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 1tqy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLITGVGVV APNGLGLAPY WSAVLDGRHG LGPVTRFDVS RYPATLAGQI DATA SEQUENCE DDFHAPDHIP GRLLPQTDPS TRLALTAADW ALQDAKADPE SLTDYDMGVV DATA SEQUENCE TANACGGFDF THREFRKLWS EGPKSVSVYE SFAWFYAVNT GQISIRHGMR DATA SEQUENCE GPSSALVAEQ AGGLDALGHA RRTIRRGTPL VVSGGVDSAL DPWGWVSQIA DATA SEQUENCE SGRISTATDP DRAYLPFDER AAGYVPGEGG AILVLEDSAA AEARGRHDAY DATA SEQUENCE GELAGCASTF DPAPGSGRPA GLERAIRLAL NDAGTGPEDV DVVFADGAGV DATA SEQUENCE PELDAAEARA IGRVFGREGV PVTVPKTTTG RLYSGGGPLD VVTALMSLRE DATA SEQUENCE GVIAPTAGVT SVPREYGIDL VLGEPRSTAP RTALVLARGR WGFNSAAVLR DATA SEQUENCE RF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.224 63.200 0.041 0.000 0.593 3 V N 6.350 126.280 119.914 0.027 0.000 2.370 3 V HA 0.556 4.676 4.120 -0.000 0.000 0.279 3 V C 0.006 176.115 176.094 0.025 0.000 1.029 3 V CA -0.439 61.872 62.300 0.019 0.000 0.870 3 V CB 1.095 32.925 31.823 0.011 0.000 0.984 3 V HN 0.774 nan 8.190 nan 0.000 0.451 4 L N 5.019 126.251 121.223 0.015 0.000 2.334 4 L HA 0.623 4.962 4.340 -0.000 0.000 0.270 4 L C -0.567 176.294 176.870 -0.016 0.000 1.018 4 L CA -0.879 53.965 54.840 0.007 0.000 0.811 4 L CB 1.838 43.888 42.059 -0.016 0.000 1.271 4 L HN 0.360 nan 8.230 nan 0.000 0.443 5 I N 1.189 121.752 120.570 -0.011 0.000 2.306 5 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 5 I C 1.081 177.229 176.117 0.052 0.000 1.036 5 I CA -0.026 61.269 61.300 -0.009 0.000 1.221 5 I CB 0.879 38.864 38.000 -0.025 0.000 1.385 5 I HN 0.757 nan 8.210 nan 0.000 0.472 6 T N 1.370 115.937 114.554 0.022 0.000 3.037 6 T HA 0.255 4.605 4.350 -0.000 0.000 0.252 6 T C 0.824 175.620 174.700 0.161 0.000 1.073 6 T CA 0.000 62.122 62.100 0.037 0.000 1.091 6 T CB 0.607 69.447 68.868 -0.047 0.000 0.935 6 T HN 0.603 nan 8.240 nan 0.000 0.488 7 G N 1.111 109.962 108.800 0.084 0.000 2.719 7 G HA2 0.587 4.547 3.960 -0.000 0.000 0.298 7 G HA3 0.587 4.547 3.960 -0.000 0.000 0.298 7 G C -1.269 173.557 174.900 -0.123 0.000 1.411 7 G CA -0.462 44.679 45.100 0.068 0.000 0.991 7 G HN 0.765 nan 8.290 nan 0.000 0.509 8 V N -0.519 119.276 119.914 -0.198 0.000 2.914 8 V HA 1.035 5.155 4.120 -0.000 0.000 0.314 8 V C 0.015 176.061 176.094 -0.080 0.000 1.084 8 V CA -0.553 61.593 62.300 -0.258 0.000 0.963 8 V CB 1.940 33.442 31.823 -0.535 0.000 1.025 8 V HN 1.487 nan 8.190 nan 0.000 0.432 9 G N 2.016 110.792 108.800 -0.041 0.000 2.737 9 G HA2 0.656 4.616 3.960 -0.000 0.000 0.290 9 G HA3 0.656 4.616 3.960 -0.000 0.000 0.290 9 G C -0.923 174.008 174.900 0.051 0.000 1.482 9 G CA -0.110 45.053 45.100 0.104 0.000 1.017 9 G HN 1.863 nan 8.290 nan 0.000 0.529 10 V N 0.896 120.870 119.914 0.100 0.000 2.555 10 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 10 V C -0.236 175.899 176.094 0.069 0.000 1.038 10 V CA -1.062 61.225 62.300 -0.022 0.000 0.887 10 V CB 1.549 33.256 31.823 -0.194 0.000 0.991 10 V HN 1.170 nan 8.190 nan 0.000 0.434 11 V N 2.231 122.115 119.914 -0.050 0.000 2.340 11 V HA 0.998 5.118 4.120 -0.000 0.000 0.277 11 V C 0.092 176.137 176.094 -0.082 0.000 1.017 11 V CA 0.032 62.297 62.300 -0.058 0.000 0.820 11 V CB 0.327 32.020 31.823 -0.216 0.000 1.028 11 V HN 1.682 nan 8.190 nan 0.000 0.436 12 A N 4.993 127.804 122.820 -0.016 0.000 2.413 12 A HA 0.990 5.309 4.320 -0.000 0.000 0.307 12 A C -2.169 175.480 177.584 0.109 0.000 1.087 12 A CA -2.038 50.015 52.037 0.026 0.000 0.750 12 A CB 2.028 21.035 19.000 0.011 0.000 1.296 12 A HN 0.517 nan 8.150 nan 0.000 0.423 13 P HA -0.127 nan 4.420 nan 0.000 0.221 13 P C 0.539 177.935 177.300 0.160 0.000 1.145 13 P CA 1.587 64.767 63.100 0.134 0.000 0.795 13 P CB 0.125 31.907 31.700 0.136 0.000 0.775 14 N N -1.412 117.410 118.700 0.204 0.000 2.234 14 N HA 0.231 4.971 4.740 -0.000 0.000 0.227 14 N C 0.155 175.785 175.510 0.201 0.000 1.151 14 N CA -0.152 53.009 53.050 0.184 0.000 0.865 14 N CB 0.345 38.935 38.487 0.172 0.000 1.066 14 N HN -0.029 nan 8.380 nan 0.000 0.515 15 G N 0.318 109.253 108.800 0.226 0.000 1.895 15 G HA2 0.186 4.146 3.960 -0.000 0.000 0.302 15 G HA3 0.186 4.146 3.960 -0.000 0.000 0.302 15 G C -1.723 173.303 174.900 0.209 0.000 1.691 15 G CA -0.816 44.421 45.100 0.227 0.000 0.929 15 G HN 0.166 nan 8.290 nan 0.000 0.629 16 L N 2.840 124.178 121.223 0.192 0.000 2.356 16 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 16 L C 0.878 177.863 176.870 0.191 0.000 1.132 16 L CA 0.940 55.926 54.840 0.243 0.000 0.923 16 L CB 0.153 42.393 42.059 0.302 0.000 1.278 16 L HN 1.343 nan 8.230 nan 0.000 0.436 17 G N 2.426 111.335 108.800 0.182 0.000 2.592 17 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.685 17 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.685 17 G C 0.132 175.069 174.900 0.061 0.000 1.278 17 G CA -0.423 44.642 45.100 -0.057 0.000 0.822 17 G HN 0.436 nan 8.290 nan 0.000 0.652 18 L N 1.241 122.484 121.223 0.034 0.000 1.997 18 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 18 L C 3.259 180.256 176.870 0.212 0.000 1.074 18 L CA 3.242 58.162 54.840 0.133 0.000 0.763 18 L CB -0.748 41.343 42.059 0.054 0.000 0.890 18 L HN 1.139 nan 8.230 nan 0.000 0.434 19 A N 0.215 123.102 122.820 0.113 0.000 1.859 19 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 19 A C -0.070 177.619 177.584 0.175 0.000 1.198 19 A CA 2.168 54.292 52.037 0.144 0.000 0.629 19 A CB -2.016 17.022 19.000 0.064 0.000 0.830 19 A HN 0.392 nan 8.150 nan 0.000 0.446 20 P HA -0.179 nan 4.420 nan 0.000 0.215 20 P C 1.511 178.914 177.300 0.172 0.000 1.153 20 P CA 1.384 64.561 63.100 0.128 0.000 0.853 20 P CB -0.193 31.576 31.700 0.115 0.000 0.788 21 Y N -0.786 119.587 120.300 0.122 0.000 2.089 21 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 21 Y C 2.379 178.402 175.900 0.205 0.000 1.139 21 Y CA 1.426 59.615 58.100 0.147 0.000 1.123 21 Y CB -1.250 37.301 38.460 0.152 0.000 0.980 21 Y HN 0.012 nan 8.280 nan 0.000 0.493 22 W N 0.473 121.723 121.300 -0.084 0.000 2.350 22 W HA -0.264 4.396 4.660 -0.000 0.000 0.289 22 W C 2.455 178.890 176.519 -0.139 0.000 1.215 22 W CA 1.822 59.073 57.345 -0.156 0.000 1.236 22 W CB -0.447 29.026 29.460 0.023 0.000 1.130 22 W HN 0.330 nan 8.180 nan 0.000 0.541 23 S N 0.594 116.278 115.700 -0.026 0.000 2.368 23 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 23 S C 2.032 176.511 174.600 -0.202 0.000 1.029 23 S CA 1.743 59.865 58.200 -0.130 0.000 0.988 23 S CB -0.551 62.642 63.200 -0.012 0.000 0.838 23 S HN 0.251 nan 8.310 nan 0.000 0.462 24 A N 0.795 123.517 122.820 -0.164 0.000 1.930 24 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 24 A C 2.330 179.772 177.584 -0.236 0.000 1.175 24 A CA 1.587 53.531 52.037 -0.156 0.000 0.627 24 A CB -0.952 18.002 19.000 -0.077 0.000 0.815 24 A HN 0.455 nan 8.150 nan 0.000 0.443 25 V N 0.215 119.898 119.914 -0.384 0.000 2.295 25 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 25 V C 2.514 178.368 176.094 -0.399 0.000 1.049 25 V CA 1.953 64.011 62.300 -0.403 0.000 1.024 25 V CB -0.736 30.762 31.823 -0.541 0.000 0.648 25 V HN 0.574 nan 8.190 nan 0.000 0.447 26 L N -0.014 120.866 121.223 -0.572 0.000 2.201 26 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 26 L C 2.007 178.703 176.870 -0.291 0.000 1.105 26 L CA 1.573 56.111 54.840 -0.504 0.000 0.775 26 L CB -0.423 41.239 42.059 -0.662 0.000 0.913 26 L HN 0.401 nan 8.230 nan 0.000 0.440 27 D N -0.406 119.847 120.400 -0.245 0.000 2.339 27 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 27 D C 1.490 177.715 176.300 -0.125 0.000 1.050 27 D CA 0.698 54.602 54.000 -0.159 0.000 0.856 27 D CB 0.330 41.049 40.800 -0.134 0.000 0.922 27 D HN 0.228 nan 8.370 nan 0.000 0.518 28 G N 1.021 109.742 108.800 -0.133 0.000 2.168 28 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 28 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 28 G C 0.321 175.184 174.900 -0.061 0.000 0.977 28 G CA 0.063 45.114 45.100 -0.081 0.000 0.659 28 G HN 0.372 nan 8.290 nan 0.000 0.533 29 R N 0.827 121.272 120.500 -0.092 0.000 2.316 29 R HA 0.425 4.764 4.340 -0.000 0.000 0.314 29 R C 0.756 177.026 176.300 -0.050 0.000 1.069 29 R CA 0.068 56.097 56.100 -0.118 0.000 0.959 29 R CB 0.223 30.457 30.300 -0.110 0.000 0.987 29 R HN 0.767 nan 8.270 nan 0.000 0.446 30 H N -0.575 118.506 119.070 0.017 0.000 2.544 30 H HA 0.449 5.005 4.556 -0.000 0.000 0.342 30 H C 0.631 175.996 175.328 0.062 0.000 1.185 30 H CA -1.225 54.853 56.048 0.049 0.000 1.264 30 H CB 1.297 31.096 29.762 0.061 0.000 1.607 30 H HN 0.619 nan 8.280 nan 0.000 0.550 31 G N 1.399 110.404 108.800 0.342 0.000 4.098 31 G HA2 0.321 4.281 3.960 -0.000 0.000 0.300 31 G HA3 0.321 4.281 3.960 -0.000 0.000 0.300 31 G C -0.783 174.281 174.900 0.273 0.000 1.187 31 G CA -0.306 44.948 45.100 0.256 0.000 0.964 31 G HN 0.314 nan 8.290 nan 0.000 0.559 32 L N 0.704 122.174 121.223 0.411 0.000 2.379 32 L HA 0.887 5.227 4.340 -0.000 0.000 0.269 32 L C 0.753 177.711 176.870 0.146 0.000 1.084 32 L CA -0.060 54.858 54.840 0.131 0.000 0.802 32 L CB 1.419 43.374 42.059 -0.174 0.000 1.175 32 L HN 0.255 nan 8.230 nan 0.000 0.448 33 G N 1.152 109.994 108.800 0.069 0.000 2.313 33 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 33 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 33 G C -3.255 171.647 174.900 0.004 0.000 1.356 33 G CA -0.800 44.333 45.100 0.056 0.000 0.833 33 G HN 0.304 nan 8.290 nan 0.000 0.552 34 P HA 0.319 nan 4.420 nan 0.000 0.267 34 P C 0.126 177.333 177.300 -0.155 0.000 1.200 34 P CA -0.307 62.750 63.100 -0.072 0.000 0.772 34 P CB 0.881 32.548 31.700 -0.056 0.000 0.855 35 V N 2.792 122.529 119.914 -0.295 0.000 2.555 35 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 35 V C 1.426 177.249 176.094 -0.451 0.000 1.044 35 V CA 0.867 62.873 62.300 -0.489 0.000 1.026 35 V CB 0.575 31.821 31.823 -0.962 0.000 0.981 35 V HN 0.785 nan 8.190 nan 0.000 0.480 36 T N 1.231 115.575 114.554 -0.350 0.000 3.040 36 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 36 T C 1.418 175.986 174.700 -0.220 0.000 1.005 36 T CA -0.442 61.514 62.100 -0.240 0.000 0.906 36 T CB 0.093 68.890 68.868 -0.117 0.000 1.082 36 T HN 0.422 nan 8.240 nan 0.000 0.531 37 R N 1.233 121.553 120.500 -0.300 0.000 2.241 37 R HA 0.215 4.555 4.340 -0.000 0.000 0.224 37 R C 0.332 176.673 176.300 0.068 0.000 1.101 37 R CA 0.674 56.724 56.100 -0.083 0.000 0.995 37 R CB -0.780 29.538 30.300 0.031 0.000 0.870 37 R HN 0.715 nan 8.270 nan 0.000 0.463 38 F N -3.722 116.215 119.950 -0.022 0.000 3.122 38 F HA 0.308 4.834 4.527 -0.000 0.000 0.325 38 F C -1.151 174.654 175.800 0.009 0.000 1.162 38 F CA -1.822 56.188 58.000 0.016 0.000 0.876 38 F CB 0.416 39.452 39.000 0.061 0.000 1.429 38 F HN -0.361 nan 8.300 nan 0.000 0.484 39 D N 1.638 122.243 120.400 0.342 0.000 2.435 39 D HA 0.288 4.928 4.640 -0.000 0.000 0.230 39 D C 1.203 177.677 176.300 0.291 0.000 1.215 39 D CA 0.088 54.197 54.000 0.182 0.000 0.947 39 D CB 1.154 42.038 40.800 0.139 0.000 1.048 39 D HN 0.637 nan 8.370 nan 0.000 0.512 40 V N 1.626 121.580 119.914 0.066 0.000 3.217 40 V HA -0.105 4.015 4.120 -0.000 0.000 0.264 40 V C 2.116 178.330 176.094 0.200 0.000 1.135 40 V CA 1.038 63.479 62.300 0.235 0.000 1.142 40 V CB -0.948 30.800 31.823 -0.125 0.000 0.754 40 V HN 0.481 nan 8.190 nan 0.000 0.484 41 S N 2.553 118.296 115.700 0.071 0.000 2.465 41 S HA -0.220 4.250 4.470 -0.000 0.000 0.241 41 S C 1.877 176.478 174.600 0.001 0.000 1.000 41 S CA 1.333 59.556 58.200 0.038 0.000 0.964 41 S CB -0.695 62.511 63.200 0.009 0.000 0.763 41 S HN 0.882 nan 8.310 nan 0.000 0.512 42 R N -0.721 119.722 120.500 -0.095 0.000 2.317 42 R HA 0.287 4.627 4.340 -0.000 0.000 0.208 42 R C -0.719 175.355 176.300 -0.376 0.000 0.914 42 R CA -0.257 55.682 56.100 -0.268 0.000 1.060 42 R CB -0.276 29.789 30.300 -0.392 0.000 1.015 42 R HN 0.446 nan 8.270 nan 0.000 0.498 43 Y N 0.174 120.590 120.300 0.193 0.000 2.562 43 Y HA 0.386 4.936 4.550 -0.000 0.000 0.343 43 Y C -1.607 174.413 175.900 0.200 0.000 1.025 43 Y CA -3.104 55.136 58.100 0.234 0.000 1.082 43 Y CB 1.541 40.258 38.460 0.428 0.000 1.264 43 Y HN -0.231 nan 8.280 nan 0.000 0.478 44 P HA -0.092 nan 4.420 nan 0.000 0.215 44 P C -0.365 177.054 177.300 0.198 0.000 1.157 44 P CA 1.544 64.755 63.100 0.185 0.000 0.868 44 P CB 0.172 31.939 31.700 0.112 0.000 0.788 45 A N -0.748 122.227 122.820 0.257 0.000 2.310 45 A HA 0.473 4.792 4.320 -0.000 0.000 0.299 45 A C 0.838 178.781 177.584 0.598 0.000 1.147 45 A CA 0.325 52.535 52.037 0.288 0.000 0.818 45 A CB 0.239 19.262 19.000 0.037 0.000 1.096 45 A HN 0.234 nan 8.150 nan 0.000 0.495 46 T N -0.371 114.437 114.554 0.424 0.000 3.080 46 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 46 T C 0.080 174.852 174.700 0.121 0.000 0.926 46 T CA -0.007 62.245 62.100 0.254 0.000 0.883 46 T CB -0.530 68.415 68.868 0.128 0.000 1.194 46 T HN 0.358 nan 8.240 nan 0.000 0.541 47 L N 1.960 123.319 121.223 0.226 0.000 2.325 47 L HA 0.896 5.236 4.340 -0.000 0.000 0.278 47 L C -0.124 176.883 176.870 0.228 0.000 1.023 47 L CA -0.978 53.941 54.840 0.131 0.000 0.811 47 L CB 1.687 43.798 42.059 0.086 0.000 1.249 47 L HN 0.386 nan 8.230 nan 0.000 0.431 48 A N 1.206 124.092 122.820 0.110 0.000 2.610 48 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 48 A C -0.477 177.162 177.584 0.093 0.000 1.086 48 A CA -0.306 51.825 52.037 0.156 0.000 0.677 48 A CB 1.418 20.514 19.000 0.159 0.000 1.278 48 A HN 0.722 nan 8.150 nan 0.000 0.414 49 G N 0.759 109.627 108.800 0.113 0.000 2.663 49 G HA2 0.499 4.459 3.960 -0.000 0.000 0.320 49 G HA3 0.499 4.459 3.960 -0.000 0.000 0.320 49 G C -0.252 174.709 174.900 0.102 0.000 0.937 49 G CA -0.099 45.065 45.100 0.108 0.000 1.332 49 G HN 0.642 nan 8.290 nan 0.000 0.461 50 Q N 0.977 120.827 119.800 0.084 0.000 2.222 50 Q HA 0.424 4.764 4.340 -0.000 0.000 0.252 50 Q C -0.200 175.855 176.000 0.092 0.000 0.926 50 Q CA -0.471 55.378 55.803 0.077 0.000 0.899 50 Q CB 2.504 31.268 28.738 0.043 0.000 1.250 50 Q HN 0.480 nan 8.270 nan 0.000 0.441 51 I N 2.269 122.897 120.570 0.097 0.000 2.307 51 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 51 I C -0.125 176.078 176.117 0.142 0.000 1.021 51 I CA -0.111 61.256 61.300 0.112 0.000 1.224 51 I CB 0.903 38.950 38.000 0.078 0.000 1.376 51 I HN 0.602 nan 8.210 nan 0.000 0.470 52 D N 3.847 124.329 120.400 0.136 0.000 2.398 52 D HA 0.006 4.646 4.640 -0.000 0.000 0.210 52 D C 0.426 176.817 176.300 0.152 0.000 1.094 52 D CA 0.315 54.394 54.000 0.131 0.000 0.839 52 D CB 0.505 41.358 40.800 0.089 0.000 0.963 52 D HN 0.593 nan 8.370 nan 0.000 0.506 53 D N -0.161 120.354 120.400 0.191 0.000 2.559 53 D HA 0.010 4.650 4.640 -0.000 0.000 0.234 53 D C -0.295 176.186 176.300 0.302 0.000 1.226 53 D CA -0.657 53.465 54.000 0.204 0.000 0.830 53 D CB -0.760 40.149 40.800 0.180 0.000 1.028 53 D HN -0.042 nan 8.370 nan 0.000 0.492 54 F N 2.140 122.172 119.950 0.137 0.000 2.375 54 F HA 0.311 4.838 4.527 -0.000 0.000 0.361 54 F C -0.868 175.056 175.800 0.207 0.000 1.117 54 F CA -1.055 57.022 58.000 0.128 0.000 1.037 54 F CB 0.962 39.976 39.000 0.024 0.000 1.192 54 F HN 0.019 nan 8.300 nan 0.000 0.452 55 H N 6.386 125.250 119.070 -0.343 0.000 2.673 55 H HA 0.431 4.987 4.556 -0.000 0.000 0.293 55 H C 0.790 175.776 175.328 -0.569 0.000 1.065 55 H CA 0.119 55.975 56.048 -0.320 0.000 1.236 55 H CB 1.641 31.340 29.762 -0.104 0.000 1.389 55 H HN 0.917 nan 8.280 nan 0.000 0.481 56 A N 6.955 129.207 122.820 -0.947 0.000 1.909 56 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 56 A C -0.546 176.755 177.584 -0.472 0.000 1.223 56 A CA 1.598 53.190 52.037 -0.741 0.000 0.658 56 A CB -1.494 17.323 19.000 -0.304 0.000 0.831 56 A HN 0.610 nan 8.150 nan 0.000 0.462 57 P HA -0.133 nan 4.420 nan 0.000 0.219 57 P C 0.428 177.586 177.300 -0.237 0.000 1.144 57 P CA 1.540 64.413 63.100 -0.378 0.000 0.806 57 P CB -0.106 31.324 31.700 -0.450 0.000 0.771 58 D N -2.929 117.324 120.400 -0.245 0.000 2.348 58 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 58 D C 1.431 177.532 176.300 -0.331 0.000 0.998 58 D CA 0.849 54.733 54.000 -0.195 0.000 0.873 58 D CB -0.081 40.637 40.800 -0.137 0.000 0.925 58 D HN 0.413 nan 8.370 nan 0.000 0.524 59 H N -1.100 117.891 119.070 -0.131 0.000 3.091 59 H HA 0.178 4.734 4.556 -0.000 0.000 0.249 59 H C 0.478 175.781 175.328 -0.043 0.000 0.985 59 H CA -0.043 55.983 56.048 -0.036 0.000 1.177 59 H CB 2.003 31.786 29.762 0.036 0.000 1.456 59 H HN -0.028 nan 8.280 nan 0.000 0.467 60 I N 2.951 123.541 120.570 0.033 0.000 2.412 60 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 60 I C -2.244 173.854 176.117 -0.033 0.000 0.987 60 I CA -2.952 58.350 61.300 0.004 0.000 1.180 60 I CB 1.385 39.391 38.000 0.010 0.000 1.340 60 I HN -0.207 nan 8.210 nan 0.000 0.455 61 P HA 0.079 nan 4.420 nan 0.000 0.264 61 P C 1.173 178.450 177.300 -0.038 0.000 1.193 61 P CA 0.080 63.160 63.100 -0.034 0.000 0.763 61 P CB 0.632 32.310 31.700 -0.036 0.000 0.810 62 G N 3.358 112.137 108.800 -0.034 0.000 2.517 62 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.222 62 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.222 62 G C 1.553 176.438 174.900 -0.026 0.000 1.109 62 G CA 0.480 45.562 45.100 -0.030 0.000 0.746 62 G HN 0.480 nan 8.290 nan 0.000 0.576 63 R N -0.306 120.177 120.500 -0.027 0.000 2.092 63 R HA 0.140 4.480 4.340 -0.000 0.000 0.231 63 R C 2.277 178.542 176.300 -0.058 0.000 1.119 63 R CA 0.775 56.858 56.100 -0.028 0.000 0.970 63 R CB -0.228 30.057 30.300 -0.024 0.000 0.864 63 R HN 0.416 nan 8.270 nan 0.000 0.440 64 L N 0.565 121.752 121.223 -0.061 0.000 2.418 64 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 64 L C 2.053 178.876 176.870 -0.079 0.000 1.125 64 L CA 0.148 54.942 54.840 -0.077 0.000 0.835 64 L CB -0.108 41.919 42.059 -0.054 0.000 0.953 64 L HN 0.228 nan 8.230 nan 0.000 0.454 65 L N 0.366 121.555 121.223 -0.057 0.000 2.012 65 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 65 L C -0.104 176.755 176.870 -0.019 0.000 1.073 65 L CA 1.567 56.388 54.840 -0.032 0.000 0.748 65 L CB -1.839 40.199 42.059 -0.034 0.000 0.891 65 L HN 0.259 nan 8.230 nan 0.000 0.431 66 P HA -0.189 nan 4.420 nan 0.000 0.218 66 P C 1.006 178.231 177.300 -0.126 0.000 1.149 66 P CA 1.185 64.279 63.100 -0.011 0.000 0.817 66 P CB -0.050 31.664 31.700 0.024 0.000 0.785 67 Q N -1.002 118.521 119.800 -0.462 0.000 2.219 67 Q HA 0.130 4.470 4.340 -0.000 0.000 0.209 67 Q C -0.219 175.599 176.000 -0.303 0.000 0.854 67 Q CA -0.017 55.401 55.803 -0.642 0.000 0.960 67 Q CB -0.227 27.963 28.738 -0.913 0.000 1.116 67 Q HN 0.097 nan 8.270 nan 0.000 0.500 68 T N -1.845 112.652 114.554 -0.096 0.000 2.856 68 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 68 T C -0.855 173.909 174.700 0.107 0.000 1.008 68 T CA -0.845 61.239 62.100 -0.027 0.000 0.997 68 T CB 2.119 70.992 68.868 0.009 0.000 0.992 68 T HN 0.153 nan 8.240 nan 0.000 0.454 69 D N 2.049 122.508 120.400 0.099 0.000 2.354 69 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 69 D C -1.404 174.999 176.300 0.171 0.000 1.138 69 D CA -2.042 52.088 54.000 0.217 0.000 0.958 69 D CB 1.090 42.007 40.800 0.194 0.000 1.144 69 D HN 0.177 nan 8.370 nan 0.000 0.458 70 P HA -0.179 nan 4.420 nan 0.000 0.216 70 P C 1.206 178.572 177.300 0.111 0.000 1.153 70 P CA 1.672 64.877 63.100 0.176 0.000 0.858 70 P CB -0.054 31.758 31.700 0.187 0.000 0.789 71 S N -1.742 114.017 115.700 0.098 0.000 2.370 71 S HA -0.181 4.288 4.470 -0.000 0.000 0.226 71 S C 1.932 176.531 174.600 -0.002 0.000 1.033 71 S CA 2.163 60.387 58.200 0.040 0.000 1.011 71 S CB -2.023 61.213 63.200 0.060 0.000 0.852 71 S HN 0.110 nan 8.310 nan 0.000 0.457 72 T N 2.198 116.764 114.554 0.021 0.000 2.821 72 T HA 0.021 4.371 4.350 -0.000 0.000 0.267 72 T C 1.966 176.661 174.700 -0.008 0.000 1.046 72 T CA 1.320 63.418 62.100 -0.003 0.000 1.139 72 T CB -0.253 68.621 68.868 0.010 0.000 0.871 72 T HN 0.481 nan 8.240 nan 0.000 0.454 73 R N 0.534 121.058 120.500 0.039 0.000 2.092 73 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 73 R C 2.378 178.662 176.300 -0.027 0.000 1.119 73 R CA 0.955 57.110 56.100 0.092 0.000 0.970 73 R CB -0.509 29.944 30.300 0.254 0.000 0.864 73 R HN 0.343 nan 8.270 nan 0.000 0.440 74 L N 0.122 121.223 121.223 -0.203 0.000 2.056 74 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 74 L C 2.678 179.355 176.870 -0.321 0.000 1.078 74 L CA 1.207 55.755 54.840 -0.487 0.000 0.749 74 L CB -0.521 41.278 42.059 -0.433 0.000 0.901 74 L HN 0.231 nan 8.230 nan 0.000 0.433 75 A N -0.001 122.708 122.820 -0.185 0.000 1.902 75 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 75 A C 2.247 179.754 177.584 -0.129 0.000 1.181 75 A CA 1.387 53.340 52.037 -0.140 0.000 0.623 75 A CB -0.660 18.285 19.000 -0.092 0.000 0.818 75 A HN 0.354 nan 8.150 nan 0.000 0.443 76 L N -0.826 120.334 121.223 -0.104 0.000 2.093 76 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 76 L C 2.752 179.537 176.870 -0.141 0.000 1.085 76 L CA 1.646 56.446 54.840 -0.066 0.000 0.755 76 L CB -0.740 41.297 42.059 -0.036 0.000 0.904 76 L HN 0.341 nan 8.230 nan 0.000 0.435 77 T N -0.171 114.223 114.554 -0.266 0.000 2.777 77 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 77 T C 2.040 176.305 174.700 -0.725 0.000 1.040 77 T CA 1.242 63.007 62.100 -0.558 0.000 1.141 77 T CB -0.218 68.235 68.868 -0.691 0.000 0.868 77 T HN 0.424 nan 8.240 nan 0.000 0.444 78 A N 1.685 124.232 122.820 -0.455 0.000 1.858 78 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 78 A C 2.679 180.200 177.584 -0.105 0.000 1.190 78 A CA 1.967 53.874 52.037 -0.217 0.000 0.617 78 A CB -1.273 17.630 19.000 -0.161 0.000 0.827 78 A HN 0.501 nan 8.150 nan 0.000 0.443 79 A N -0.065 122.688 122.820 -0.113 0.000 1.883 79 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 79 A C 1.849 179.386 177.584 -0.080 0.000 1.186 79 A CA 2.389 54.378 52.037 -0.080 0.000 0.624 79 A CB -0.883 18.094 19.000 -0.039 0.000 0.822 79 A HN 0.598 nan 8.150 nan 0.000 0.444 80 D N -1.622 118.758 120.400 -0.034 0.000 2.104 80 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 80 D C 1.700 178.083 176.300 0.139 0.000 0.994 80 D CA 1.524 55.551 54.000 0.044 0.000 0.830 80 D CB -0.217 40.621 40.800 0.064 0.000 0.959 80 D HN 0.556 nan 8.370 nan 0.000 0.452 81 W N 1.011 122.325 121.300 0.023 0.000 2.342 81 W HA 0.028 4.688 4.660 -0.000 0.000 0.297 81 W C 2.521 179.029 176.519 -0.018 0.000 1.213 81 W CA 1.054 58.409 57.345 0.016 0.000 1.251 81 W CB -1.308 28.164 29.460 0.020 0.000 1.136 81 W HN 0.117 nan 8.180 nan 0.000 0.526 82 A N -0.112 122.811 122.820 0.171 0.000 1.898 82 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 82 A C 2.171 179.764 177.584 0.015 0.000 1.181 82 A CA 1.384 53.452 52.037 0.050 0.000 0.620 82 A CB -0.991 17.996 19.000 -0.021 0.000 0.819 82 A HN 0.214 nan 8.150 nan 0.000 0.442 83 L N -0.098 121.110 121.223 -0.024 0.000 2.083 83 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 83 L C 2.956 179.829 176.870 0.006 0.000 1.083 83 L CA 1.727 56.534 54.840 -0.056 0.000 0.752 83 L CB -0.474 41.487 42.059 -0.163 0.000 0.899 83 L HN 0.718 nan 8.230 nan 0.000 0.433 84 Q N -1.133 118.703 119.800 0.059 0.000 2.389 84 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 84 Q C 1.404 177.439 176.000 0.058 0.000 0.944 84 Q CA 1.219 57.063 55.803 0.068 0.000 0.908 84 Q CB -0.240 28.563 28.738 0.108 0.000 1.002 84 Q HN 0.316 nan 8.270 nan 0.000 0.493 85 D N 1.652 122.094 120.400 0.069 0.000 2.178 85 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 85 D C 1.551 177.888 176.300 0.061 0.000 0.974 85 D CA 1.399 55.442 54.000 0.070 0.000 0.841 85 D CB -0.017 40.842 40.800 0.099 0.000 0.953 85 D HN 0.367 nan 8.370 nan 0.000 0.478 86 A N -0.507 122.340 122.820 0.045 0.000 2.251 86 A HA 0.209 4.529 4.320 -0.000 0.000 0.209 86 A C 0.700 178.284 177.584 0.001 0.000 1.187 86 A CA 0.172 52.221 52.037 0.020 0.000 0.823 86 A CB -0.171 18.831 19.000 0.004 0.000 0.846 86 A HN 0.106 nan 8.150 nan 0.000 0.486 87 K N -1.584 118.822 120.400 0.011 0.000 3.096 87 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 87 K C -0.075 176.527 176.600 0.003 0.000 1.043 87 K CA 0.934 57.227 56.287 0.009 0.000 0.758 87 K CB -2.368 30.135 32.500 0.006 0.000 1.260 87 K HN 0.805 nan 8.250 nan 0.000 0.481 88 A N 0.848 123.667 122.820 -0.002 0.000 2.303 88 A HA 0.521 4.841 4.320 -0.000 0.000 0.320 88 A C -0.761 176.821 177.584 -0.003 0.000 1.192 88 A CA -0.534 51.496 52.037 -0.011 0.000 0.821 88 A CB 0.979 19.963 19.000 -0.027 0.000 1.188 88 A HN 0.192 nan 8.150 nan 0.000 0.492 89 D N 3.525 123.927 120.400 0.003 0.000 2.454 89 D HA 0.430 5.070 4.640 -0.000 0.000 0.225 89 D C -1.908 174.400 176.300 0.014 0.000 1.081 89 D CA -1.992 52.017 54.000 0.015 0.000 0.864 89 D CB 1.526 42.337 40.800 0.018 0.000 1.040 89 D HN 0.123 nan 8.370 nan 0.000 0.517 90 P HA -0.143 nan 4.420 nan 0.000 0.217 90 P C 0.636 177.947 177.300 0.018 0.000 1.148 90 P CA 1.141 64.257 63.100 0.027 0.000 0.828 90 P CB 0.323 32.071 31.700 0.079 0.000 0.783 91 E N -1.294 118.919 120.200 0.022 0.000 2.347 91 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 91 E C 1.664 178.265 176.600 0.002 0.000 1.008 91 E CA 0.684 57.089 56.400 0.008 0.000 0.852 91 E CB -0.282 29.425 29.700 0.012 0.000 0.783 91 E HN 0.124 nan 8.360 nan 0.000 0.505 92 S N -0.036 115.667 115.700 0.005 0.000 2.556 92 S HA 0.174 4.644 4.470 -0.000 0.000 0.216 92 S C 0.234 174.835 174.600 0.000 0.000 0.970 92 S CA -0.237 57.965 58.200 0.003 0.000 0.912 92 S CB 0.198 63.402 63.200 0.007 0.000 0.790 92 S HN 0.022 nan 8.310 nan 0.000 0.504 93 L N 1.201 122.423 121.223 -0.003 0.000 2.333 93 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 93 L C 0.020 176.884 176.870 -0.011 0.000 1.010 93 L CA -0.957 53.881 54.840 -0.004 0.000 0.818 93 L CB 1.811 43.868 42.059 -0.004 0.000 1.306 93 L HN -0.108 nan 8.230 nan 0.000 0.430 94 T N 0.884 115.437 114.554 -0.003 0.000 2.829 94 T HA -0.041 4.309 4.350 -0.000 0.000 0.293 94 T C 0.922 175.604 174.700 -0.031 0.000 0.970 94 T CA -0.280 61.816 62.100 -0.006 0.000 1.168 94 T CB 0.375 69.263 68.868 0.034 0.000 0.911 94 T HN 0.745 nan 8.240 nan 0.000 0.535 95 D N 3.382 123.715 120.400 -0.111 0.000 2.133 95 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 95 D C 1.355 177.571 176.300 -0.140 0.000 1.001 95 D CA 1.876 55.768 54.000 -0.180 0.000 0.844 95 D CB -0.448 40.154 40.800 -0.331 0.000 0.944 95 D HN 0.676 nan 8.370 nan 0.000 0.447 96 Y N 0.979 121.281 120.300 0.003 0.000 2.497 96 Y HA 0.003 4.553 4.550 -0.000 0.000 0.292 96 Y C 1.532 177.433 175.900 0.002 0.000 1.137 96 Y CA 0.771 58.873 58.100 0.002 0.000 1.285 96 Y CB -0.260 38.201 38.460 0.002 0.000 0.991 96 Y HN -0.014 nan 8.280 nan 0.000 0.556 97 D N -0.220 120.255 120.400 0.125 0.000 2.328 97 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 97 D C -0.013 176.314 176.300 0.044 0.000 1.066 97 D CA 0.555 54.600 54.000 0.075 0.000 0.861 97 D CB -0.096 40.734 40.800 0.051 0.000 0.912 97 D HN 0.269 nan 8.370 nan 0.000 0.521 98 M N 0.280 119.904 119.600 0.042 0.000 2.134 98 M HA 0.459 4.939 4.480 -0.000 0.000 0.310 98 M C 0.303 176.620 176.300 0.028 0.000 0.966 98 M CA -0.563 54.749 55.300 0.021 0.000 0.922 98 M CB 2.692 35.295 32.600 0.006 0.000 1.537 98 M HN -0.205 nan 8.290 nan 0.000 0.424 99 G N 1.696 110.509 108.800 0.022 0.000 2.537 99 G HA2 0.800 4.760 3.960 -0.000 0.000 0.323 99 G HA3 0.800 4.760 3.960 -0.000 0.000 0.323 99 G C -1.414 173.487 174.900 0.003 0.000 1.207 99 G CA -0.607 44.507 45.100 0.023 0.000 0.976 99 G HN 0.488 nan 8.290 nan 0.000 0.487 100 V N 0.197 120.108 119.914 -0.005 0.000 2.567 100 V HA 0.448 4.567 4.120 -0.000 0.000 0.298 100 V C -0.741 175.321 176.094 -0.054 0.000 1.047 100 V CA -0.572 61.711 62.300 -0.028 0.000 0.880 100 V CB 1.709 33.517 31.823 -0.025 0.000 1.009 100 V HN 0.568 nan 8.190 nan 0.000 0.429 101 V N 4.273 124.146 119.914 -0.067 0.000 2.409 101 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 101 V C 0.162 176.185 176.094 -0.119 0.000 1.017 101 V CA -0.309 61.919 62.300 -0.120 0.000 0.841 101 V CB 1.912 33.675 31.823 -0.100 0.000 1.003 101 V HN 1.004 nan 8.190 nan 0.000 0.426 102 T N 1.791 116.260 114.554 -0.142 0.000 2.930 102 T HA 0.930 5.280 4.350 -0.000 0.000 0.290 102 T C -0.317 174.302 174.700 -0.136 0.000 1.052 102 T CA -0.583 61.443 62.100 -0.123 0.000 1.017 102 T CB 2.350 71.149 68.868 -0.115 0.000 1.137 102 T HN 0.965 nan 8.240 nan 0.000 0.511 103 A N 1.496 124.249 122.820 -0.111 0.000 2.355 103 A HA 0.821 5.141 4.320 -0.000 0.000 0.324 103 A C -0.515 177.014 177.584 -0.092 0.000 1.117 103 A CA -0.839 51.131 52.037 -0.111 0.000 0.785 103 A CB 1.059 20.001 19.000 -0.097 0.000 1.254 103 A HN 0.817 nan 8.150 nan 0.000 0.453 104 N N 0.122 118.769 118.700 -0.087 0.000 2.397 104 N HA 0.545 5.285 4.740 -0.000 0.000 0.291 104 N C 0.154 175.647 175.510 -0.028 0.000 1.065 104 N CA 0.287 53.314 53.050 -0.038 0.000 0.884 104 N CB 2.265 40.739 38.487 -0.021 0.000 1.551 104 N HN 0.601 nan 8.380 nan 0.000 0.487 105 A N 1.660 124.463 122.820 -0.028 0.000 1.920 105 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 105 A C 1.495 179.054 177.584 -0.042 0.000 1.229 105 A CA 0.698 52.677 52.037 -0.097 0.000 0.671 105 A CB -0.163 18.754 19.000 -0.139 0.000 0.886 105 A HN 0.721 nan 8.150 nan 0.000 0.461 106 C N -1.405 117.891 119.300 -0.007 0.000 2.791 106 C HA 0.540 5.000 4.460 -0.000 0.000 0.288 106 C C 1.633 176.750 174.990 0.212 0.000 1.271 106 C CA -0.229 58.813 59.018 0.041 0.000 1.726 106 C CB -0.850 26.822 27.740 -0.112 0.000 2.145 106 C HN 1.078 nan 8.230 nan 0.000 0.572 107 G N 0.720 109.576 108.800 0.094 0.000 2.698 107 G HA2 0.053 4.013 3.960 -0.000 0.000 0.233 107 G HA3 0.053 4.013 3.960 -0.000 0.000 0.233 107 G C 0.235 175.195 174.900 0.100 0.000 1.352 107 G CA -0.235 44.781 45.100 -0.140 0.000 0.879 107 G HN 0.959 nan 8.290 nan 0.000 0.567 108 G N -0.911 107.972 108.800 0.138 0.000 3.213 108 G HA2 0.463 4.423 3.960 -0.000 0.000 0.263 108 G HA3 0.463 4.423 3.960 -0.000 0.000 0.263 108 G C 0.756 175.963 174.900 0.511 0.000 0.829 108 G CA 0.702 45.981 45.100 0.299 0.000 1.983 108 G HN 0.662 nan 8.290 nan 0.000 0.616 109 F N 1.222 121.363 119.950 0.318 0.000 2.146 109 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 109 F C 2.175 178.145 175.800 0.283 0.000 1.096 109 F CA 1.706 59.869 58.000 0.272 0.000 1.275 109 F CB 0.102 39.173 39.000 0.119 0.000 1.008 109 F HN 0.494 nan 8.300 nan 0.000 0.480 110 D N -0.794 119.814 120.400 0.347 0.000 2.104 110 D HA -0.300 4.340 4.640 -0.000 0.000 0.194 110 D C 2.229 178.645 176.300 0.194 0.000 0.994 110 D CA 1.504 55.665 54.000 0.269 0.000 0.830 110 D CB -0.423 40.531 40.800 0.258 0.000 0.959 110 D HN 0.249 nan 8.370 nan 0.000 0.452 111 F N 0.467 120.484 119.950 0.112 0.000 2.102 111 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 111 F C 2.561 178.377 175.800 0.027 0.000 1.105 111 F CA 1.791 59.834 58.000 0.071 0.000 1.239 111 F CB -0.924 38.128 39.000 0.086 0.000 0.991 111 F HN -0.038 nan 8.300 nan 0.000 0.474 112 T N -1.474 113.247 114.554 0.278 0.000 2.867 112 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 112 T C 2.073 176.855 174.700 0.136 0.000 1.057 112 T CA 1.719 63.850 62.100 0.051 0.000 1.136 112 T CB -0.667 67.963 68.868 -0.397 0.000 0.874 112 T HN 0.599 nan 8.240 nan 0.000 0.466 113 H N 0.227 119.255 119.070 -0.069 0.000 2.321 113 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 113 H C 2.550 177.936 175.328 0.098 0.000 1.087 113 H CA 1.190 57.297 56.048 0.099 0.000 1.319 113 H CB 0.134 29.932 29.762 0.059 0.000 1.379 113 H HN 0.288 nan 8.280 nan 0.000 0.501 114 R N 0.199 120.681 120.500 -0.030 0.000 2.096 114 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 114 R C 2.237 178.476 176.300 -0.102 0.000 1.127 114 R CA 1.305 57.307 56.100 -0.165 0.000 0.968 114 R CB 0.024 30.168 30.300 -0.260 0.000 0.861 114 R HN 0.436 nan 8.270 nan 0.000 0.440 115 E N 0.088 120.234 120.200 -0.091 0.000 2.152 115 E HA -0.112 4.237 4.350 -0.000 0.000 0.192 115 E C 1.743 178.308 176.600 -0.058 0.000 0.983 115 E CA 0.964 57.296 56.400 -0.114 0.000 0.818 115 E CB -0.130 29.496 29.700 -0.124 0.000 0.758 115 E HN 0.263 nan 8.360 nan 0.000 0.467 116 F N 1.083 121.048 119.950 0.026 0.000 2.186 116 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 116 F C 2.626 178.537 175.800 0.185 0.000 1.090 116 F CA 1.096 59.177 58.000 0.136 0.000 1.307 116 F CB -0.089 39.011 39.000 0.166 0.000 1.019 116 F HN -0.059 nan 8.300 nan 0.000 0.489 117 R N 0.590 121.258 120.500 0.281 0.000 2.075 117 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 117 R C 2.141 178.498 176.300 0.095 0.000 1.126 117 R CA 1.384 57.579 56.100 0.158 0.000 0.963 117 R CB -0.092 30.217 30.300 0.015 0.000 0.858 117 R HN 0.181 nan 8.270 nan 0.000 0.435 118 K N 0.509 120.918 120.400 0.014 0.000 2.097 118 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 118 K C 2.131 178.691 176.600 -0.067 0.000 1.049 118 K CA 1.063 57.326 56.287 -0.039 0.000 0.933 118 K CB -0.193 32.257 32.500 -0.083 0.000 0.717 118 K HN 0.252 nan 8.250 nan 0.000 0.442 119 L N -0.371 120.789 121.223 -0.105 0.000 2.017 119 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 119 L C 1.543 178.180 176.870 -0.388 0.000 1.073 119 L CA 1.662 56.323 54.840 -0.298 0.000 0.745 119 L CB -0.112 41.683 42.059 -0.440 0.000 0.894 119 L HN 0.334 nan 8.230 nan 0.000 0.432 120 W N -1.912 119.383 121.300 -0.008 0.000 3.077 120 W HA 0.055 4.715 4.660 -0.000 0.000 0.266 120 W C 2.736 179.243 176.519 -0.020 0.000 1.300 120 W CA 0.507 57.847 57.345 -0.008 0.000 1.586 120 W CB -0.006 29.455 29.460 0.003 0.000 1.103 120 W HN 0.070 nan 8.180 nan 0.000 0.652 121 S N -0.064 115.719 115.700 0.138 0.000 2.412 121 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 121 S C 1.723 176.335 174.600 0.019 0.000 1.048 121 S CA 1.129 59.372 58.200 0.072 0.000 0.954 121 S CB 0.054 63.281 63.200 0.045 0.000 0.840 121 S HN -0.003 nan 8.310 nan 0.000 0.503 122 E N 0.129 120.318 120.200 -0.019 0.000 2.228 122 E HA 0.408 4.758 4.350 -0.000 0.000 0.197 122 E C 1.021 177.577 176.600 -0.073 0.000 0.909 122 E CA 0.788 57.162 56.400 -0.043 0.000 0.911 122 E CB 0.425 30.094 29.700 -0.050 0.000 0.887 122 E HN 0.525 nan 8.360 nan 0.000 0.481 123 G N 1.278 110.006 108.800 -0.119 0.000 2.326 123 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.413 123 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.413 123 G C -2.446 172.338 174.900 -0.193 0.000 1.444 123 G CA -0.308 44.693 45.100 -0.165 0.000 1.002 123 G HN -0.198 nan 8.290 nan 0.000 0.649 124 P HA -0.144 nan 4.420 nan 0.000 0.217 124 P C 1.325 178.532 177.300 -0.155 0.000 1.148 124 P CA 1.283 64.256 63.100 -0.212 0.000 0.828 124 P CB 0.124 31.700 31.700 -0.207 0.000 0.783 125 K N 0.330 120.654 120.400 -0.127 0.000 2.362 125 K HA -0.041 4.279 4.320 -0.000 0.000 0.200 125 K C 2.243 178.783 176.600 -0.100 0.000 1.046 125 K CA 1.521 57.747 56.287 -0.102 0.000 0.952 125 K CB -0.284 32.166 32.500 -0.083 0.000 0.753 125 K HN 0.272 nan 8.250 nan 0.000 0.466 126 S N 0.026 115.661 115.700 -0.108 0.000 2.527 126 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 126 S C 0.834 175.368 174.600 -0.110 0.000 0.985 126 S CA -0.355 57.786 58.200 -0.099 0.000 0.921 126 S CB -0.101 63.044 63.200 -0.092 0.000 0.772 126 S HN -0.107 nan 8.310 nan 0.000 0.529 127 V N 3.224 123.062 119.914 -0.127 0.000 2.599 127 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 127 V C 0.962 176.988 176.094 -0.114 0.000 1.034 127 V CA -0.093 62.130 62.300 -0.128 0.000 1.115 127 V CB 0.700 32.432 31.823 -0.151 0.000 0.934 127 V HN 0.572 nan 8.190 nan 0.000 0.485 128 S N 3.669 119.316 115.700 -0.087 0.000 2.563 128 S HA 0.036 4.505 4.470 -0.000 0.000 0.284 128 S C 1.169 175.666 174.600 -0.171 0.000 1.331 128 S CA -0.116 58.031 58.200 -0.088 0.000 1.047 128 S CB 1.142 64.394 63.200 0.087 0.000 0.859 128 S HN 0.959 nan 8.310 nan 0.000 0.514 129 V N 3.048 122.745 119.914 -0.362 0.000 3.380 129 V HA 0.092 4.212 4.120 -0.000 0.000 0.268 129 V C 0.935 176.776 176.094 -0.421 0.000 1.168 129 V CA 0.901 62.969 62.300 -0.387 0.000 1.156 129 V CB -1.490 30.071 31.823 -0.435 0.000 0.785 129 V HN 0.905 nan 8.190 nan 0.000 0.487 130 Y N 0.485 120.698 120.300 -0.145 0.000 2.462 130 Y HA 0.332 4.882 4.550 -0.000 0.000 0.261 130 Y C 2.278 177.748 175.900 -0.718 0.000 1.146 130 Y CA 0.104 57.841 58.100 -0.606 0.000 1.283 130 Y CB -0.259 37.873 38.460 -0.547 0.000 1.090 130 Y HN 0.358 nan 8.280 nan 0.000 0.526 131 E N 1.242 121.368 120.200 -0.124 0.000 2.209 131 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 131 E C 2.021 178.540 176.600 -0.136 0.000 0.993 131 E CA 1.601 57.983 56.400 -0.030 0.000 0.819 131 E CB -0.198 29.533 29.700 0.052 0.000 0.745 131 E HN 0.353 nan 8.360 nan 0.000 0.477 132 S N -0.791 114.802 115.700 -0.179 0.000 2.442 132 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 132 S C 1.473 175.963 174.600 -0.183 0.000 1.007 132 S CA 1.013 59.145 58.200 -0.113 0.000 0.965 132 S CB -0.624 62.559 63.200 -0.029 0.000 0.773 132 S HN 0.541 nan 8.310 nan 0.000 0.504 133 F N -2.046 117.766 119.950 -0.229 0.000 2.974 133 F HA 0.790 5.317 4.527 -0.000 0.000 0.357 133 F C 1.529 177.317 175.800 -0.020 0.000 1.114 133 F CA -0.438 57.335 58.000 -0.379 0.000 1.099 133 F CB -0.040 38.773 39.000 -0.313 0.000 1.205 133 F HN 0.146 nan 8.300 nan 0.000 0.535 134 A N 0.123 122.653 122.820 -0.483 0.000 2.072 134 A HA 0.055 4.374 4.320 -0.000 0.000 0.216 134 A C 1.757 179.276 177.584 -0.108 0.000 1.156 134 A CA 1.136 52.887 52.037 -0.476 0.000 0.701 134 A CB -0.873 17.285 19.000 -1.403 0.000 0.816 134 A HN 0.738 nan 8.150 nan 0.000 0.458 135 W N 0.778 122.004 121.300 -0.123 0.000 2.644 135 W HA 0.258 4.918 4.660 -0.000 0.000 0.279 135 W C 0.472 176.970 176.519 -0.034 0.000 1.164 135 W CA -0.000 57.325 57.345 -0.033 0.000 1.457 135 W CB -0.450 29.004 29.460 -0.010 0.000 1.087 135 W HN 0.246 nan 8.180 nan 0.000 0.573 136 F N 1.016 120.568 119.950 -0.663 0.000 2.647 136 F HA -0.049 4.478 4.527 -0.000 0.000 0.363 136 F C 0.779 176.059 175.800 -0.867 0.000 1.130 136 F CA -0.837 56.553 58.000 -1.017 0.000 1.351 136 F CB -0.846 37.904 39.000 -0.417 0.000 1.026 136 F HN 0.084 nan 8.300 nan 0.000 0.607 137 Y N 2.348 122.283 120.300 -0.609 0.000 2.315 137 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 137 Y C 2.442 177.965 175.900 -0.629 0.000 1.154 137 Y CA 1.820 59.604 58.100 -0.527 0.000 1.229 137 Y CB -1.140 37.093 38.460 -0.379 0.000 0.980 137 Y HN 0.774 nan 8.280 nan 0.000 0.540 138 A N -0.541 121.713 122.820 -0.943 0.000 2.167 138 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 138 A C 2.383 179.438 177.584 -0.883 0.000 1.151 138 A CA 0.857 52.367 52.037 -0.878 0.000 0.735 138 A CB -1.060 17.445 19.000 -0.825 0.000 0.802 138 A HN 0.311 nan 8.150 nan 0.000 0.467 139 V N 1.372 120.645 119.914 -1.069 0.000 2.252 139 V HA -0.380 3.740 4.120 -0.000 0.000 0.255 139 V C 2.047 178.051 176.094 -0.150 0.000 1.071 139 V CA 2.876 64.980 62.300 -0.326 0.000 1.050 139 V CB -0.679 31.124 31.823 -0.033 0.000 0.654 139 V HN 0.697 nan 8.190 nan 0.000 0.448 140 N N -0.570 118.028 118.700 -0.169 0.000 2.309 140 N HA -0.104 4.635 4.740 -0.000 0.000 0.182 140 N C 1.757 177.209 175.510 -0.097 0.000 1.018 140 N CA 1.791 54.779 53.050 -0.104 0.000 0.876 140 N CB -0.548 37.880 38.487 -0.098 0.000 0.972 140 N HN 0.577 nan 8.380 nan 0.000 0.434 141 T N 0.016 114.488 114.554 -0.136 0.000 2.770 141 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 141 T C 1.966 176.625 174.700 -0.068 0.000 1.039 141 T CA 1.314 63.351 62.100 -0.104 0.000 1.142 141 T CB -0.554 68.235 68.868 -0.131 0.000 0.868 141 T HN 0.353 nan 8.240 nan 0.000 0.435 142 G N 1.121 109.878 108.800 -0.072 0.000 2.422 142 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 142 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 142 G C 1.624 176.506 174.900 -0.031 0.000 1.146 142 G CA 0.511 45.596 45.100 -0.025 0.000 0.769 142 G HN 0.352 nan 8.290 nan 0.000 0.547 143 Q N 0.000 119.784 119.800 -0.027 0.000 2.123 143 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 143 Q C 2.738 178.717 176.000 -0.035 0.000 0.966 143 Q CA 0.582 56.365 55.803 -0.035 0.000 0.845 143 Q CB -0.150 28.580 28.738 -0.013 0.000 0.907 143 Q HN 0.560 nan 8.270 nan 0.000 0.439 144 I N 0.515 121.081 120.570 -0.006 0.000 2.252 144 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 144 I C 2.645 178.816 176.117 0.089 0.000 1.102 144 I CA 1.054 62.396 61.300 0.069 0.000 1.385 144 I CB -0.336 37.697 38.000 0.055 0.000 1.064 144 I HN 0.149 nan 8.210 nan 0.000 0.414 145 S N 1.467 117.182 115.700 0.026 0.000 2.353 145 S HA -0.205 4.264 4.470 -0.000 0.000 0.222 145 S C 2.089 176.681 174.600 -0.012 0.000 1.035 145 S CA 1.569 59.779 58.200 0.016 0.000 1.025 145 S CB -0.402 62.794 63.200 -0.006 0.000 0.902 145 S HN 0.354 nan 8.310 nan 0.000 0.440 146 I N 0.948 121.489 120.570 -0.049 0.000 2.226 146 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 146 I C 2.968 179.012 176.117 -0.122 0.000 1.100 146 I CA 1.361 62.613 61.300 -0.080 0.000 1.374 146 I CB -0.405 37.538 38.000 -0.096 0.000 1.057 146 I HN 0.320 nan 8.210 nan 0.000 0.413 147 R N 0.016 120.404 120.500 -0.187 0.000 2.148 147 R HA -0.129 4.211 4.340 -0.000 0.000 0.227 147 R C 1.542 177.528 176.300 -0.524 0.000 1.103 147 R CA 1.150 57.032 56.100 -0.364 0.000 0.983 147 R CB -0.005 30.005 30.300 -0.483 0.000 0.874 147 R HN 0.493 nan 8.270 nan 0.000 0.451 148 H N -1.839 117.209 119.070 -0.037 0.000 2.755 148 H HA 0.179 4.735 4.556 -0.000 0.000 0.273 148 H C 0.683 175.988 175.328 -0.039 0.000 1.055 148 H CA 0.624 56.653 56.048 -0.032 0.000 1.191 148 H CB 1.208 30.953 29.762 -0.028 0.000 1.536 148 H HN 0.396 nan 8.280 nan 0.000 0.529 149 G N 2.070 110.873 108.800 0.005 0.000 2.295 149 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 149 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 149 G C 0.132 175.020 174.900 -0.021 0.000 1.055 149 G CA 0.109 45.195 45.100 -0.024 0.000 0.922 149 G HN 0.254 nan 8.290 nan 0.000 0.503 150 M N -0.491 119.113 119.600 0.007 0.000 2.108 150 M HA 0.393 4.873 4.480 -0.000 0.000 0.354 150 M C 1.385 177.680 176.300 -0.008 0.000 1.229 150 M CA -0.277 55.025 55.300 0.003 0.000 1.081 150 M CB 1.142 33.759 32.600 0.028 0.000 1.606 150 M HN 0.184 nan 8.290 nan 0.000 0.467 151 R N 1.572 122.060 120.500 -0.020 0.000 2.476 151 R HA 0.225 4.565 4.340 -0.000 0.000 0.276 151 R C 0.951 177.346 176.300 0.157 0.000 0.941 151 R CA -0.307 55.807 56.100 0.023 0.000 1.088 151 R CB 0.719 30.948 30.300 -0.118 0.000 1.216 151 R HN 0.860 nan 8.270 nan 0.000 0.533 152 G N 2.444 111.325 108.800 0.134 0.000 2.631 152 G HA2 0.167 4.127 3.960 -0.000 0.000 0.271 152 G HA3 0.167 4.127 3.960 -0.000 0.000 0.271 152 G C -2.342 172.613 174.900 0.093 0.000 1.302 152 G CA -0.838 44.350 45.100 0.146 0.000 1.002 152 G HN -0.105 nan 8.290 nan 0.000 0.519 153 P HA 0.225 nan 4.420 nan 0.000 0.263 153 P C -0.555 176.776 177.300 0.052 0.000 1.195 153 P CA 0.348 63.483 63.100 0.058 0.000 0.762 153 P CB 0.977 32.709 31.700 0.054 0.000 0.799 154 S N 1.302 117.023 115.700 0.035 0.000 2.627 154 S HA 0.784 5.253 4.470 -0.000 0.000 0.283 154 S C -0.703 173.875 174.600 -0.037 0.000 1.127 154 S CA -0.525 57.674 58.200 -0.001 0.000 0.863 154 S CB 2.044 65.238 63.200 -0.010 0.000 1.121 154 S HN 0.420 nan 8.310 nan 0.000 0.479 155 S N -0.385 115.245 115.700 -0.117 0.000 2.636 155 S HA 0.824 5.294 4.470 -0.000 0.000 0.268 155 S C -2.047 172.419 174.600 -0.222 0.000 1.159 155 S CA -0.280 57.808 58.200 -0.186 0.000 0.815 155 S CB 1.383 64.390 63.200 -0.322 0.000 1.130 155 S HN 1.203 nan 8.310 nan 0.000 0.471 156 A N 1.793 124.483 122.820 -0.216 0.000 2.427 156 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 156 A C -1.658 175.811 177.584 -0.191 0.000 1.036 156 A CA -0.496 51.419 52.037 -0.204 0.000 0.701 156 A CB 0.824 19.700 19.000 -0.207 0.000 1.250 156 A HN 0.680 nan 8.150 nan 0.000 0.412 157 L N 1.590 122.702 121.223 -0.185 0.000 2.341 157 L HA 0.811 5.151 4.340 -0.000 0.000 0.267 157 L C -0.937 175.826 176.870 -0.178 0.000 1.009 157 L CA -1.226 53.514 54.840 -0.166 0.000 0.819 157 L CB 2.277 44.247 42.059 -0.149 0.000 1.323 157 L HN 0.415 nan 8.230 nan 0.000 0.425 158 V N 1.197 120.984 119.914 -0.212 0.000 2.525 158 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 158 V C -0.105 175.778 176.094 -0.352 0.000 1.034 158 V CA -0.260 61.872 62.300 -0.279 0.000 0.863 158 V CB 1.566 33.157 31.823 -0.386 0.000 0.999 158 V HN 0.875 nan 8.190 nan 0.000 0.423 159 A N 3.399 125.962 122.820 -0.428 0.000 3.241 159 A HA 0.504 4.824 4.320 -0.000 0.000 0.198 159 A C 0.312 177.543 177.584 -0.588 0.000 1.003 159 A CA 0.128 51.677 52.037 -0.814 0.000 1.134 159 A CB 0.046 18.619 19.000 -0.712 0.000 1.289 159 A HN 0.868 nan 8.150 nan 0.000 0.623 160 E N -0.425 119.558 120.200 -0.361 0.000 3.500 160 E HA -0.400 3.950 4.350 -0.000 0.000 0.337 160 E C 1.077 177.627 176.600 -0.083 0.000 1.533 160 E CA 2.054 58.358 56.400 -0.160 0.000 1.949 160 E CB -0.634 29.009 29.700 -0.094 0.000 1.853 160 E HN 0.719 nan 8.360 nan 0.000 0.459 161 Q N 0.051 119.837 119.800 -0.022 0.000 2.500 161 Q HA 0.051 4.391 4.340 -0.000 0.000 0.213 161 Q C 1.634 177.606 176.000 -0.048 0.000 0.974 161 Q CA 1.590 57.371 55.803 -0.036 0.000 0.918 161 Q CB -0.134 28.541 28.738 -0.105 0.000 0.980 161 Q HN 0.444 nan 8.270 nan 0.000 0.505 162 A N -0.741 122.044 122.820 -0.059 0.000 2.081 162 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 162 A C 2.085 179.639 177.584 -0.050 0.000 1.158 162 A CA 0.749 52.775 52.037 -0.018 0.000 0.724 162 A CB -0.697 18.341 19.000 0.062 0.000 0.826 162 A HN 0.525 nan 8.150 nan 0.000 0.463 163 G N 0.323 109.053 108.800 -0.117 0.000 2.476 163 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 163 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 163 G C 1.552 176.410 174.900 -0.070 0.000 1.164 163 G CA 1.314 46.344 45.100 -0.116 0.000 0.768 163 G HN 0.660 nan 8.290 nan 0.000 0.560 164 G N 0.552 109.318 108.800 -0.057 0.000 2.469 164 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 164 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 164 G C 1.729 176.609 174.900 -0.034 0.000 1.150 164 G CA 1.053 46.124 45.100 -0.048 0.000 0.763 164 G HN 0.360 nan 8.290 nan 0.000 0.561 165 L N 0.680 121.893 121.223 -0.018 0.000 2.072 165 L HA 0.073 4.413 4.340 -0.000 0.000 0.205 165 L C 2.328 179.205 176.870 0.013 0.000 1.079 165 L CA 1.521 56.360 54.840 -0.000 0.000 0.752 165 L CB -0.426 41.643 42.059 0.017 0.000 0.906 165 L HN 0.082 nan 8.230 nan 0.000 0.436 166 D N -0.535 119.875 120.400 0.016 0.000 2.149 166 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 166 D C 2.207 178.535 176.300 0.046 0.000 0.990 166 D CA 1.388 55.411 54.000 0.038 0.000 0.839 166 D CB -0.093 40.726 40.800 0.031 0.000 0.948 166 D HN 0.364 nan 8.370 nan 0.000 0.460 167 A N 0.555 123.376 122.820 0.000 0.000 1.877 167 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 167 A C 2.102 179.701 177.584 0.024 0.000 1.186 167 A CA 0.969 52.995 52.037 -0.019 0.000 0.620 167 A CB -0.653 18.305 19.000 -0.069 0.000 0.822 167 A HN 0.146 nan 8.150 nan 0.000 0.443 168 L N -0.091 121.137 121.223 0.007 0.000 2.046 168 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 168 L C 2.686 179.575 176.870 0.032 0.000 1.077 168 L CA 1.920 56.764 54.840 0.006 0.000 0.747 168 L CB -1.394 40.656 42.059 -0.014 0.000 0.896 168 L HN 0.412 nan 8.230 nan 0.000 0.432 169 G N -2.530 106.296 108.800 0.044 0.000 2.422 169 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 169 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 169 G C 1.612 176.549 174.900 0.062 0.000 1.140 169 G CA 0.866 45.993 45.100 0.044 0.000 0.775 169 G HN 0.526 nan 8.290 nan 0.000 0.545 170 H N 0.510 119.573 119.070 -0.012 0.000 2.389 170 H HA 0.170 4.726 4.556 -0.000 0.000 0.299 170 H C 2.691 178.010 175.328 -0.015 0.000 1.081 170 H CA 1.374 57.414 56.048 -0.013 0.000 1.345 170 H CB 0.095 29.845 29.762 -0.020 0.000 1.393 170 H HN 0.315 nan 8.280 nan 0.000 0.520 171 A N 0.863 123.784 122.820 0.168 0.000 1.873 171 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 171 A C 2.342 179.953 177.584 0.044 0.000 1.186 171 A CA 1.517 53.612 52.037 0.097 0.000 0.616 171 A CB -0.666 18.360 19.000 0.043 0.000 0.823 171 A HN 0.509 nan 8.150 nan 0.000 0.442 172 R N -0.354 120.162 120.500 0.027 0.000 2.103 172 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 172 R C 2.388 178.684 176.300 -0.008 0.000 1.142 172 R CA 1.935 58.040 56.100 0.008 0.000 0.960 172 R CB -0.323 29.981 30.300 0.007 0.000 0.858 172 R HN 0.545 nan 8.270 nan 0.000 0.439 173 R N -0.467 120.014 120.500 -0.032 0.000 2.073 173 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 173 R C 1.870 178.138 176.300 -0.053 0.000 1.134 173 R CA 2.227 58.287 56.100 -0.067 0.000 0.952 173 R CB -0.368 29.841 30.300 -0.150 0.000 0.850 173 R HN 0.276 nan 8.270 nan 0.000 0.433 174 T N 1.276 115.808 114.554 -0.036 0.000 2.684 174 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 174 T C 1.858 176.560 174.700 0.003 0.000 1.036 174 T CA 1.707 63.805 62.100 -0.003 0.000 1.148 174 T CB -0.206 68.695 68.868 0.056 0.000 0.863 174 T HN 0.200 nan 8.240 nan 0.000 0.436 175 I N 0.535 121.109 120.570 0.008 0.000 2.163 175 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 175 I C 2.790 178.907 176.117 0.000 0.000 1.085 175 I CA 1.429 62.733 61.300 0.006 0.000 1.347 175 I CB -0.292 37.711 38.000 0.005 0.000 1.044 175 I HN 0.097 nan 8.210 nan 0.000 0.408 176 R N 0.211 120.708 120.500 -0.005 0.000 2.193 176 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 176 R C 2.130 178.424 176.300 -0.010 0.000 1.110 176 R CA 0.892 56.988 56.100 -0.007 0.000 0.988 176 R CB -0.092 30.202 30.300 -0.010 0.000 0.871 176 R HN 0.317 nan 8.270 nan 0.000 0.458 177 R N -1.336 119.156 120.500 -0.013 0.000 2.297 177 R HA 0.090 4.430 4.340 -0.000 0.000 0.197 177 R C 0.726 177.021 176.300 -0.008 0.000 0.943 177 R CA 0.783 56.875 56.100 -0.014 0.000 1.038 177 R CB 0.850 31.138 30.300 -0.021 0.000 0.957 177 R HN 0.389 nan 8.270 nan 0.000 0.484 178 G N -0.022 108.776 108.800 -0.003 0.000 2.370 178 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.174 178 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.174 178 G C -0.014 174.892 174.900 0.009 0.000 1.002 178 G CA -0.631 44.470 45.100 0.001 0.000 0.730 178 G HN 0.166 nan 8.290 nan 0.000 0.497 179 T N 2.633 117.195 114.554 0.013 0.000 2.770 179 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 179 T C -1.219 173.490 174.700 0.015 0.000 0.997 179 T CA -1.027 61.086 62.100 0.022 0.000 0.949 179 T CB 2.336 71.222 68.868 0.029 0.000 0.941 179 T HN -0.076 nan 8.240 nan 0.000 0.457 180 P HA -0.009 nan 4.420 nan 0.000 0.215 180 P C 0.145 177.444 177.300 -0.001 0.000 1.153 180 P CA 0.685 63.788 63.100 0.005 0.000 0.853 180 P CB 0.363 32.066 31.700 0.005 0.000 0.788 181 L N -1.286 119.938 121.223 0.001 0.000 2.381 181 L HA 0.572 4.911 4.340 -0.000 0.000 0.268 181 L C -1.516 175.350 176.870 -0.005 0.000 0.997 181 L CA -0.973 53.862 54.840 -0.009 0.000 0.818 181 L CB 2.280 44.329 42.059 -0.016 0.000 1.310 181 L HN -0.434 nan 8.230 nan 0.000 0.416 182 V N 4.771 124.677 119.914 -0.013 0.000 2.668 182 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 182 V C -0.549 175.527 176.094 -0.030 0.000 1.071 182 V CA -0.634 61.659 62.300 -0.011 0.000 0.894 182 V CB 2.181 34.007 31.823 0.005 0.000 1.008 182 V HN 0.469 nan 8.190 nan 0.000 0.425 183 V N 3.709 123.599 119.914 -0.039 0.000 2.432 183 V HA 0.684 4.804 4.120 -0.000 0.000 0.275 183 V C 0.278 176.339 176.094 -0.054 0.000 1.043 183 V CA 0.237 62.501 62.300 -0.059 0.000 0.925 183 V CB 1.569 33.346 31.823 -0.076 0.000 0.985 183 V HN 0.908 nan 8.190 nan 0.000 0.466 184 S N 2.696 118.359 115.700 -0.061 0.000 2.564 184 S HA 0.953 5.423 4.470 -0.000 0.000 0.274 184 S C -0.189 174.368 174.600 -0.072 0.000 1.124 184 S CA 0.347 58.510 58.200 -0.061 0.000 0.869 184 S CB 1.917 65.091 63.200 -0.043 0.000 1.105 184 S HN 1.429 nan 8.310 nan 0.000 0.472 185 G N 0.928 109.684 108.800 -0.074 0.000 2.356 185 G HA2 0.499 4.459 3.960 -0.000 0.000 0.266 185 G HA3 0.499 4.459 3.960 -0.000 0.000 0.266 185 G C -0.350 174.503 174.900 -0.078 0.000 1.312 185 G CA 0.087 45.140 45.100 -0.078 0.000 0.922 185 G HN 1.603 nan 8.290 nan 0.000 0.480 186 G N -2.097 106.657 108.800 -0.077 0.000 2.579 186 G HA2 0.693 4.653 3.960 -0.000 0.000 0.292 186 G HA3 0.693 4.653 3.960 -0.000 0.000 0.292 186 G C -1.985 172.877 174.900 -0.063 0.000 1.484 186 G CA 0.344 45.403 45.100 -0.068 0.000 0.813 186 G HN 1.588 nan 8.290 nan 0.000 0.515 187 V N 0.965 120.849 119.914 -0.050 0.000 2.891 187 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 187 V C -1.413 174.680 176.094 -0.002 0.000 1.171 187 V CA -0.865 61.411 62.300 -0.041 0.000 0.943 187 V CB 2.247 34.024 31.823 -0.076 0.000 1.037 187 V HN 0.825 nan 8.190 nan 0.000 0.427 188 D N 1.345 121.770 120.400 0.043 0.000 2.523 188 D HA 0.763 5.403 4.640 -0.000 0.000 0.236 188 D C -1.132 175.238 176.300 0.117 0.000 1.094 188 D CA -0.224 53.829 54.000 0.088 0.000 0.942 188 D CB 2.500 43.395 40.800 0.158 0.000 1.447 188 D HN 0.564 nan 8.370 nan 0.000 0.479 189 S N -0.399 115.381 115.700 0.133 0.000 2.582 189 S HA 0.561 5.031 4.470 -0.000 0.000 0.287 189 S C -1.768 172.946 174.600 0.191 0.000 1.146 189 S CA -0.419 57.881 58.200 0.167 0.000 0.941 189 S CB 0.928 64.213 63.200 0.143 0.000 1.115 189 S HN 0.494 nan 8.310 nan 0.000 0.458 190 A N 5.127 128.082 122.820 0.225 0.000 3.234 190 A HA 0.450 4.770 4.320 -0.000 0.000 0.247 190 A C -0.358 177.435 177.584 0.348 0.000 0.938 190 A CA -0.289 51.888 52.037 0.233 0.000 1.039 190 A CB -0.114 18.912 19.000 0.044 0.000 1.197 190 A HN 0.756 nan 8.150 nan 0.000 0.498 191 L N 1.828 123.264 121.223 0.355 0.000 3.064 191 L HA 0.244 4.584 4.340 -0.000 0.000 0.233 191 L C -0.226 176.940 176.870 0.494 0.000 1.333 191 L CA -0.243 54.842 54.840 0.407 0.000 1.140 191 L CB -0.421 41.790 42.059 0.254 0.000 1.519 191 L HN 0.663 nan 8.230 nan 0.000 0.493 192 D N -2.041 118.630 120.400 0.452 0.000 2.414 192 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 192 D C -2.447 173.840 176.300 -0.021 0.000 1.008 192 D CA -1.928 52.261 54.000 0.315 0.000 1.001 192 D CB 2.130 43.167 40.800 0.396 0.000 1.277 192 D HN -0.238 nan 8.370 nan 0.000 0.538 193 P HA -0.131 nan 4.420 nan 0.000 0.215 193 P C 1.088 178.343 177.300 -0.075 0.000 1.157 193 P CA 1.125 63.838 63.100 -0.645 0.000 0.874 193 P CB 0.021 31.516 31.700 -0.342 0.000 0.790 194 W N 0.800 122.034 121.300 -0.111 0.000 2.379 194 W HA 0.017 4.677 4.660 -0.000 0.000 0.307 194 W C 2.415 178.968 176.519 0.057 0.000 1.200 194 W CA 1.944 59.211 57.345 -0.130 0.000 1.297 194 W CB -1.531 27.647 29.460 -0.469 0.000 1.140 194 W HN -0.109 nan 8.180 nan 0.000 0.507 195 G N -0.010 108.990 108.800 0.333 0.000 2.442 195 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 195 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 195 G C 1.588 176.507 174.900 0.032 0.000 1.141 195 G CA 0.968 46.063 45.100 -0.008 0.000 0.763 195 G HN 0.431 nan 8.290 nan 0.000 0.554 196 W N 0.491 121.766 121.300 -0.041 0.000 2.378 196 W HA -0.097 4.563 4.660 -0.000 0.000 0.313 196 W C 2.271 178.709 176.519 -0.135 0.000 1.197 196 W CA 1.191 58.508 57.345 -0.046 0.000 1.304 196 W CB -0.362 29.104 29.460 0.011 0.000 1.148 196 W HN 0.097 nan 8.180 nan 0.000 0.494 197 V N 0.839 120.671 119.914 -0.137 0.000 2.407 197 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 197 V C 2.443 178.446 176.094 -0.151 0.000 1.055 197 V CA 2.287 64.478 62.300 -0.181 0.000 1.049 197 V CB -0.675 31.112 31.823 -0.060 0.000 0.662 197 V HN 0.120 nan 8.190 nan 0.000 0.455 198 S N -0.768 114.847 115.700 -0.141 0.000 2.368 198 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 198 S C 1.885 176.341 174.600 -0.240 0.000 1.030 198 S CA 1.605 59.681 58.200 -0.207 0.000 0.999 198 S CB -0.252 62.696 63.200 -0.421 0.000 0.844 198 S HN 0.685 nan 8.310 nan 0.000 0.459 199 Q N 0.399 120.021 119.800 -0.297 0.000 2.119 199 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 199 Q C 2.106 177.907 176.000 -0.332 0.000 0.972 199 Q CA 1.050 56.682 55.803 -0.285 0.000 0.847 199 Q CB -0.321 28.236 28.738 -0.302 0.000 0.903 199 Q HN 0.512 nan 8.270 nan 0.000 0.433 200 I N 0.754 121.063 120.570 -0.434 0.000 2.361 200 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 200 I C 2.229 178.223 176.117 -0.205 0.000 1.133 200 I CA 0.780 61.861 61.300 -0.364 0.000 1.413 200 I CB -0.370 37.424 38.000 -0.342 0.000 1.073 200 I HN 0.159 nan 8.210 nan 0.000 0.424 201 A N 0.783 123.509 122.820 -0.156 0.000 2.125 201 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 201 A C 2.436 179.972 177.584 -0.079 0.000 1.156 201 A CA 1.676 53.661 52.037 -0.085 0.000 0.671 201 A CB -0.631 18.338 19.000 -0.052 0.000 0.794 201 A HN 0.564 nan 8.150 nan 0.000 0.459 202 S N -1.247 114.388 115.700 -0.107 0.000 2.400 202 S HA 0.158 4.628 4.470 -0.000 0.000 0.232 202 S C 1.729 176.275 174.600 -0.091 0.000 1.025 202 S CA 1.455 59.602 58.200 -0.087 0.000 0.993 202 S CB -0.840 62.335 63.200 -0.041 0.000 0.808 202 S HN 1.962 nan 8.310 nan 0.000 0.478 203 G N 1.209 109.946 108.800 -0.104 0.000 2.159 203 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 203 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 203 G C 0.695 175.538 174.900 -0.095 0.000 0.977 203 G CA 0.345 45.392 45.100 -0.088 0.000 0.652 203 G HN 0.589 nan 8.290 nan 0.000 0.531 204 R N -0.731 119.699 120.500 -0.118 0.000 2.565 204 R HA 0.401 4.741 4.340 -0.000 0.000 0.347 204 R C 0.660 176.770 176.300 -0.318 0.000 1.010 204 R CA -0.308 55.732 56.100 -0.100 0.000 1.126 204 R CB 0.649 30.992 30.300 0.073 0.000 1.331 204 R HN 0.430 nan 8.270 nan 0.000 0.552 205 I N 1.300 121.603 120.570 -0.444 0.000 2.395 205 I HA 0.060 4.230 4.170 -0.000 0.000 0.289 205 I C 0.678 176.587 176.117 -0.347 0.000 1.023 205 I CA -0.285 60.636 61.300 -0.632 0.000 1.350 205 I CB 1.632 39.238 38.000 -0.656 0.000 1.409 205 I HN 0.010 nan 8.210 nan 0.000 0.507 206 S N 3.648 119.167 115.700 -0.300 0.000 2.549 206 S HA 0.027 4.497 4.470 -0.000 0.000 0.286 206 S C 1.044 175.599 174.600 -0.074 0.000 1.314 206 S CA -0.229 57.892 58.200 -0.131 0.000 1.062 206 S CB 0.403 63.560 63.200 -0.071 0.000 0.865 206 S HN 0.781 nan 8.310 nan 0.000 0.498 207 T N 2.370 116.906 114.554 -0.030 0.000 3.186 207 T HA 0.557 4.907 4.350 -0.000 0.000 0.257 207 T C 0.544 175.264 174.700 0.032 0.000 1.029 207 T CA -0.029 62.079 62.100 0.014 0.000 0.916 207 T CB -0.097 68.780 68.868 0.015 0.000 1.041 207 T HN 0.748 nan 8.240 nan 0.000 0.562 208 A N 1.643 124.478 122.820 0.024 0.000 2.386 208 A HA 0.525 4.845 4.320 -0.000 0.000 0.246 208 A C 1.528 179.137 177.584 0.041 0.000 1.089 208 A CA 0.219 52.274 52.037 0.030 0.000 0.790 208 A CB 0.210 19.226 19.000 0.026 0.000 1.042 208 A HN 0.579 nan 8.150 nan 0.000 0.497 209 T N -2.728 111.848 114.554 0.036 0.000 2.975 209 T HA 0.163 4.513 4.350 -0.000 0.000 0.261 209 T C -0.059 174.660 174.700 0.033 0.000 0.984 209 T CA 0.530 62.652 62.100 0.038 0.000 0.911 209 T CB -0.036 68.853 68.868 0.035 0.000 1.127 209 T HN 0.550 nan 8.240 nan 0.000 0.514 210 D N 2.824 123.242 120.400 0.030 0.000 2.428 210 D HA 0.361 5.001 4.640 -0.000 0.000 0.221 210 D C -1.789 174.525 176.300 0.023 0.000 1.123 210 D CA -2.607 51.413 54.000 0.032 0.000 0.869 210 D CB 1.813 42.632 40.800 0.032 0.000 1.032 210 D HN -0.025 nan 8.370 nan 0.000 0.506 211 P HA -0.109 nan 4.420 nan 0.000 0.217 211 P C 0.511 177.728 177.300 -0.137 0.000 1.148 211 P CA 0.897 63.969 63.100 -0.047 0.000 0.828 211 P CB 0.341 32.067 31.700 0.043 0.000 0.783 212 D N -1.311 119.108 120.400 0.032 0.000 2.317 212 D HA -0.014 4.626 4.640 -0.000 0.000 0.211 212 D C 0.892 177.206 176.300 0.023 0.000 0.966 212 D CA 0.791 54.835 54.000 0.073 0.000 0.876 212 D CB 0.067 40.950 40.800 0.138 0.000 0.927 212 D HN 0.233 nan 8.370 nan 0.000 0.519 213 R N 0.002 120.510 120.500 0.014 0.000 2.718 213 R HA 0.446 4.785 4.340 -0.000 0.000 0.307 213 R C 0.009 176.325 176.300 0.027 0.000 1.244 213 R CA -0.097 56.016 56.100 0.021 0.000 1.348 213 R CB 1.374 31.690 30.300 0.026 0.000 1.304 213 R HN -0.032 nan 8.270 nan 0.000 0.663 214 A N 0.046 122.886 122.820 0.033 0.000 2.026 214 A HA 0.083 4.403 4.320 -0.000 0.000 0.198 214 A C -0.166 177.497 177.584 0.130 0.000 1.390 214 A CA 0.373 52.443 52.037 0.055 0.000 0.915 214 A CB 0.452 19.472 19.000 0.032 0.000 0.974 214 A HN 0.274 nan 8.150 nan 0.000 0.477 215 Y N 1.313 121.593 120.300 -0.034 0.000 2.587 215 Y HA 0.635 5.185 4.550 -0.000 0.000 0.328 215 Y C -1.007 174.885 175.900 -0.013 0.000 0.980 215 Y CA -1.872 56.218 58.100 -0.016 0.000 1.272 215 Y CB 0.431 38.887 38.460 -0.008 0.000 1.094 215 Y HN 0.093 nan 8.280 nan 0.000 0.503 216 L N 9.175 130.412 121.223 0.023 0.000 2.679 216 L HA 0.353 4.693 4.340 -0.000 0.000 0.238 216 L C -2.437 174.365 176.870 -0.114 0.000 1.330 216 L CA -1.806 52.985 54.840 -0.081 0.000 0.935 216 L CB 0.949 43.009 42.059 0.003 0.000 1.243 216 L HN 0.406 nan 8.230 nan 0.000 0.484 217 P HA 0.043 nan 4.420 nan 0.000 0.267 217 P C 0.374 177.552 177.300 -0.204 0.000 1.205 217 P CA 0.419 63.293 63.100 -0.377 0.000 0.765 217 P CB 0.567 31.939 31.700 -0.547 0.000 0.828 218 F N -1.868 118.098 119.950 0.026 0.000 2.656 218 F HA -0.217 4.310 4.527 -0.000 0.000 0.381 218 F C 0.789 176.758 175.800 0.283 0.000 0.603 218 F CA 0.739 58.839 58.000 0.167 0.000 1.335 218 F CB -1.294 37.746 39.000 0.066 0.000 1.836 218 F HN 0.304 nan 8.300 nan 0.000 0.290 219 D N 1.770 122.325 120.400 0.257 0.000 2.225 219 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 219 D C 1.197 177.574 176.300 0.129 0.000 1.052 219 D CA 0.429 54.521 54.000 0.154 0.000 0.909 219 D CB 1.098 41.944 40.800 0.075 0.000 1.186 219 D HN 0.539 nan 8.370 nan 0.000 0.431 220 E N 2.487 122.718 120.200 0.051 0.000 2.265 220 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 220 E C 0.855 177.474 176.600 0.031 0.000 0.996 220 E CA 0.698 57.105 56.400 0.011 0.000 0.832 220 E CB 0.141 29.820 29.700 -0.034 0.000 0.756 220 E HN 0.197 nan 8.360 nan 0.000 0.491 221 R N 0.868 121.390 120.500 0.037 0.000 2.334 221 R HA 0.306 4.646 4.340 -0.000 0.000 0.220 221 R C 0.188 176.514 176.300 0.043 0.000 0.917 221 R CA 0.427 56.546 56.100 0.033 0.000 1.073 221 R CB -0.099 30.216 30.300 0.025 0.000 1.056 221 R HN 0.197 nan 8.270 nan 0.000 0.506 222 A N 1.264 124.119 122.820 0.059 0.000 2.580 222 A HA 0.268 4.588 4.320 -0.000 0.000 0.244 222 A C 0.704 178.317 177.584 0.049 0.000 1.045 222 A CA 0.967 53.039 52.037 0.058 0.000 0.761 222 A CB 0.083 19.121 19.000 0.063 0.000 0.962 222 A HN 0.347 nan 8.150 nan 0.000 0.512 223 A N 2.489 125.337 122.820 0.046 0.000 2.676 223 A HA 0.632 4.951 4.320 -0.000 0.000 0.258 223 A C 0.676 178.264 177.584 0.007 0.000 0.898 223 A CA 0.703 52.755 52.037 0.025 0.000 1.087 223 A CB -0.413 18.598 19.000 0.018 0.000 1.214 223 A HN 2.856 nan 8.150 nan 0.000 0.474 224 G N -0.500 108.316 108.800 0.027 0.000 2.459 224 G HA2 0.342 4.302 3.960 -0.000 0.000 0.685 224 G HA3 0.342 4.302 3.960 -0.000 0.000 0.685 224 G C -0.639 174.274 174.900 0.021 0.000 1.303 224 G CA -0.347 44.743 45.100 -0.017 0.000 0.907 224 G HN 1.700 nan 8.290 nan 0.000 0.632 225 Y N -1.008 119.207 120.300 -0.142 0.000 2.403 225 Y HA 0.802 5.352 4.550 -0.000 0.000 0.323 225 Y C 0.171 175.819 175.900 -0.421 0.000 1.226 225 Y CA -1.553 56.302 58.100 -0.409 0.000 1.235 225 Y CB 1.536 39.670 38.460 -0.543 0.000 1.248 225 Y HN 0.548 nan 8.280 nan 0.000 0.489 226 V N 4.326 123.937 119.914 -0.505 0.000 2.394 226 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 226 V C -2.181 173.837 176.094 -0.126 0.000 1.031 226 V CA -2.168 59.972 62.300 -0.266 0.000 0.881 226 V CB 1.128 32.889 31.823 -0.104 0.000 0.982 226 V HN 0.711 nan 8.190 nan 0.000 0.451 227 P HA 0.431 nan 4.420 nan 0.000 0.272 227 P C -0.007 177.378 177.300 0.141 0.000 1.230 227 P CA 0.137 63.322 63.100 0.143 0.000 0.788 227 P CB 0.849 32.695 31.700 0.243 0.000 0.949 228 G N 0.008 108.875 108.800 0.112 0.000 2.708 228 G HA2 0.629 4.589 3.960 -0.000 0.000 0.289 228 G HA3 0.629 4.589 3.960 -0.000 0.000 0.289 228 G C -1.734 173.255 174.900 0.148 0.000 1.416 228 G CA -0.724 44.446 45.100 0.116 0.000 0.829 228 G HN 0.551 nan 8.290 nan 0.000 0.480 229 E N -1.066 119.207 120.200 0.123 0.000 2.288 229 E HA 0.767 5.117 4.350 -0.000 0.000 0.268 229 E C 0.130 176.760 176.600 0.050 0.000 0.885 229 E CA -0.540 55.929 56.400 0.114 0.000 0.767 229 E CB 2.360 32.132 29.700 0.120 0.000 1.220 229 E HN 1.839 nan 8.360 nan 0.000 0.427 230 G N 0.318 109.128 108.800 0.017 0.000 2.318 230 G HA2 0.404 4.364 3.960 -0.000 0.000 0.367 230 G HA3 0.404 4.364 3.960 -0.000 0.000 0.367 230 G C 0.033 174.902 174.900 -0.053 0.000 1.260 230 G CA -0.139 44.933 45.100 -0.046 0.000 1.055 230 G HN 1.506 nan 8.290 nan 0.000 0.484 231 G N -1.756 106.989 108.800 -0.091 0.000 2.441 231 G HA2 0.749 4.709 3.960 -0.000 0.000 0.222 231 G HA3 0.749 4.709 3.960 -0.000 0.000 0.222 231 G C -0.493 174.326 174.900 -0.135 0.000 1.254 231 G CA 1.358 46.398 45.100 -0.100 0.000 0.959 231 G HN 2.756 nan 8.290 nan 0.000 0.474 232 A N -1.086 121.661 122.820 -0.122 0.000 2.612 232 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 232 A C -1.640 175.879 177.584 -0.108 0.000 1.075 232 A CA -0.496 51.465 52.037 -0.126 0.000 0.680 232 A CB 1.532 20.438 19.000 -0.156 0.000 1.279 232 A HN 1.202 nan 8.150 nan 0.000 0.411 233 I N 1.459 121.968 120.570 -0.100 0.000 2.582 233 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 233 I C -0.691 175.365 176.117 -0.101 0.000 1.066 233 I CA -0.406 60.838 61.300 -0.094 0.000 1.053 233 I CB 1.480 39.429 38.000 -0.086 0.000 1.241 233 I HN 0.743 nan 8.210 nan 0.000 0.421 234 L N 4.312 125.472 121.223 -0.104 0.000 2.350 234 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 234 L C -0.784 176.031 176.870 -0.092 0.000 1.015 234 L CA -1.188 53.581 54.840 -0.119 0.000 0.821 234 L CB 2.042 44.010 42.059 -0.152 0.000 1.370 234 L HN 0.058 nan 8.230 nan 0.000 0.416 235 V N 3.089 122.952 119.914 -0.085 0.000 2.350 235 V HA 0.449 4.569 4.120 -0.000 0.000 0.276 235 V C 0.120 176.183 176.094 -0.052 0.000 1.028 235 V CA -0.234 62.027 62.300 -0.064 0.000 0.860 235 V CB 1.337 33.127 31.823 -0.055 0.000 0.990 235 V HN 0.468 nan 8.190 nan 0.000 0.453 236 L N 5.618 126.815 121.223 -0.043 0.000 2.334 236 L HA 0.842 5.182 4.340 -0.000 0.000 0.273 236 L C -0.132 176.723 176.870 -0.024 0.000 1.013 236 L CA -0.514 54.308 54.840 -0.031 0.000 0.816 236 L CB 1.927 43.972 42.059 -0.023 0.000 1.278 236 L HN 0.805 nan 8.230 nan 0.000 0.431 237 E N 0.136 120.324 120.200 -0.021 0.000 2.401 237 E HA 0.183 4.533 4.350 -0.000 0.000 0.280 237 E C -1.732 174.861 176.600 -0.011 0.000 1.039 237 E CA -0.920 55.470 56.400 -0.018 0.000 0.814 237 E CB 1.867 31.551 29.700 -0.026 0.000 1.275 237 E HN 0.491 nan 8.360 nan 0.000 0.448 238 D N 1.081 121.476 120.400 -0.007 0.000 2.493 238 D HA -0.022 4.618 4.640 -0.000 0.000 0.240 238 D C 0.528 176.826 176.300 -0.003 0.000 1.142 238 D CA 0.519 54.519 54.000 -0.002 0.000 0.872 238 D CB 1.586 42.385 40.800 -0.001 0.000 1.173 238 D HN 0.449 nan 8.370 nan 0.000 0.467 239 S N 3.018 118.725 115.700 0.011 0.000 2.359 239 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 239 S C 1.868 176.470 174.600 0.004 0.000 1.039 239 S CA 1.684 59.898 58.200 0.023 0.000 1.042 239 S CB -0.191 63.036 63.200 0.046 0.000 0.915 239 S HN 0.691 nan 8.310 nan 0.000 0.439 240 A N 1.320 124.143 122.820 0.003 0.000 1.851 240 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 240 A C 2.408 179.979 177.584 -0.021 0.000 1.195 240 A CA 2.106 54.140 52.037 -0.005 0.000 0.622 240 A CB -1.424 17.578 19.000 0.002 0.000 0.831 240 A HN 0.652 nan 8.150 nan 0.000 0.444 241 A N -0.311 122.498 122.820 -0.018 0.000 1.948 241 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 241 A C 2.484 180.040 177.584 -0.047 0.000 1.177 241 A CA 2.370 54.392 52.037 -0.025 0.000 0.636 241 A CB -1.028 17.962 19.000 -0.015 0.000 0.815 241 A HN 1.121 nan 8.150 nan 0.000 0.449 242 A N -0.577 122.209 122.820 -0.057 0.000 1.858 242 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 242 A C 2.027 179.510 177.584 -0.168 0.000 1.190 242 A CA 1.637 53.618 52.037 -0.092 0.000 0.617 242 A CB -0.578 18.372 19.000 -0.083 0.000 0.827 242 A HN 0.574 nan 8.150 nan 0.000 0.443 243 E N -0.515 119.573 120.200 -0.187 0.000 2.110 243 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 243 E C 2.291 178.735 176.600 -0.260 0.000 0.988 243 E CA 0.940 57.125 56.400 -0.358 0.000 0.804 243 E CB -0.230 29.362 29.700 -0.181 0.000 0.745 243 E HN 0.581 nan 8.360 nan 0.000 0.458 244 A N 1.236 123.990 122.820 -0.111 0.000 1.972 244 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 244 A C 2.065 179.622 177.584 -0.044 0.000 1.169 244 A CA 1.386 53.394 52.037 -0.047 0.000 0.635 244 A CB -0.412 18.574 19.000 -0.023 0.000 0.810 244 A HN 0.088 nan 8.150 nan 0.000 0.446 245 R N -1.082 119.376 120.500 -0.070 0.000 2.235 245 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 245 R C 1.275 177.553 176.300 -0.037 0.000 1.059 245 R CA 1.121 57.193 56.100 -0.046 0.000 0.997 245 R CB -0.221 30.048 30.300 -0.052 0.000 0.884 245 R HN 0.737 nan 8.270 nan 0.000 0.462 246 G N 0.451 109.200 108.800 -0.086 0.000 2.179 246 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 246 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 246 G C -0.164 174.739 174.900 0.005 0.000 0.990 246 G CA 0.091 45.209 45.100 0.031 0.000 0.646 246 G HN 0.334 nan 8.290 nan 0.000 0.517 247 R N 0.684 121.084 120.500 -0.165 0.000 2.287 247 R HA 0.647 4.987 4.340 -0.000 0.000 0.327 247 R C 0.705 176.874 176.300 -0.217 0.000 1.109 247 R CA -0.408 55.627 56.100 -0.109 0.000 1.013 247 R CB -0.439 29.800 30.300 -0.102 0.000 1.126 247 R HN 0.434 nan 8.270 nan 0.000 0.503 248 H N -0.220 118.843 119.070 -0.011 0.000 2.586 248 H HA 0.252 4.808 4.556 -0.000 0.000 0.273 248 H C -0.614 174.731 175.328 0.029 0.000 0.997 248 H CA -0.160 55.919 56.048 0.053 0.000 1.177 248 H CB 0.389 30.198 29.762 0.079 0.000 1.471 248 H HN 0.475 nan 8.280 nan 0.000 0.538 249 D N 0.517 120.893 120.400 -0.040 0.000 2.278 249 D HA 0.642 5.282 4.640 -0.000 0.000 0.245 249 D C -0.593 175.386 176.300 -0.536 0.000 1.052 249 D CA -0.585 53.276 54.000 -0.231 0.000 0.834 249 D CB 1.134 41.863 40.800 -0.118 0.000 1.194 249 D HN 0.266 nan 8.370 nan 0.000 0.481 250 A N 2.701 124.933 122.820 -0.981 0.000 2.567 250 A HA 0.454 4.774 4.320 -0.000 0.000 0.289 250 A C -0.833 176.386 177.584 -0.608 0.000 1.177 250 A CA -0.588 50.981 52.037 -0.779 0.000 0.694 250 A CB 0.424 18.906 19.000 -0.863 0.000 1.292 250 A HN 0.626 nan 8.150 nan 0.000 0.425 251 Y N -0.024 120.108 120.300 -0.281 0.000 2.436 251 Y HA 0.443 4.992 4.550 -0.000 0.000 0.288 251 Y C 1.601 177.470 175.900 -0.052 0.000 1.112 251 Y CA 1.180 59.193 58.100 -0.145 0.000 1.220 251 Y CB 0.544 38.921 38.460 -0.138 0.000 1.073 251 Y HN 1.112 nan 8.280 nan 0.000 0.552 252 G N -0.550 108.318 108.800 0.112 0.000 2.317 252 G HA2 0.201 4.161 3.960 -0.000 0.000 0.293 252 G HA3 0.201 4.161 3.960 -0.000 0.000 0.293 252 G C -1.915 173.057 174.900 0.120 0.000 1.287 252 G CA -0.933 44.258 45.100 0.153 0.000 0.850 252 G HN -0.104 nan 8.290 nan 0.000 0.515 253 E N -0.425 119.845 120.200 0.116 0.000 2.195 253 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 253 E C -0.845 175.784 176.600 0.049 0.000 0.923 253 E CA -0.817 55.635 56.400 0.086 0.000 0.790 253 E CB 1.880 31.639 29.700 0.099 0.000 1.155 253 E HN 0.424 nan 8.360 nan 0.000 0.402 254 L N 4.754 125.996 121.223 0.032 0.000 2.328 254 L HA 0.297 4.637 4.340 -0.000 0.000 0.280 254 L C 0.774 177.660 176.870 0.027 0.000 1.111 254 L CA -0.045 54.807 54.840 0.020 0.000 0.909 254 L CB 0.440 42.504 42.059 0.009 0.000 1.277 254 L HN 0.847 nan 8.230 nan 0.000 0.433 255 A N 3.779 126.618 122.820 0.032 0.000 1.873 255 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 255 A C 0.995 178.597 177.584 0.030 0.000 1.186 255 A CA 1.187 53.244 52.037 0.033 0.000 0.616 255 A CB -0.211 18.812 19.000 0.039 0.000 0.823 255 A HN 0.688 nan 8.150 nan 0.000 0.442 256 G N -3.230 105.590 108.800 0.032 0.000 2.692 256 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 256 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 256 G C -1.345 173.575 174.900 0.033 0.000 1.423 256 G CA -0.077 45.042 45.100 0.031 0.000 0.843 256 G HN 0.509 nan 8.290 nan 0.000 0.486 257 C N -0.573 118.746 119.300 0.031 0.000 3.086 257 C HA 1.012 5.472 4.460 -0.000 0.000 0.311 257 C C 0.045 175.057 174.990 0.037 0.000 1.260 257 C CA -0.223 58.815 59.018 0.034 0.000 1.426 257 C CB 1.156 28.913 27.740 0.029 0.000 1.826 257 C HN 1.573 nan 8.230 nan 0.000 0.474 258 A N 1.188 124.035 122.820 0.046 0.000 2.582 258 A HA 0.842 5.162 4.320 -0.000 0.000 0.297 258 A C -1.070 176.554 177.584 0.066 0.000 1.059 258 A CA -0.216 51.851 52.037 0.050 0.000 0.705 258 A CB 1.207 20.234 19.000 0.046 0.000 1.279 258 A HN 0.836 nan 8.150 nan 0.000 0.404 259 S N 0.624 116.368 115.700 0.075 0.000 2.557 259 S HA 0.873 5.343 4.470 -0.000 0.000 0.291 259 S C -0.096 174.571 174.600 0.112 0.000 1.116 259 S CA 0.014 58.279 58.200 0.107 0.000 0.992 259 S CB 1.808 65.081 63.200 0.122 0.000 1.028 259 S HN 1.479 nan 8.310 nan 0.000 0.484 260 T N -0.354 114.281 114.554 0.134 0.000 2.864 260 T HA 0.836 5.186 4.350 -0.000 0.000 0.289 260 T C -1.382 173.440 174.700 0.202 0.000 1.082 260 T CA -0.754 61.423 62.100 0.129 0.000 1.009 260 T CB 1.406 70.319 68.868 0.075 0.000 1.234 260 T HN 0.356 nan 8.240 nan 0.000 0.526 261 F N 0.955 120.886 119.950 -0.032 0.000 2.561 261 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 261 F C -0.895 174.856 175.800 -0.080 0.000 1.126 261 F CA -1.106 56.832 58.000 -0.103 0.000 0.918 261 F CB 1.598 40.495 39.000 -0.172 0.000 1.199 261 F HN 0.597 nan 8.300 nan 0.000 0.444 262 D N 6.600 126.575 120.400 -0.709 0.000 2.382 262 D HA 0.186 4.826 4.640 -0.000 0.000 0.240 262 D C -2.206 173.842 176.300 -0.420 0.000 1.146 262 D CA -0.655 53.067 54.000 -0.464 0.000 0.897 262 D CB 0.467 41.022 40.800 -0.408 0.000 1.197 262 D HN 0.251 nan 8.370 nan 0.000 0.432 263 P HA 0.138 nan 4.420 nan 0.000 0.272 263 P C -0.698 176.544 177.300 -0.098 0.000 1.223 263 P CA -0.437 62.607 63.100 -0.094 0.000 0.784 263 P CB 0.504 32.174 31.700 -0.051 0.000 0.923 264 A N 4.067 126.868 122.820 -0.031 0.000 2.583 264 A HA 0.135 4.455 4.320 -0.000 0.000 0.231 264 A C -1.905 175.673 177.584 -0.009 0.000 1.065 264 A CA -0.478 51.553 52.037 -0.009 0.000 0.760 264 A CB -1.824 17.181 19.000 0.008 0.000 1.001 264 A HN 0.433 nan 8.150 nan 0.000 0.509 265 P HA 0.326 nan 4.420 nan 0.000 0.268 265 P C 1.034 178.347 177.300 0.021 0.000 1.204 265 P CA 1.654 64.776 63.100 0.037 0.000 0.768 265 P CB 0.771 32.525 31.700 0.091 0.000 0.842 266 G N 2.377 111.186 108.800 0.016 0.000 2.234 266 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.235 266 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.235 266 G C 1.331 176.233 174.900 0.004 0.000 0.997 266 G CA 0.483 45.589 45.100 0.011 0.000 0.623 266 G HN 0.577 nan 8.290 nan 0.000 0.514 267 S N 0.457 116.157 115.700 -0.001 0.000 2.447 267 S HA 0.293 4.763 4.470 -0.000 0.000 0.233 267 S C 2.754 177.351 174.600 -0.006 0.000 1.006 267 S CA 1.805 60.002 58.200 -0.005 0.000 0.957 267 S CB -0.376 62.818 63.200 -0.010 0.000 0.773 267 S HN 2.486 nan 8.310 nan 0.000 0.507 268 G N 1.728 110.524 108.800 -0.006 0.000 2.353 268 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.258 268 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.258 268 G C 0.342 175.236 174.900 -0.010 0.000 1.013 268 G CA 0.461 45.558 45.100 -0.006 0.000 0.622 268 G HN 0.691 nan 8.290 nan 0.000 0.535 269 R N 1.801 122.293 120.500 -0.013 0.000 2.756 269 R HA 0.367 4.707 4.340 -0.000 0.000 0.264 269 R C -1.630 174.657 176.300 -0.023 0.000 1.026 269 R CA -0.293 55.797 56.100 -0.016 0.000 1.121 269 R CB -0.140 30.149 30.300 -0.018 0.000 0.999 269 R HN 0.329 nan 8.270 nan 0.000 0.449 270 P HA 0.043 nan 4.420 nan 0.000 0.272 270 P C -0.744 176.534 177.300 -0.037 0.000 1.223 270 P CA -0.226 62.860 63.100 -0.024 0.000 0.784 270 P CB 0.709 32.398 31.700 -0.017 0.000 0.923 271 A N 1.569 124.365 122.820 -0.040 0.000 2.386 271 A HA 0.417 4.737 4.320 -0.000 0.000 0.246 271 A C 1.474 179.030 177.584 -0.046 0.000 1.089 271 A CA 0.249 52.252 52.037 -0.058 0.000 0.790 271 A CB -0.712 18.258 19.000 -0.049 0.000 1.042 271 A HN 0.659 nan 8.150 nan 0.000 0.497 272 G N -0.563 108.204 108.800 -0.055 0.000 3.337 272 G HA2 0.298 4.258 3.960 -0.000 0.000 0.246 272 G HA3 0.298 4.258 3.960 -0.000 0.000 0.246 272 G C 0.872 175.770 174.900 -0.003 0.000 1.131 272 G CA 0.476 45.560 45.100 -0.026 0.000 0.773 272 G HN 0.609 nan 8.290 nan 0.000 0.544 273 L N 0.528 121.750 121.223 -0.002 0.000 2.056 273 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 273 L C 2.434 179.317 176.870 0.021 0.000 1.078 273 L CA 2.277 57.130 54.840 0.021 0.000 0.749 273 L CB -0.303 41.771 42.059 0.025 0.000 0.901 273 L HN 0.385 nan 8.230 nan 0.000 0.433 274 E N -0.417 119.786 120.200 0.004 0.000 2.058 274 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 274 E C 2.440 179.030 176.600 -0.016 0.000 0.997 274 E CA 1.395 57.787 56.400 -0.013 0.000 0.801 274 E CB -0.202 29.483 29.700 -0.026 0.000 0.746 274 E HN 0.489 nan 8.360 nan 0.000 0.450 275 R N 0.161 120.656 120.500 -0.008 0.000 2.083 275 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 275 R C 2.273 178.579 176.300 0.010 0.000 1.137 275 R CA 1.581 57.679 56.100 -0.003 0.000 0.951 275 R CB -0.392 29.910 30.300 0.002 0.000 0.851 275 R HN 0.227 nan 8.270 nan 0.000 0.434 276 A N 1.041 123.876 122.820 0.025 0.000 1.883 276 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 276 A C 2.181 179.790 177.584 0.042 0.000 1.186 276 A CA 1.728 53.790 52.037 0.042 0.000 0.624 276 A CB -0.596 18.439 19.000 0.059 0.000 0.822 276 A HN 0.401 nan 8.150 nan 0.000 0.444 277 I N -0.884 119.710 120.570 0.040 0.000 2.127 277 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 277 I C 2.773 178.901 176.117 0.019 0.000 1.075 277 I CA 1.776 63.106 61.300 0.050 0.000 1.334 277 I CB -0.377 37.649 38.000 0.043 0.000 1.040 277 I HN 0.288 nan 8.210 nan 0.000 0.405 278 R N -0.038 120.450 120.500 -0.021 0.000 2.120 278 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 278 R C 2.171 178.468 176.300 -0.004 0.000 1.123 278 R CA 0.973 57.053 56.100 -0.033 0.000 0.975 278 R CB -0.289 29.980 30.300 -0.051 0.000 0.866 278 R HN 0.217 nan 8.270 nan 0.000 0.446 279 L N 0.380 121.608 121.223 0.009 0.000 2.027 279 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 279 L C 2.395 179.280 176.870 0.025 0.000 1.074 279 L CA 1.814 56.663 54.840 0.016 0.000 0.745 279 L CB -0.974 41.098 42.059 0.022 0.000 0.898 279 L HN 0.134 nan 8.230 nan 0.000 0.433 280 A N -0.942 121.900 122.820 0.036 0.000 1.902 280 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 280 A C 2.308 179.921 177.584 0.048 0.000 1.181 280 A CA 1.564 53.629 52.037 0.046 0.000 0.623 280 A CB -0.726 18.311 19.000 0.062 0.000 0.818 280 A HN 0.399 nan 8.150 nan 0.000 0.443 281 L N -0.321 120.932 121.223 0.050 0.000 2.083 281 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 281 L C 2.316 179.207 176.870 0.035 0.000 1.083 281 L CA 1.074 55.947 54.840 0.054 0.000 0.752 281 L CB -0.594 41.495 42.059 0.050 0.000 0.899 281 L HN 0.412 nan 8.230 nan 0.000 0.433 282 N N -0.057 118.657 118.700 0.022 0.000 2.142 282 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 282 N C 1.517 177.038 175.510 0.018 0.000 1.023 282 N CA 1.485 54.544 53.050 0.016 0.000 0.852 282 N CB -0.270 38.222 38.487 0.009 0.000 0.998 282 N HN 0.295 nan 8.380 nan 0.000 0.424 283 D N 0.789 121.201 120.400 0.020 0.000 2.149 283 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 283 D C 1.504 177.817 176.300 0.022 0.000 0.990 283 D CA 1.116 55.127 54.000 0.019 0.000 0.839 283 D CB -0.082 40.730 40.800 0.021 0.000 0.948 283 D HN 0.231 nan 8.370 nan 0.000 0.460 284 A N -0.831 122.007 122.820 0.029 0.000 2.169 284 A HA 0.390 4.709 4.320 -0.000 0.000 0.212 284 A C 1.811 179.413 177.584 0.029 0.000 1.153 284 A CA 1.080 53.136 52.037 0.032 0.000 0.756 284 A CB -0.532 18.494 19.000 0.043 0.000 0.813 284 A HN 0.487 nan 8.150 nan 0.000 0.471 285 G N -0.827 107.988 108.800 0.026 0.000 2.221 285 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.265 285 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.265 285 G C 0.299 175.216 174.900 0.028 0.000 1.041 285 G CA 0.838 45.951 45.100 0.022 0.000 0.807 285 G HN 1.344 nan 8.290 nan 0.000 0.502 286 T N -0.958 113.617 114.554 0.036 0.000 2.876 286 T HA 0.737 5.087 4.350 -0.000 0.000 0.289 286 T C 0.743 175.475 174.700 0.053 0.000 1.014 286 T CA 0.786 62.914 62.100 0.047 0.000 0.986 286 T CB 1.528 70.432 68.868 0.059 0.000 1.021 286 T HN 1.284 nan 8.240 nan 0.000 0.458 287 G N 3.690 112.523 108.800 0.054 0.000 2.502 287 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 287 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 287 G C -1.742 173.217 174.900 0.099 0.000 1.190 287 G CA -1.588 43.543 45.100 0.052 0.000 0.933 287 G HN 0.548 nan 8.290 nan 0.000 0.503 288 P HA -0.122 nan 4.420 nan 0.000 0.216 288 P C 1.376 178.864 177.300 0.312 0.000 1.153 288 P CA 1.435 64.642 63.100 0.178 0.000 0.858 288 P CB 0.205 31.859 31.700 -0.076 0.000 0.789 289 E N -0.625 119.673 120.200 0.164 0.000 2.209 289 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 289 E C 1.510 178.174 176.600 0.106 0.000 0.993 289 E CA 1.207 57.683 56.400 0.127 0.000 0.819 289 E CB -0.962 28.782 29.700 0.074 0.000 0.745 289 E HN 0.350 nan 8.360 nan 0.000 0.477 290 D N 0.408 120.872 120.400 0.107 0.000 2.224 290 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 290 D C 0.207 176.550 176.300 0.072 0.000 0.965 290 D CA 0.405 54.452 54.000 0.078 0.000 0.852 290 D CB -0.022 40.821 40.800 0.072 0.000 0.947 290 D HN 0.030 nan 8.370 nan 0.000 0.494 291 V N 2.538 122.513 119.914 0.102 0.000 2.529 291 V HA -0.034 4.086 4.120 -0.000 0.000 0.292 291 V C 1.059 177.115 176.094 -0.063 0.000 1.028 291 V CA 0.403 62.713 62.300 0.016 0.000 1.074 291 V CB 1.165 32.960 31.823 -0.047 0.000 0.958 291 V HN -0.000 nan 8.190 nan 0.000 0.481 292 D N 2.510 122.883 120.400 -0.045 0.000 2.392 292 D HA 0.196 4.836 4.640 -0.000 0.000 0.206 292 D C 0.140 176.399 176.300 -0.069 0.000 1.046 292 D CA 0.732 54.707 54.000 -0.042 0.000 0.865 292 D CB 1.519 42.322 40.800 0.005 0.000 0.969 292 D HN 0.361 nan 8.370 nan 0.000 0.509 293 V N 0.542 120.412 119.914 -0.074 0.000 3.023 293 V HA 0.282 4.401 4.120 -0.000 0.000 0.294 293 V C -1.857 174.209 176.094 -0.048 0.000 1.324 293 V CA -0.700 61.558 62.300 -0.071 0.000 0.979 293 V CB 2.403 34.250 31.823 0.039 0.000 1.093 293 V HN -0.253 nan 8.190 nan 0.000 0.434 294 V N 6.948 126.781 119.914 -0.135 0.000 2.378 294 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 294 V C -0.596 175.482 176.094 -0.027 0.000 1.016 294 V CA -0.340 61.925 62.300 -0.058 0.000 0.840 294 V CB 1.409 33.130 31.823 -0.171 0.000 0.994 294 V HN 0.715 nan 8.190 nan 0.000 0.431 295 F N 4.128 124.080 119.950 0.002 0.000 2.423 295 F HA 0.582 5.109 4.527 -0.000 0.000 0.356 295 F C 1.034 176.870 175.800 0.061 0.000 1.170 295 F CA -0.320 57.704 58.000 0.039 0.000 1.163 295 F CB 0.630 39.661 39.000 0.052 0.000 1.318 295 F HN 0.580 nan 8.300 nan 0.000 0.569 296 A N 2.426 125.333 122.820 0.145 0.000 2.425 296 A HA 0.069 4.389 4.320 -0.000 0.000 0.242 296 A C 1.490 179.180 177.584 0.177 0.000 1.077 296 A CA -0.100 52.050 52.037 0.189 0.000 0.781 296 A CB 0.153 19.328 19.000 0.290 0.000 1.020 296 A HN 0.756 nan 8.150 nan 0.000 0.494 297 D N 1.115 121.598 120.400 0.138 0.000 2.149 297 D HA 0.051 4.691 4.640 -0.000 0.000 0.198 297 D C 1.182 177.494 176.300 0.020 0.000 0.990 297 D CA 2.033 56.074 54.000 0.068 0.000 0.839 297 D CB -0.228 40.591 40.800 0.033 0.000 0.948 297 D HN 1.417 nan 8.370 nan 0.000 0.460 298 G N -0.580 108.197 108.800 -0.039 0.000 2.370 298 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.295 298 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.295 298 G C 0.932 175.731 174.900 -0.170 0.000 1.045 298 G CA 0.621 45.577 45.100 -0.240 0.000 1.199 298 G HN 0.604 nan 8.290 nan 0.000 0.513 299 A N 0.180 122.861 122.820 -0.231 0.000 1.978 299 A HA 0.388 4.708 4.320 -0.000 0.000 0.220 299 A C 3.091 180.692 177.584 0.029 0.000 1.170 299 A CA 2.332 54.299 52.037 -0.118 0.000 0.636 299 A CB -0.528 18.385 19.000 -0.145 0.000 0.810 299 A HN 2.742 nan 8.150 nan 0.000 0.448 300 G N -2.694 106.068 108.800 -0.064 0.000 2.184 300 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 300 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 300 G C 0.207 175.139 174.900 0.053 0.000 0.975 300 G CA 0.383 45.534 45.100 0.085 0.000 0.642 300 G HN 1.032 nan 8.290 nan 0.000 0.536 301 V N 1.177 121.087 119.914 -0.006 0.000 2.370 301 V HA 0.351 4.471 4.120 -0.000 0.000 0.283 301 V C -0.341 175.737 176.094 -0.026 0.000 1.023 301 V CA -0.904 61.396 62.300 0.001 0.000 0.857 301 V CB 1.806 33.628 31.823 -0.001 0.000 0.985 301 V HN 0.019 nan 8.190 nan 0.000 0.443 302 P HA -0.266 nan 4.420 nan 0.000 0.216 302 P C 1.604 178.933 177.300 0.048 0.000 1.167 302 P CA 1.580 64.724 63.100 0.073 0.000 0.933 302 P CB 0.351 32.105 31.700 0.089 0.000 0.793 303 E N -0.667 119.549 120.200 0.027 0.000 2.160 303 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 303 E C 1.837 178.424 176.600 -0.022 0.000 0.991 303 E CA 0.962 57.371 56.400 0.015 0.000 0.810 303 E CB -0.467 29.236 29.700 0.005 0.000 0.742 303 E HN 0.178 nan 8.360 nan 0.000 0.466 304 L N 0.508 121.698 121.223 -0.055 0.000 2.209 304 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 304 L C 1.979 178.768 176.870 -0.135 0.000 1.094 304 L CA 0.472 55.262 54.840 -0.084 0.000 0.790 304 L CB -0.185 41.819 42.059 -0.092 0.000 0.932 304 L HN 0.063 nan 8.230 nan 0.000 0.447 305 D N 0.661 120.930 120.400 -0.219 0.000 2.117 305 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 305 D C 2.257 178.364 176.300 -0.322 0.000 0.982 305 D CA 1.478 55.235 54.000 -0.403 0.000 0.828 305 D CB 0.065 40.513 40.800 -0.586 0.000 0.967 305 D HN 0.256 nan 8.370 nan 0.000 0.464 306 A N 1.243 123.892 122.820 -0.284 0.000 1.902 306 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 306 A C 2.327 179.893 177.584 -0.030 0.000 1.181 306 A CA 2.279 54.242 52.037 -0.124 0.000 0.623 306 A CB -0.702 18.380 19.000 0.137 0.000 0.818 306 A HN 0.237 nan 8.150 nan 0.000 0.443 307 A N -0.281 122.524 122.820 -0.024 0.000 1.877 307 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 307 A C 2.055 179.645 177.584 0.011 0.000 1.186 307 A CA 1.914 53.949 52.037 -0.004 0.000 0.620 307 A CB -0.605 18.385 19.000 -0.016 0.000 0.822 307 A HN 0.687 nan 8.150 nan 0.000 0.443 308 E N -0.161 120.053 120.200 0.023 0.000 2.077 308 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 308 E C 2.070 178.724 176.600 0.090 0.000 0.989 308 E CA 1.111 57.562 56.400 0.084 0.000 0.800 308 E CB -0.291 29.500 29.700 0.152 0.000 0.746 308 E HN 0.514 nan 8.360 nan 0.000 0.452 309 A N 1.075 123.937 122.820 0.071 0.000 1.972 309 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 309 A C 2.184 179.774 177.584 0.011 0.000 1.169 309 A CA 1.556 53.571 52.037 -0.036 0.000 0.635 309 A CB -0.503 18.428 19.000 -0.115 0.000 0.810 309 A HN 0.220 nan 8.150 nan 0.000 0.446 310 R N -0.601 119.917 120.500 0.030 0.000 2.073 310 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 310 R C 2.312 178.628 176.300 0.027 0.000 1.120 310 R CA 1.287 57.408 56.100 0.036 0.000 0.967 310 R CB -0.347 29.975 30.300 0.037 0.000 0.862 310 R HN 0.442 nan 8.270 nan 0.000 0.436 311 A N 0.806 123.644 122.820 0.029 0.000 1.898 311 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 311 A C 2.109 179.716 177.584 0.038 0.000 1.181 311 A CA 1.253 53.304 52.037 0.023 0.000 0.620 311 A CB -0.479 18.539 19.000 0.030 0.000 0.819 311 A HN 0.324 nan 8.150 nan 0.000 0.442 312 I N -0.212 120.407 120.570 0.081 0.000 2.226 312 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 312 I C 2.706 178.920 176.117 0.160 0.000 1.100 312 I CA 1.182 62.588 61.300 0.175 0.000 1.374 312 I CB -0.703 37.379 38.000 0.137 0.000 1.057 312 I HN 0.399 nan 8.210 nan 0.000 0.413 313 G N 0.763 109.610 108.800 0.079 0.000 2.440 313 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 313 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 313 G C 1.798 176.713 174.900 0.025 0.000 1.154 313 G CA 0.453 45.590 45.100 0.061 0.000 0.767 313 G HN 0.319 nan 8.290 nan 0.000 0.552 314 R N -0.413 120.084 120.500 -0.006 0.000 2.148 314 R HA 0.030 4.370 4.340 -0.000 0.000 0.227 314 R C 2.472 178.705 176.300 -0.111 0.000 1.103 314 R CA 0.930 57.005 56.100 -0.042 0.000 0.983 314 R CB -0.186 30.093 30.300 -0.037 0.000 0.874 314 R HN 0.353 nan 8.270 nan 0.000 0.451 315 V N -0.614 119.180 119.914 -0.201 0.000 2.426 315 V HA -0.060 4.060 4.120 -0.000 0.000 0.242 315 V C 1.157 176.899 176.094 -0.587 0.000 1.036 315 V CA 1.412 63.423 62.300 -0.482 0.000 1.044 315 V CB -0.138 31.204 31.823 -0.801 0.000 0.688 315 V HN 0.146 nan 8.190 nan 0.000 0.462 316 F N 0.466 120.414 119.950 -0.003 0.000 2.678 316 F HA 0.631 5.158 4.527 -0.000 0.000 0.305 316 F C 1.235 177.029 175.800 -0.008 0.000 1.090 316 F CA 0.207 58.204 58.000 -0.005 0.000 1.272 316 F CB -0.108 38.888 39.000 -0.007 0.000 1.060 316 F HN 0.231 nan 8.300 nan 0.000 0.576 317 G N 1.333 110.194 108.800 0.101 0.000 2.705 317 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 317 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 317 G C -0.479 174.463 174.900 0.070 0.000 1.285 317 G CA -1.250 43.889 45.100 0.065 0.000 0.800 317 G HN 0.246 nan 8.290 nan 0.000 0.611 318 R N 0.955 121.480 120.500 0.041 0.000 2.537 318 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 318 R C 0.958 177.270 176.300 0.019 0.000 1.058 318 R CA 0.701 56.818 56.100 0.029 0.000 1.057 318 R CB 0.164 30.477 30.300 0.023 0.000 0.973 318 R HN 0.769 nan 8.270 nan 0.000 0.438 319 E N 0.240 120.441 120.200 0.002 0.000 2.971 319 E HA -0.237 4.113 4.350 -0.000 0.000 0.271 319 E C 1.014 177.610 176.600 -0.006 0.000 1.053 319 E CA 1.113 57.503 56.400 -0.017 0.000 0.817 319 E CB -1.316 28.375 29.700 -0.015 0.000 1.410 319 E HN 0.958 nan 8.360 nan 0.000 0.445 320 G N -0.344 108.471 108.800 0.025 0.000 2.744 320 G HA2 0.210 4.170 3.960 -0.000 0.000 0.211 320 G HA3 0.210 4.170 3.960 -0.000 0.000 0.211 320 G C 0.232 175.141 174.900 0.016 0.000 1.143 320 G CA 0.694 45.824 45.100 0.050 0.000 0.788 320 G HN 0.312 nan 8.290 nan 0.000 0.534 321 V N -0.519 119.362 119.914 -0.055 0.000 3.023 321 V HA 0.471 4.590 4.120 -0.000 0.000 0.294 321 V C -2.689 173.306 176.094 -0.165 0.000 1.324 321 V CA -1.842 60.366 62.300 -0.154 0.000 0.979 321 V CB 2.758 34.353 31.823 -0.380 0.000 1.093 321 V HN -0.060 nan 8.190 nan 0.000 0.434 322 P HA 0.264 nan 4.420 nan 0.000 0.265 322 P C -1.219 175.961 177.300 -0.200 0.000 1.193 322 P CA 0.285 63.294 63.100 -0.150 0.000 0.765 322 P CB 0.658 32.285 31.700 -0.121 0.000 0.823 323 V N 3.034 122.823 119.914 -0.208 0.000 2.680 323 V HA 0.711 4.831 4.120 -0.000 0.000 0.309 323 V C 0.143 176.085 176.094 -0.255 0.000 1.052 323 V CA -0.256 61.898 62.300 -0.243 0.000 0.908 323 V CB 2.265 33.921 31.823 -0.279 0.000 1.001 323 V HN 0.542 nan 8.190 nan 0.000 0.431 324 T N 2.464 116.829 114.554 -0.314 0.000 2.894 324 T HA 0.652 5.002 4.350 -0.000 0.000 0.309 324 T C -1.692 172.867 174.700 -0.234 0.000 1.208 324 T CA -0.274 61.636 62.100 -0.317 0.000 1.016 324 T CB 1.816 70.395 68.868 -0.481 0.000 1.192 324 T HN 0.396 nan 8.240 nan 0.000 0.491 325 V N 6.065 125.913 119.914 -0.110 0.000 2.467 325 V HA 0.309 4.429 4.120 -0.000 0.000 0.260 325 V C -2.062 174.027 176.094 -0.008 0.000 0.963 325 V CA -1.218 61.072 62.300 -0.016 0.000 0.856 325 V CB 1.140 32.971 31.823 0.013 0.000 1.087 325 V HN 0.666 nan 8.190 nan 0.000 0.467 326 P HA -0.134 nan 4.420 nan 0.000 0.222 326 P C 1.566 178.949 177.300 0.138 0.000 1.147 326 P CA 0.879 64.041 63.100 0.104 0.000 0.790 326 P CB 0.127 31.963 31.700 0.227 0.000 0.780 327 K N -0.327 120.172 120.400 0.164 0.000 2.520 327 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 327 K C 1.284 178.011 176.600 0.211 0.000 1.043 327 K CA 1.685 58.098 56.287 0.209 0.000 0.944 327 K CB -1.353 31.280 32.500 0.222 0.000 0.770 327 K HN 0.189 nan 8.250 nan 0.000 0.480 328 T N -1.201 113.363 114.554 0.017 0.000 2.929 328 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 328 T C 1.961 176.730 174.700 0.116 0.000 1.085 328 T CA 1.471 63.523 62.100 -0.081 0.000 1.125 328 T CB -0.605 68.152 68.868 -0.185 0.000 0.874 328 T HN 0.488 nan 8.240 nan 0.000 0.494 329 T N -0.564 114.078 114.554 0.148 0.000 3.081 329 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 329 T C 1.891 176.733 174.700 0.237 0.000 1.113 329 T CA 0.897 63.115 62.100 0.197 0.000 1.082 329 T CB -0.291 68.655 68.868 0.130 0.000 0.939 329 T HN 0.616 nan 8.240 nan 0.000 0.506 330 T N -2.633 112.067 114.554 0.243 0.000 2.964 330 T HA 0.563 4.913 4.350 -0.000 0.000 0.250 330 T C 1.211 176.014 174.700 0.171 0.000 0.982 330 T CA 0.478 62.709 62.100 0.219 0.000 0.959 330 T CB 0.182 69.184 68.868 0.224 0.000 1.141 330 T HN 1.155 nan 8.240 nan 0.000 0.494 331 G N 1.591 110.522 108.800 0.219 0.000 2.655 331 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.680 331 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.680 331 G C -1.132 173.752 174.900 -0.026 0.000 1.302 331 G CA -1.043 44.092 45.100 0.058 0.000 0.872 331 G HN 0.587 nan 8.290 nan 0.000 0.540 332 R N -0.109 120.241 120.500 -0.251 0.000 2.234 332 R HA 0.405 4.745 4.340 -0.000 0.000 0.324 332 R C 0.932 176.956 176.300 -0.461 0.000 1.054 332 R CA -0.402 55.462 56.100 -0.393 0.000 0.912 332 R CB 0.474 30.314 30.300 -0.766 0.000 1.030 332 R HN 0.405 nan 8.270 nan 0.000 0.455 333 L N 4.079 125.126 121.223 -0.293 0.000 2.741 333 L HA 0.148 4.488 4.340 -0.000 0.000 0.237 333 L C -0.013 176.814 176.870 -0.072 0.000 1.178 333 L CA -0.185 54.564 54.840 -0.152 0.000 0.973 333 L CB -0.682 41.352 42.059 -0.041 0.000 1.255 333 L HN 0.715 nan 8.230 nan 0.000 0.498 334 Y N -0.388 119.861 120.300 -0.084 0.000 2.836 334 Y HA -0.522 4.028 4.550 -0.000 0.000 0.470 334 Y C 2.412 178.257 175.900 -0.091 0.000 1.156 334 Y CA 1.599 59.638 58.100 -0.103 0.000 2.676 334 Y CB -1.763 36.648 38.460 -0.083 0.000 1.184 334 Y HN 0.309 nan 8.280 nan 0.000 0.622 335 S N 0.809 116.582 115.700 0.122 0.000 2.507 335 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 335 S C 1.804 176.398 174.600 -0.011 0.000 0.988 335 S CA 1.099 59.307 58.200 0.013 0.000 0.944 335 S CB -0.602 62.590 63.200 -0.013 0.000 0.762 335 S HN 0.900 nan 8.310 nan 0.000 0.526 336 G N 0.589 109.390 108.800 0.002 0.000 2.662 336 G HA2 0.328 4.288 3.960 -0.000 0.000 0.212 336 G HA3 0.328 4.288 3.960 -0.000 0.000 0.212 336 G C 1.260 176.132 174.900 -0.046 0.000 1.141 336 G CA 0.247 45.328 45.100 -0.032 0.000 0.797 336 G HN 0.579 nan 8.290 nan 0.000 0.531 337 G N 1.211 109.982 108.800 -0.047 0.000 2.421 337 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 337 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 337 G C 1.732 176.618 174.900 -0.022 0.000 1.171 337 G CA 1.385 46.459 45.100 -0.043 0.000 0.775 337 G HN 0.482 nan 8.290 nan 0.000 0.543 338 G N 1.539 110.323 108.800 -0.027 0.000 2.433 338 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.216 338 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.216 338 G C 0.067 174.944 174.900 -0.038 0.000 1.186 338 G CA 1.226 46.314 45.100 -0.019 0.000 0.779 338 G HN 0.389 nan 8.290 nan 0.000 0.543 339 P HA -0.093 nan 4.420 nan 0.000 0.216 339 P C 1.998 179.240 177.300 -0.097 0.000 1.153 339 P CA 0.604 63.657 63.100 -0.079 0.000 0.858 339 P CB -0.062 31.588 31.700 -0.082 0.000 0.789 340 L N -0.468 120.702 121.223 -0.089 0.000 2.093 340 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 340 L C 1.552 178.404 176.870 -0.030 0.000 1.085 340 L CA 2.024 56.800 54.840 -0.106 0.000 0.755 340 L CB -1.347 40.641 42.059 -0.119 0.000 0.904 340 L HN -0.148 nan 8.230 nan 0.000 0.435 341 D N -1.125 119.274 120.400 -0.002 0.000 2.117 341 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 341 D C 2.351 178.544 176.300 -0.177 0.000 0.987 341 D CA 1.414 55.422 54.000 0.012 0.000 0.829 341 D CB -0.146 40.695 40.800 0.068 0.000 0.961 341 D HN 0.191 nan 8.370 nan 0.000 0.460 342 V N 0.228 120.051 119.914 -0.151 0.000 2.295 342 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 342 V C 2.555 178.521 176.094 -0.214 0.000 1.049 342 V CA 1.084 63.268 62.300 -0.193 0.000 1.024 342 V CB -0.408 31.337 31.823 -0.129 0.000 0.648 342 V HN 0.084 nan 8.190 nan 0.000 0.447 343 V N -0.057 119.753 119.914 -0.173 0.000 2.343 343 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 343 V C 2.561 178.590 176.094 -0.108 0.000 1.051 343 V CA 2.640 64.832 62.300 -0.181 0.000 1.036 343 V CB -1.036 30.685 31.823 -0.171 0.000 0.654 343 V HN 0.639 nan 8.190 nan 0.000 0.451 344 T N 0.364 114.922 114.554 0.007 0.000 2.788 344 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 344 T C 2.047 176.718 174.700 -0.049 0.000 1.044 344 T CA 1.545 63.762 62.100 0.195 0.000 1.139 344 T CB -0.407 68.703 68.868 0.404 0.000 0.867 344 T HN 0.571 nan 8.240 nan 0.000 0.454 345 A N 1.327 123.812 122.820 -0.559 0.000 1.873 345 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 345 A C 2.308 179.759 177.584 -0.221 0.000 1.186 345 A CA 1.093 52.679 52.037 -0.753 0.000 0.616 345 A CB -0.879 17.511 19.000 -1.017 0.000 0.823 345 A HN 0.456 nan 8.150 nan 0.000 0.442 346 L N -0.932 120.179 121.223 -0.186 0.000 2.079 346 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 346 L C 2.799 179.630 176.870 -0.065 0.000 1.081 346 L CA 1.135 55.929 54.840 -0.076 0.000 0.752 346 L CB -0.437 41.585 42.059 -0.061 0.000 0.896 346 L HN 0.360 nan 8.230 nan 0.000 0.433 347 M N -1.061 118.422 119.600 -0.194 0.000 2.229 347 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 347 M C 2.475 178.591 176.300 -0.307 0.000 1.063 347 M CA 1.393 56.404 55.300 -0.482 0.000 1.114 347 M CB -0.840 31.068 32.600 -1.155 0.000 1.387 347 M HN 0.181 nan 8.290 nan 0.000 0.420 348 S N 0.979 116.700 115.700 0.036 0.000 2.368 348 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 348 S C 2.014 176.715 174.600 0.169 0.000 1.029 348 S CA 0.939 59.322 58.200 0.305 0.000 0.988 348 S CB -0.287 63.181 63.200 0.446 0.000 0.838 348 S HN 0.413 nan 8.310 nan 0.000 0.462 349 L N 0.887 122.169 121.223 0.098 0.000 2.046 349 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 349 L C 2.781 179.687 176.870 0.060 0.000 1.077 349 L CA 1.275 56.163 54.840 0.079 0.000 0.747 349 L CB -0.455 41.641 42.059 0.062 0.000 0.896 349 L HN 0.232 nan 8.230 nan 0.000 0.432 350 R N 0.303 120.819 120.500 0.026 0.000 2.066 350 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 350 R C 1.913 178.225 176.300 0.020 0.000 1.131 350 R CA 1.358 57.461 56.100 0.006 0.000 0.955 350 R CB 0.092 30.361 30.300 -0.052 0.000 0.851 350 R HN 0.159 nan 8.270 nan 0.000 0.432 351 E N -1.001 119.225 120.200 0.043 0.000 2.502 351 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 351 E C 0.646 177.331 176.600 0.142 0.000 1.062 351 E CA 0.681 57.156 56.400 0.125 0.000 0.867 351 E CB 0.473 30.344 29.700 0.285 0.000 0.888 351 E HN 0.586 nan 8.360 nan 0.000 0.510 352 G N 0.199 109.071 108.800 0.119 0.000 2.168 352 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.257 352 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.257 352 G C 0.249 175.220 174.900 0.118 0.000 0.997 352 G CA 0.624 45.785 45.100 0.102 0.000 0.708 352 G HN 0.488 nan 8.290 nan 0.000 0.520 353 V N -2.628 117.391 119.914 0.175 0.000 2.876 353 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 353 V C 0.310 176.526 176.094 0.203 0.000 1.085 353 V CA -1.868 60.526 62.300 0.157 0.000 0.945 353 V CB 2.107 34.014 31.823 0.140 0.000 1.017 353 V HN 0.284 nan 8.190 nan 0.000 0.428 354 I N 3.751 124.394 120.570 0.122 0.000 2.337 354 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 354 I C 1.146 177.300 176.117 0.062 0.000 1.046 354 I CA -0.277 61.093 61.300 0.117 0.000 1.324 354 I CB 1.374 39.381 38.000 0.012 0.000 1.409 354 I HN 0.962 nan 8.210 nan 0.000 0.494 355 A N 10.160 133.069 122.820 0.148 0.000 2.567 355 A HA 0.241 4.561 4.320 -0.000 0.000 0.240 355 A C -2.123 175.417 177.584 -0.075 0.000 1.053 355 A CA -0.648 51.396 52.037 0.011 0.000 0.755 355 A CB -0.597 18.522 19.000 0.197 0.000 0.978 355 A HN 0.467 nan 8.150 nan 0.000 0.507 356 P HA 0.288 nan 4.420 nan 0.000 0.279 356 P C -0.432 176.813 177.300 -0.091 0.000 1.276 356 P CA -0.214 62.823 63.100 -0.105 0.000 0.801 356 P CB 0.795 32.434 31.700 -0.101 0.000 1.127 357 T N 0.177 114.683 114.554 -0.080 0.000 2.794 357 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 357 T C 0.042 174.714 174.700 -0.047 0.000 0.987 357 T CA -0.242 61.820 62.100 -0.063 0.000 0.993 357 T CB 0.961 69.796 68.868 -0.055 0.000 0.939 357 T HN 0.491 nan 8.240 nan 0.000 0.449 358 A N 1.858 124.656 122.820 -0.037 0.000 2.282 358 A HA 0.816 5.136 4.320 -0.000 0.000 0.319 358 A C 1.414 178.991 177.584 -0.013 0.000 1.121 358 A CA 0.172 52.202 52.037 -0.010 0.000 0.836 358 A CB -0.010 19.008 19.000 0.030 0.000 1.146 358 A HN 1.359 nan 8.150 nan 0.000 0.494 359 G N -0.280 108.526 108.800 0.010 0.000 3.444 359 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.222 359 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.222 359 G C 0.535 175.435 174.900 0.000 0.000 1.358 359 G CA 0.238 45.343 45.100 0.009 0.000 0.880 359 G HN 1.656 nan 8.290 nan 0.000 0.555 360 V N 2.720 122.627 119.914 -0.011 0.000 2.644 360 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 360 V C 1.751 177.850 176.094 0.010 0.000 1.053 360 V CA 1.998 64.302 62.300 0.007 0.000 1.186 360 V CB 1.031 32.867 31.823 0.021 0.000 0.895 360 V HN 1.180 nan 8.190 nan 0.000 0.490 361 T N -0.972 113.591 114.554 0.015 0.000 2.980 361 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 361 T C 0.515 175.220 174.700 0.007 0.000 0.962 361 T CA 0.471 62.576 62.100 0.008 0.000 0.932 361 T CB 0.466 69.338 68.868 0.006 0.000 1.188 361 T HN 0.807 nan 8.240 nan 0.000 0.500 362 S N 1.289 116.997 115.700 0.014 0.000 2.779 362 S HA 0.681 5.151 4.470 -0.000 0.000 0.293 362 S C -0.929 173.679 174.600 0.013 0.000 1.150 362 S CA -0.678 57.524 58.200 0.005 0.000 1.057 362 S CB 1.607 64.802 63.200 -0.007 0.000 1.021 362 S HN 0.190 nan 8.310 nan 0.000 0.485 363 V N 4.517 124.440 119.914 0.014 0.000 2.406 363 V HA 0.408 4.528 4.120 -0.000 0.000 0.272 363 V C -2.132 173.918 176.094 -0.073 0.000 1.043 363 V CA -1.714 60.605 62.300 0.031 0.000 0.915 363 V CB 0.755 32.620 31.823 0.071 0.000 0.988 363 V HN 0.727 nan 8.190 nan 0.000 0.466 364 P HA 0.096 nan 4.420 nan 0.000 0.264 364 P C 0.690 177.838 177.300 -0.253 0.000 1.193 364 P CA -0.254 62.645 63.100 -0.336 0.000 0.763 364 P CB 0.537 31.829 31.700 -0.681 0.000 0.810 365 R N 4.135 124.547 120.500 -0.146 0.000 2.139 365 R HA -0.214 4.125 4.340 -0.000 0.000 0.243 365 R C 1.767 178.029 176.300 -0.063 0.000 1.145 365 R CA 1.933 57.986 56.100 -0.078 0.000 0.976 365 R CB -0.962 29.305 30.300 -0.055 0.000 0.866 365 R HN 0.573 nan 8.270 nan 0.000 0.449 366 E N -0.794 119.336 120.200 -0.117 0.000 2.070 366 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 366 E C 1.181 177.850 176.600 0.115 0.000 1.004 366 E CA 1.526 57.902 56.400 -0.040 0.000 0.805 366 E CB -0.223 29.420 29.700 -0.096 0.000 0.744 366 E HN 0.477 nan 8.360 nan 0.000 0.451 367 Y N -0.220 120.092 120.300 0.021 0.000 2.333 367 Y HA 0.077 4.627 4.550 -0.000 0.000 0.290 367 Y C 1.778 177.658 175.900 -0.034 0.000 1.144 367 Y CA 0.852 58.958 58.100 0.011 0.000 1.228 367 Y CB -0.993 37.483 38.460 0.025 0.000 0.985 367 Y HN 0.211 nan 8.280 nan 0.000 0.542 368 G N 1.605 110.472 108.800 0.111 0.000 2.393 368 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 368 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 368 G C 0.071 174.973 174.900 0.003 0.000 0.990 368 G CA 0.673 45.798 45.100 0.041 0.000 1.118 368 G HN 0.565 nan 8.290 nan 0.000 0.513 369 I N -3.317 117.236 120.570 -0.029 0.000 2.785 369 I HA 0.737 4.907 4.170 -0.000 0.000 0.302 369 I C -0.783 175.273 176.117 -0.101 0.000 1.069 369 I CA -1.607 59.629 61.300 -0.107 0.000 1.045 369 I CB 2.416 40.258 38.000 -0.264 0.000 1.236 369 I HN -0.043 nan 8.210 nan 0.000 0.429 370 D N 5.388 125.721 120.400 -0.112 0.000 2.500 370 D HA 0.357 4.997 4.640 -0.000 0.000 0.219 370 D C -0.729 175.495 176.300 -0.126 0.000 1.137 370 D CA -0.129 53.814 54.000 -0.096 0.000 0.946 370 D CB 0.439 41.191 40.800 -0.080 0.000 1.022 370 D HN 0.538 nan 8.370 nan 0.000 0.518 371 L N 3.146 124.297 121.223 -0.120 0.000 2.349 371 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 371 L C -0.076 176.737 176.870 -0.095 0.000 1.115 371 L CA -0.796 53.971 54.840 -0.123 0.000 0.820 371 L CB 1.573 43.580 42.059 -0.087 0.000 1.135 371 L HN 0.111 nan 8.230 nan 0.000 0.445 372 V N 6.316 126.163 119.914 -0.111 0.000 2.372 372 V HA 0.257 4.377 4.120 -0.000 0.000 0.261 372 V C 0.310 176.356 176.094 -0.080 0.000 1.055 372 V CA -0.131 62.111 62.300 -0.097 0.000 0.930 372 V CB 0.718 32.468 31.823 -0.121 0.000 1.031 372 V HN 0.497 nan 8.190 nan 0.000 0.479 373 L N 4.133 125.320 121.223 -0.060 0.000 2.333 373 L HA 0.887 5.227 4.340 -0.000 0.000 0.269 373 L C 1.257 178.098 176.870 -0.047 0.000 1.010 373 L CA 0.081 54.893 54.840 -0.048 0.000 0.818 373 L CB 1.686 43.726 42.059 -0.032 0.000 1.306 373 L HN 0.736 nan 8.230 nan 0.000 0.430 374 G N 1.198 109.971 108.800 -0.044 0.000 3.274 374 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.313 374 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.313 374 G C 0.052 174.916 174.900 -0.060 0.000 1.295 374 G CA -0.231 44.843 45.100 -0.045 0.000 1.004 374 G HN 0.546 nan 8.290 nan 0.000 0.614 375 E N 2.563 122.728 120.200 -0.058 0.000 2.283 375 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 375 E C -2.312 174.244 176.600 -0.072 0.000 1.045 375 E CA -1.872 54.488 56.400 -0.067 0.000 0.884 375 E CB 0.701 30.370 29.700 -0.053 0.000 1.106 375 E HN 0.248 nan 8.360 nan 0.000 0.408 376 P HA 0.109 nan 4.420 nan 0.000 0.268 376 P C -0.371 176.904 177.300 -0.042 0.000 1.205 376 P CA 0.073 63.128 63.100 -0.075 0.000 0.771 376 P CB 0.521 32.164 31.700 -0.095 0.000 0.858 377 R N 2.120 122.603 120.500 -0.029 0.000 2.207 377 R HA 0.285 4.625 4.340 -0.000 0.000 0.334 377 R C -0.303 176.001 176.300 0.005 0.000 1.013 377 R CA -0.322 55.767 56.100 -0.019 0.000 0.858 377 R CB 0.354 30.635 30.300 -0.030 0.000 1.094 377 R HN 0.497 nan 8.270 nan 0.000 0.457 378 S N 2.481 118.187 115.700 0.009 0.000 3.530 378 S HA 0.016 4.486 4.470 -0.000 0.000 0.279 378 S C 0.921 175.534 174.600 0.022 0.000 1.280 378 S CA -0.355 57.860 58.200 0.025 0.000 0.946 378 S CB 0.656 63.869 63.200 0.022 0.000 1.501 378 S HN 0.751 nan 8.310 nan 0.000 0.498 379 T N -1.612 112.958 114.554 0.026 0.000 3.054 379 T HA 0.523 4.873 4.350 -0.000 0.000 0.255 379 T C 0.928 175.646 174.700 0.030 0.000 1.035 379 T CA 0.186 62.298 62.100 0.020 0.000 0.941 379 T CB -0.411 68.463 68.868 0.010 0.000 1.026 379 T HN 1.696 nan 8.240 nan 0.000 0.533 380 A N 2.826 125.673 122.820 0.045 0.000 2.416 380 A HA -0.042 4.278 4.320 -0.000 0.000 0.293 380 A C -1.632 175.981 177.584 0.048 0.000 1.452 380 A CA 0.153 52.220 52.037 0.050 0.000 0.738 380 A CB -2.102 16.920 19.000 0.037 0.000 1.123 380 A HN 0.612 nan 8.150 nan 0.000 0.389 381 P HA 0.197 nan 4.420 nan 0.000 0.271 381 P C 0.582 177.917 177.300 0.058 0.000 1.218 381 P CA -0.132 63.004 63.100 0.059 0.000 0.780 381 P CB 0.910 32.660 31.700 0.083 0.000 0.901 382 R N 0.165 120.693 120.500 0.047 0.000 2.369 382 R HA 0.164 4.504 4.340 -0.000 0.000 0.210 382 R C -0.243 176.086 176.300 0.047 0.000 0.881 382 R CA 0.460 56.586 56.100 0.043 0.000 1.031 382 R CB 0.773 31.091 30.300 0.030 0.000 1.184 382 R HN 0.474 nan 8.270 nan 0.000 0.581 383 T N 0.412 114.995 114.554 0.048 0.000 2.881 383 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 383 T C -1.395 173.339 174.700 0.058 0.000 1.000 383 T CA -0.524 61.607 62.100 0.051 0.000 0.978 383 T CB 1.879 70.776 68.868 0.049 0.000 0.997 383 T HN 0.184 nan 8.240 nan 0.000 0.443 384 A N 2.707 125.566 122.820 0.065 0.000 2.401 384 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 384 A C -1.334 176.302 177.584 0.086 0.000 1.075 384 A CA -0.731 51.363 52.037 0.096 0.000 0.746 384 A CB 1.301 20.369 19.000 0.115 0.000 1.277 384 A HN 0.728 nan 8.150 nan 0.000 0.425 385 L N 2.551 123.842 121.223 0.113 0.000 2.322 385 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 385 L C -1.093 175.875 176.870 0.164 0.000 1.014 385 L CA -0.283 54.631 54.840 0.123 0.000 0.815 385 L CB 1.806 43.950 42.059 0.143 0.000 1.247 385 L HN 0.428 nan 8.230 nan 0.000 0.421 386 V N 6.238 126.224 119.914 0.121 0.000 2.495 386 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 386 V C -0.163 176.002 176.094 0.120 0.000 1.031 386 V CA -0.551 61.826 62.300 0.128 0.000 0.871 386 V CB 1.643 33.481 31.823 0.025 0.000 0.988 386 V HN 0.647 nan 8.190 nan 0.000 0.432 387 L N 3.779 125.085 121.223 0.139 0.000 2.354 387 L HA 0.991 5.331 4.340 -0.000 0.000 0.269 387 L C -0.149 176.775 176.870 0.091 0.000 1.005 387 L CA -0.656 54.253 54.840 0.114 0.000 0.819 387 L CB 2.113 44.249 42.059 0.129 0.000 1.311 387 L HN 0.751 nan 8.230 nan 0.000 0.423 388 A N 2.523 125.385 122.820 0.071 0.000 2.547 388 A HA 0.873 5.193 4.320 -0.000 0.000 0.297 388 A C -1.203 176.412 177.584 0.052 0.000 1.056 388 A CA -0.684 51.381 52.037 0.047 0.000 0.688 388 A CB 1.848 20.866 19.000 0.031 0.000 1.282 388 A HN 0.768 nan 8.150 nan 0.000 0.400 389 R N 0.128 120.646 120.500 0.030 0.000 2.807 389 R HA 0.730 5.070 4.340 -0.000 0.000 0.276 389 R C 0.110 176.441 176.300 0.052 0.000 0.979 389 R CA -0.263 55.873 56.100 0.059 0.000 0.928 389 R CB 2.354 32.671 30.300 0.027 0.000 1.191 389 R HN 0.984 nan 8.270 nan 0.000 0.471 390 G N 0.496 109.391 108.800 0.158 0.000 2.495 390 G HA2 0.376 4.336 3.960 -0.000 0.000 0.318 390 G HA3 0.376 4.336 3.960 -0.000 0.000 0.318 390 G C -1.021 174.028 174.900 0.248 0.000 1.257 390 G CA -0.836 44.352 45.100 0.147 0.000 0.962 390 G HN 0.496 nan 8.290 nan 0.000 0.483 391 R N 0.599 121.153 120.500 0.090 0.000 2.566 391 R HA -0.031 4.309 4.340 -0.000 0.000 0.273 391 R C -0.071 176.329 176.300 0.167 0.000 0.981 391 R CA 0.852 56.908 56.100 -0.073 0.000 1.091 391 R CB 0.010 30.158 30.300 -0.253 0.000 0.924 391 R HN 0.814 nan 8.270 nan 0.000 0.411 392 W N 1.842 123.233 121.300 0.151 0.000 1.607 392 W HA -0.199 4.460 4.660 -0.000 0.000 0.256 392 W C 0.962 177.383 176.519 -0.163 0.000 1.036 392 W CA 0.168 57.566 57.345 0.087 0.000 0.431 392 W CB -1.646 27.954 29.460 0.234 0.000 2.055 392 W HN 0.981 nan 8.180 nan 0.000 1.164 393 G N -1.341 107.448 108.800 -0.019 0.000 2.192 393 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 393 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 393 G C -0.153 174.562 174.900 -0.309 0.000 0.999 393 G CA -0.494 44.358 45.100 -0.414 0.000 0.659 393 G HN 0.216 nan 8.290 nan 0.000 0.503 394 F N 2.236 122.276 119.950 0.150 0.000 2.504 394 F HA 0.441 4.968 4.527 -0.000 0.000 0.369 394 F C 0.758 176.620 175.800 0.103 0.000 1.082 394 F CA -0.313 57.838 58.000 0.251 0.000 1.216 394 F CB 0.597 39.740 39.000 0.238 0.000 1.108 394 F HN -0.061 nan 8.300 nan 0.000 0.554 395 N N 1.772 120.632 118.700 0.268 0.000 2.314 395 N HA 0.445 5.185 4.740 -0.000 0.000 0.304 395 N C -1.253 174.350 175.510 0.154 0.000 1.073 395 N CA -0.568 52.575 53.050 0.156 0.000 0.822 395 N CB 2.137 40.678 38.487 0.091 0.000 1.280 395 N HN 0.469 nan 8.380 nan 0.000 0.489 396 S N 0.229 115.998 115.700 0.115 0.000 2.572 396 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 396 S C -1.650 172.999 174.600 0.082 0.000 1.150 396 S CA -0.559 57.699 58.200 0.097 0.000 0.944 396 S CB 0.995 64.248 63.200 0.087 0.000 1.071 396 S HN 0.681 nan 8.310 nan 0.000 0.479 397 A N 2.711 125.576 122.820 0.076 0.000 2.435 397 A HA 0.992 5.312 4.320 -0.000 0.000 0.304 397 A C -0.666 176.958 177.584 0.066 0.000 1.064 397 A CA -0.399 51.685 52.037 0.079 0.000 0.727 397 A CB 1.663 20.715 19.000 0.087 0.000 1.284 397 A HN 1.559 nan 8.150 nan 0.000 0.415 398 A N 0.747 123.606 122.820 0.065 0.000 2.427 398 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 398 A C -1.055 176.560 177.584 0.053 0.000 1.036 398 A CA -0.320 51.746 52.037 0.047 0.000 0.701 398 A CB 1.356 20.371 19.000 0.025 0.000 1.250 398 A HN 2.166 nan 8.150 nan 0.000 0.412 399 V N 4.506 124.450 119.914 0.051 0.000 2.435 399 V HA 0.783 4.903 4.120 -0.000 0.000 0.290 399 V C -0.895 175.222 176.094 0.038 0.000 1.030 399 V CA -0.508 61.826 62.300 0.056 0.000 0.881 399 V CB 0.902 32.768 31.823 0.071 0.000 0.983 399 V HN 0.766 nan 8.190 nan 0.000 0.445 400 L N 6.931 128.172 121.223 0.031 0.000 2.333 400 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 400 L C 0.007 176.900 176.870 0.038 0.000 1.010 400 L CA -0.930 53.923 54.840 0.023 0.000 0.818 400 L CB 2.159 44.212 42.059 -0.009 0.000 1.306 400 L HN 0.552 nan 8.230 nan 0.000 0.430 401 R N 0.925 121.455 120.500 0.049 0.000 2.750 401 R HA 0.456 4.796 4.340 -0.000 0.000 0.281 401 R C -0.784 175.562 176.300 0.077 0.000 0.972 401 R CA -1.181 54.953 56.100 0.057 0.000 0.912 401 R CB 2.343 32.674 30.300 0.053 0.000 1.187 401 R HN 0.428 nan 8.270 nan 0.000 0.464 402 R N 2.126 122.667 120.500 0.069 0.000 2.570 402 R HA 0.055 4.395 4.340 -0.000 0.000 0.277 402 R C -0.121 176.247 176.300 0.113 0.000 1.039 402 R CA 0.252 56.403 56.100 0.086 0.000 1.065 402 R CB 0.048 30.380 30.300 0.053 0.000 0.964 402 R HN 0.512 nan 8.270 nan 0.000 0.428 403 F N 0.000 119.950 119.950 -0.001 0.000 2.286 403 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 403 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 403 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574