.100 0.028 0.000 0.859 294 G HN 0.361 nan 8.290 nan 0.000 0.481 295 S N 0.205 115.926 115.700 0.034 0.000 2.407 295 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 295 S C 1.765 176.381 174.600 0.028 0.000 1.036 295 S CA 1.533 59.754 58.200 0.035 0.000 1.013 295 S CB -0.185 63.034 63.200 0.032 0.000 0.820 295 S HN 0.492 nan 8.310 nan 0.000 0.476 296 N N 0.210 118.920 118.700 0.017 0.000 2.336 296 N HA 0.201 4.941 4.740 -0.001 0.000 0.189 296 N C 1.154 176.664 175.510 0.000 0.000 1.113 296 N CA 0.773 53.827 53.050 0.007 0.000 0.858 296 N CB 0.901 39.387 38.487 -0.001 0.000 0.970 296 N HN 0.483 nan 8.380 nan 0.000 0.471 297 G N 0.368 109.171 108.800 0.005 0.000 3.138 297 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.247 297 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.247 297 G C -0.557 174.334 174.900 -0.015 0.000 1.642 297 G CA -0.227 44.871 45.100 -0.003 0.000 1.087 297 G HN 0.062 nan 8.290 nan 0.000 0.558 298 V N 3.433 123.327 119.914 -0.033 0.000 2.406 298 V HA 0.527 4.647 4.120 -0.001 0.000 0.272 298 V C 0.389 176.461 176.094 -0.037 0.000 1.043 298 V CA -0.492 61.781 62.300 -0.044 0.000 0.915 298 V CB 1.357 33.139 31.823 -0.068 0.000 0.988 298 V HN 0.576 nan 8.190 nan 0.000 0.466 302 I N 3.190 123.708 120.570 -0.087 0.000 2.304 302 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 302 I C -0.281 175.757 176.117 -0.131 0.000 1.018 302 I CA -0.704 60.528 61.300 -0.114 0.000 1.260 302 I CB 1.393 39.320 38.000 -0.121 0.000 1.390 302 I HN 0.206 nan 8.210 nan 0.000 0.475 303 V N 6.855 126.686 119.914 -0.138 0.000 2.364 303 V HA 0.147 4.266 4.120 -0.001 0.000 0.272 303 V C 0.345 176.316 176.094 -0.206 0.000 1.036 303 V CA -0.569 61.675 62.300 -0.093 0.000 0.880 303 V CB 0.891 32.738 31.823 0.041 0.000 0.991 303 V HN 0.667 nan 8.190 nan 0.000 0.460 304 E N 5.132 125.188 120.200 -0.240 0.000 1.856 304 E HA 0.113 4.462 4.350 -0.001 0.000 0.263 304 E C -0.738 175.817 176.600 -0.074 0.000 1.137 304 E CA -0.451 55.613 56.400 -0.560 0.000 1.007 304 E CB 0.352 29.669 29.700 -0.639 0.000 1.117 304 E HN 0.577 nan 8.360 nan 0.000 0.438 305 W N 1.524 122.844 121.300 0.034 0.000 2.231 305 W HA -0.014 4.645 4.660 -0.001 0.000 0.341 305 W C 0.462 177.089 176.519 0.181 0.000 1.298 305 W CA -0.581 56.850 57.345 0.145 0.000 1.266 305 W CB 0.008 29.603 29.460 0.224 0.000 1.172 305 W HN 0.309 nan 8.180 nan 0.000 0.568 306 D N 3.107 123.703 120.400 0.327 0.000 2.422 306 D HA 0.223 4.863 4.640 -0.001 0.000 0.227 306 D C 0.124 176.565 176.300 0.235 0.000 1.190 306 D CA 0.131 54.263 54.000 0.220 0.000 0.905 306 D CB -0.032 40.845 40.800 0.128 0.000 1.034 306 D HN 0.007 nan 8.370 nan 0.000 0.507 307 L N 1.833 123.222 121.223 0.277 0.000 2.399 307 L HA 0.294 4.633 4.340 -0.001 0.000 0.265 307 L C 0.913 177.897 176.870 0.189 0.000 1.089 307 L CA -1.174 53.813 54.840 0.245 0.000 0.802 307 L CB 0.786 42.994 42.059 0.249 0.000 1.180 307 L HN 0.270 nan 8.230 nan 0.000 0.454 308 D N -0.474 120.038 120.400 0.188 0.000 2.358 308 D HA -0.018 4.621 4.640 -0.001 0.000 0.244 308 D C 0.434 176.835 176.300 0.169 0.000 1.163 308 D CA -0.400 53.703 54.000 0.171 0.000 0.945 308 D CB 0.656 41.566 40.800 0.184 0.000 1.152 308 D HN 0.421 nan 8.370 nan 0.000 0.451 309 D N -0.493 119.996 120.400 0.148 0.000 2.157 309 D HA -0.275 4.364 4.640 -0.001 0.000 0.191 309 D C 1.557 177.959 176.300 0.169 0.000 1.004 309 D CA 1.661 55.743 54.000 0.136 0.000 0.854 309 D CB -0.682 40.186 40.800 0.114 0.000 0.936 309 D HN 0.659 nan 8.370 nan 0.000 0.446 310 Y N 1.304 121.641 120.300 0.061 0.000 2.181 310 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 310 Y C 2.117 178.047 175.900 0.050 0.000 1.146 310 Y CA 1.749 59.880 58.100 0.052 0.000 1.164 310 Y CB -0.139 38.355 38.460 0.057 0.000 0.982 310 Y HN -0.026 nan 8.280 nan 0.000 0.515 311 E N 0.128 120.363 120.200 0.058 0.000 2.077 311 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 311 E C 2.281 178.836 176.600 -0.075 0.000 0.989 311 E CA 1.423 57.783 56.400 -0.067 0.000 0.800 311 E CB -0.201 29.567 29.700 0.114 0.000 0.746 311 E HN 0.613 nan 8.360 nan 0.000 0.452 312 Q N 0.434 120.249 119.800 0.025 0.000 2.077 312 Q HA -0.223 4.116 4.340 -0.001 0.000 0.206 312 Q C 1.635 177.636 176.000 0.002 0.000 0.989 312 Q CA 1.489 57.321 55.803 0.049 0.000 0.853 312 Q CB 0.001 28.796 28.738 0.094 0.000 0.907 312 Q HN 0.279 nan 8.270 nan 0.000 0.418 313 D N 0.117 120.498 120.400 -0.032 0.000 2.149 313 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 313 D C 1.916 178.134 176.300 -0.136 0.000 0.972 313 D CA 0.741 54.710 54.000 -0.051 0.000 0.835 313 D CB -0.052 40.730 40.800 -0.030 0.000 0.966 313 D HN 0.225 nan 8.370 nan 0.000 0.476 314 L N 0.244 121.328 121.223 -0.233 0.000 2.201 314 L HA -0.069 4.271 4.340 -0.001 0.000 0.212 314 L C 2.462 179.139 176.870 -0.321 0.000 1.105 314 L CA 0.566 55.229 54.840 -0.296 0.000 0.775 314 L CB -0.219 41.596 42.059 -0.406 0.000 0.913 314 L HN 0.042 nan 8.230 nan 0.000 0.440 315 M N -0.558 118.862 119.600 -0.300 0.000 2.193 315 M HA -0.092 4.387 4.480 -0.001 0.000 0.265 315 M C 2.395 178.371 176.300 -0.540 0.000 1.071 315 M CA 1.520 56.558 55.300 -0.438 0.000 1.140 315 M CB 0.007 32.431 32.600 -0.293 0.000 1.369 315 M HN 0.220 nan 8.290 nan 0.000 0.423 316 A N 0.585 123.250 122.820 -0.257 0.000 1.883 316 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 316 A C 1.627 179.069 177.584 -0.238 0.000 1.186 316 A CA 2.366 54.301 52.037 -0.171 0.000 0.624 316 A CB -1.107 17.919 19.000 0.042 0.000 0.822 316 A HN 0.539 nan 8.150 nan 0.000 0.444 317 D N -0.141 120.126 120.400 -0.220 0.000 2.092 317 D HA -0.074 4.565 4.640 -0.001 0.000 0.193 317 D C 2.285 178.431 176.300 -0.258 0.000 0.994 317 D CA 1.786 55.669 54.000 -0.195 0.000 0.828 317 D CB -0.465 40.225 40.800 -0.183 0.000 0.963 317 D HN 0.410 nan 8.370 nan 0.000 0.450 318 A N 0.717 123.307 122.820 -0.384 0.000 1.908 318 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 318 A C 2.277 179.555 177.584 -0.508 0.000 1.181 318 A CA 2.562 54.307 52.037 -0.486 0.000 0.627 318 A CB -0.890 17.672 19.000 -0.731 0.000 0.818 318 A HN 0.255 nan 8.150 nan 0.000 0.445 319 A N -0.356 122.090 122.820 -0.624 0.000 1.873 319 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 319 A C 1.919 179.426 177.584 -0.129 0.000 1.186 319 A CA 1.637 53.454 52.037 -0.367 0.000 0.616 319 A CB -0.597 18.105 19.000 -0.496 0.000 0.823 319 A HN 0.628 nan 8.150 nan 0.000 0.442 320 E N -0.374 119.751 120.200 -0.126 0.000 2.049 320 E HA -0.257 4.092 4.350 -0.001 0.000 0.198 320 E C 2.150 178.726 176.600 -0.040 0.000 1.007 320 E CA 1.675 58.046 56.400 -0.048 0.000 0.809 320 E CB -0.186 29.488 29.700 -0.043 0.000 0.749 320 E HN 0.683 nan 8.360 nan 0.000 0.450 321 K N 1.034 121.390 120.400 -0.074 0.000 2.026 321 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 321 K C 2.161 178.749 176.600 -0.018 0.000 1.048 321 K CA 1.095 57.351 56.287 -0.051 0.000 0.929 321 K CB -0.111 32.342 32.500 -0.078 0.000 0.713 321 K HN 0.071 nan 8.250 nan 0.000 0.439 322 L N 0.813 122.025 121.223 -0.018 0.000 2.141 322 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 322 L C 2.696 179.618 176.870 0.088 0.000 1.094 322 L CA 1.133 55.999 54.840 0.042 0.000 0.763 322 L CB -0.340 41.755 42.059 0.059 0.000 0.908 322 L HN 0.314 nan 8.230 nan 0.000 0.437 323 S N -0.429 115.312 115.700 0.069 0.000 2.387 323 S HA -0.166 4.303 4.470 -0.001 0.000 0.226 323 S C 1.600 176.264 174.600 0.107 0.000 1.026 323 S CA 1.350 59.609 58.200 0.097 0.000 0.972 323 S CB -0.114 63.134 63.200 0.080 0.000 0.814 323 S HN 0.396 nan 8.310 nan 0.000 0.477 324 D N 1.054 121.493 120.400 0.065 0.000 2.149 324 D HA -0.034 4.605 4.640 -0.001 0.000 0.201 324 D C 2.216 178.546 176.300 0.050 0.000 0.972 324 D CA 0.836 54.866 54.000 0.050 0.000 0.835 324 D CB -0.491 40.322 40.800 0.023 0.000 0.966 324 D HN 0.540 nan 8.370 nan 0.000 0.476 325 Q N -0.417 119.415 119.800 0.052 0.000 2.030 325 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 325 Q C 2.105 178.139 176.000 0.057 0.000 0.986 325 Q CA 1.173 57.002 55.803 0.042 0.000 0.843 325 Q CB -0.284 28.479 28.738 0.041 0.000 0.904 325 Q HN 0.327 nan 8.270 nan 0.000 0.420 326 Y N 1.669 121.982 120.300 0.022 0.000 2.151 326 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 326 Y C 1.865 177.786 175.900 0.036 0.000 1.166 326 Y CA 2.003 60.125 58.100 0.037 0.000 1.163 326 Y CB -0.187 38.311 38.460 0.064 0.000 0.974 326 Y HN 0.168 nan 8.280 nan 0.000 0.511 327 D N -0.308 120.160 120.400 0.115 0.000 2.144 327 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 327 D C 2.071 178.339 176.300 -0.054 0.000 0.984 327 D CA 1.299 55.322 54.000 0.039 0.000 0.834 327 D CB -0.132 40.715 40.800 0.078 0.000 0.955 327 D HN 0.285 nan 8.370 nan 0.000 0.465 328 K N -0.422 119.946 120.400 -0.053 0.000 2.148 328 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 328 K C 2.047 178.576 176.600 -0.117 0.000 1.050 328 K CA 1.080 57.328 56.287 -0.066 0.000 0.942 328 K CB 0.029 32.502 32.500 -0.044 0.000 0.724 328 K HN 0.360 nan 8.250 nan 0.000 0.446 329 I N -2.265 118.186 120.570 -0.199 0.000 3.526 329 I HA 0.076 4.245 4.170 -0.001 0.000 0.294 329 I C 0.611 176.530 176.117 -0.329 0.000 1.229 329 I CA -0.348 60.802 61.300 -0.251 0.000 1.408 329 I CB -0.226 37.609 38.000 -0.275 0.000 1.127 329 I HN -0.035 nan 8.210 nan 0.000 0.439 330 S N 0.000 115.412 115.700 -0.480 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 330 S CA 0.000 57.990 58.200 -0.350 0.000 1.107 330 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517