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 3e58_1_A DATA FIRST_RESID 2 DATA SEQUENCE VEAIIFDXDG VLFDTEKYYY DRRASFLGQK GISIDHLPPS FFIGGNTKQV DATA SEQUENCE WENILRDEYD KWDVSTLQEE YNTYKQNNPL PYKELIFPDV LKVLNEVKSQ DATA SEQUENCE GLEIGLASSS VKADIFRALE ENRLQGFFDI VLSGEEFKES KPNPEIYLTA DATA SEQUENCE LKQLNVQASR ALIIEDSEKG IAAGVAADVE VWAIRDNEFG XDQSAAKGLL DATA SEQUENCE DSLTDVLDLI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.084 176.094 -0.017 0.000 1.182 2 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 2 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 3 E N 2.154 122.347 120.200 -0.011 0.000 2.431 3 E HA 0.598 4.948 4.350 -0.001 0.000 0.200 3 E C 0.449 177.053 176.600 0.007 0.000 0.995 3 E CA 0.823 57.223 56.400 0.000 0.000 0.915 3 E CB 1.472 31.175 29.700 0.005 0.000 0.930 3 E HN 0.848 nan 8.360 nan 0.000 0.496 4 A N 1.067 123.884 122.820 -0.004 0.000 2.574 4 A HA 0.647 4.966 4.320 -0.001 0.000 0.297 4 A C -1.393 176.168 177.584 -0.039 0.000 1.062 4 A CA -0.634 51.406 52.037 0.005 0.000 0.686 4 A CB 1.184 20.199 19.000 0.024 0.000 1.285 4 A HN 0.066 nan 8.150 nan 0.000 0.403 5 I N 1.763 122.305 120.570 -0.047 0.000 2.465 5 I HA 0.429 4.598 4.170 -0.001 0.000 0.291 5 I C -0.984 175.033 176.117 -0.168 0.000 1.014 5 I CA -0.424 60.755 61.300 -0.200 0.000 1.093 5 I CB 1.941 39.730 38.000 -0.352 0.000 1.267 5 I HN 0.496 nan 8.210 nan 0.000 0.431 6 I N 5.918 126.357 120.570 -0.219 0.000 2.330 6 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 6 I C -0.828 175.199 176.117 -0.150 0.000 1.001 6 I CA -0.329 60.943 61.300 -0.047 0.000 1.193 6 I CB 0.873 38.889 38.000 0.027 0.000 1.345 6 I HN 0.305 nan 8.210 nan 0.000 0.461 7 F N 4.082 124.117 119.950 0.141 0.000 2.408 7 F HA 0.278 4.804 4.527 -0.001 0.000 0.344 7 F C 0.718 176.587 175.800 0.115 0.000 1.112 7 F CA -0.460 57.612 58.000 0.120 0.000 1.096 7 F CB 0.890 39.981 39.000 0.153 0.000 1.129 7 F HN 0.443 nan 8.300 nan 0.000 0.486 11 G N 0.266 109.276 108.800 0.351 0.000 2.179 11 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 11 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 11 G C 0.660 175.799 174.900 0.400 0.000 0.977 11 G CA 0.781 46.116 45.100 0.393 0.000 0.641 11 G HN 0.455 nan 8.290 nan 0.000 0.533 12 V N -0.474 119.678 119.914 0.396 0.000 3.054 12 V HA 0.327 4.447 4.120 -0.001 0.000 0.227 12 V C 2.320 178.587 176.094 0.288 0.000 1.252 12 V CA 1.210 63.666 62.300 0.259 0.000 1.279 12 V CB -0.077 31.890 31.823 0.240 0.000 1.118 12 V HN 0.214 nan 8.190 nan 0.000 0.504 13 L N -1.243 120.135 121.223 0.258 0.000 2.463 13 L HA 0.317 4.656 4.340 -0.001 0.000 0.219 13 L C -0.070 176.628 176.870 -0.286 0.000 1.088 13 L CA 0.861 55.686 54.840 -0.025 0.000 0.849 13 L CB 0.181 42.095 42.059 -0.241 0.000 1.012 13 L HN 0.221 nan 8.230 nan 0.000 0.468 14 F N -1.162 118.918 119.950 0.216 0.000 2.565 14 F HA 0.244 4.770 4.527 -0.001 0.000 0.313 14 F C 0.120 175.787 175.800 -0.222 0.000 1.091 14 F CA -1.141 56.804 58.000 -0.092 0.000 0.915 14 F CB 1.243 40.295 39.000 0.087 0.000 1.208 14 F HN -0.299 nan 8.300 nan 0.000 0.453 15 D N 1.298 121.401 120.400 -0.495 0.000 2.801 15 D HA 0.098 4.738 4.640 -0.001 0.000 0.232 15 D C 1.003 177.365 176.300 0.103 0.000 1.128 15 D CA 0.195 54.030 54.000 -0.275 0.000 1.003 15 D CB 0.007 40.514 40.800 -0.487 0.000 1.110 15 D HN 0.614 nan 8.370 nan 0.000 0.477 16 T N -2.707 111.983 114.554 0.227 0.000 3.054 16 T HA 0.091 4.440 4.350 -0.001 0.000 0.255 16 T C 1.419 176.371 174.700 0.421 0.000 1.035 16 T CA -0.292 61.972 62.100 0.273 0.000 0.941 16 T CB 0.383 69.402 68.868 0.252 0.000 1.026 16 T HN 0.015 nan 8.240 nan 0.000 0.533 17 E N 2.352 122.791 120.200 0.399 0.000 2.072 17 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 17 E C 1.993 178.893 176.600 0.500 0.000 0.985 17 E CA 1.018 57.637 56.400 0.365 0.000 0.801 17 E CB -0.130 29.753 29.700 0.305 0.000 0.750 17 E HN 0.615 nan 8.360 nan 0.000 0.452 18 K N 0.278 121.019 120.400 0.568 0.000 2.026 18 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 18 K C 2.145 178.941 176.600 0.326 0.000 1.048 18 K CA 1.246 57.812 56.287 0.465 0.000 0.929 18 K CB -0.247 32.369 32.500 0.194 0.000 0.713 18 K HN 0.060 nan 8.250 nan 0.000 0.439 19 Y N -0.613 119.827 120.300 0.233 0.000 2.128 19 Y HA -0.295 4.254 4.550 -0.001 0.000 0.284 19 Y C 2.331 178.337 175.900 0.176 0.000 1.154 19 Y CA 1.979 60.170 58.100 0.151 0.000 1.149 19 Y CB -0.536 37.965 38.460 0.067 0.000 0.976 19 Y HN 0.180 nan 8.280 nan 0.000 0.505 20 Y N -1.500 118.970 120.300 0.283 0.000 2.200 20 Y HA -0.349 4.201 4.550 -0.001 0.000 0.290 20 Y C 2.477 178.465 175.900 0.146 0.000 1.137 20 Y CA 1.597 59.805 58.100 0.180 0.000 1.163 20 Y CB -0.496 38.055 38.460 0.152 0.000 0.988 20 Y HN 0.167 nan 8.280 nan 0.000 0.518 21 Y N 0.776 121.250 120.300 0.290 0.000 2.200 21 Y HA -0.233 4.316 4.550 -0.001 0.000 0.290 21 Y C 2.021 177.981 175.900 0.101 0.000 1.137 21 Y CA 1.969 60.154 58.100 0.141 0.000 1.163 21 Y CB -0.301 38.230 38.460 0.119 0.000 0.988 21 Y HN 0.131 nan 8.280 nan 0.000 0.518 22 D N -0.502 120.073 120.400 0.291 0.000 2.178 22 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 22 D C 2.172 178.538 176.300 0.109 0.000 0.974 22 D CA 0.975 55.080 54.000 0.176 0.000 0.841 22 D CB -0.311 40.567 40.800 0.131 0.000 0.953 22 D HN 0.306 nan 8.370 nan 0.000 0.478 23 R N 0.719 121.297 120.500 0.130 0.000 2.073 23 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 23 R C 2.265 178.683 176.300 0.198 0.000 1.134 23 R CA 1.045 57.258 56.100 0.189 0.000 0.952 23 R CB 0.050 30.423 30.300 0.122 0.000 0.850 23 R HN 0.032 nan 8.270 nan 0.000 0.433 24 R N -0.046 120.495 120.500 0.067 0.000 2.066 24 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 24 R C 2.080 178.273 176.300 -0.178 0.000 1.131 24 R CA 1.502 57.569 56.100 -0.056 0.000 0.955 24 R CB -0.297 29.812 30.300 -0.318 0.000 0.851 24 R HN 0.316 nan 8.270 nan 0.000 0.432 25 A N -0.075 122.591 122.820 -0.257 0.000 1.930 25 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 25 A C 2.160 179.696 177.584 -0.079 0.000 1.175 25 A CA 1.800 53.708 52.037 -0.215 0.000 0.627 25 A CB -0.653 18.255 19.000 -0.155 0.000 0.815 25 A HN 0.469 nan 8.150 nan 0.000 0.443 26 S N -1.370 114.325 115.700 -0.008 0.000 2.356 26 S HA -0.168 4.302 4.470 -0.001 0.000 0.223 26 S C 1.774 176.335 174.600 -0.065 0.000 1.032 26 S CA 1.583 59.789 58.200 0.011 0.000 1.005 26 S CB -0.546 62.712 63.200 0.097 0.000 0.867 26 S HN 0.611 nan 8.310 nan 0.000 0.449 27 F N 2.113 121.893 119.950 -0.284 0.000 2.091 27 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 27 F C 1.815 177.456 175.800 -0.264 0.000 1.103 27 F CA 1.704 59.413 58.000 -0.485 0.000 1.228 27 F CB -0.440 38.225 39.000 -0.559 0.000 0.984 27 F HN 0.212 nan 8.300 nan 0.000 0.477 28 L N -0.168 120.930 121.223 -0.208 0.000 2.056 28 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 28 L C 2.855 179.591 176.870 -0.223 0.000 1.078 28 L CA 1.281 55.974 54.840 -0.245 0.000 0.749 28 L CB -1.608 40.376 42.059 -0.124 0.000 0.901 28 L HN 0.345 nan 8.230 nan 0.000 0.433 29 G N -0.781 107.929 108.800 -0.150 0.000 2.440 29 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 29 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 29 G C 1.498 176.327 174.900 -0.118 0.000 1.154 29 G CA 0.469 45.513 45.100 -0.094 0.000 0.767 29 G HN 0.396 nan 8.290 nan 0.000 0.552 30 Q N -0.216 119.471 119.800 -0.189 0.000 2.170 30 Q HA -0.030 4.310 4.340 -0.001 0.000 0.203 30 Q C 2.192 178.072 176.000 -0.200 0.000 0.976 30 Q CA 0.900 56.592 55.803 -0.186 0.000 0.858 30 Q CB -0.011 28.589 28.738 -0.229 0.000 0.907 30 Q HN 0.233 nan 8.270 nan 0.000 0.433 31 K N -0.720 119.496 120.400 -0.307 0.000 2.487 31 K HA 0.053 4.373 4.320 -0.001 0.000 0.192 31 K C 0.847 177.474 176.600 0.044 0.000 1.027 31 K CA 0.762 56.949 56.287 -0.166 0.000 1.054 31 K CB 0.609 32.874 32.500 -0.392 0.000 0.824 31 K HN 0.370 nan 8.250 nan 0.000 0.510 32 G N 2.086 110.880 108.800 -0.010 0.000 2.176 32 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.252 32 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.252 32 G C 0.034 174.986 174.900 0.086 0.000 1.024 32 G CA -0.024 45.109 45.100 0.055 0.000 0.755 32 G HN 0.290 nan 8.290 nan 0.000 0.507 33 I N 1.366 121.940 120.570 0.007 0.000 2.312 33 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 33 I C 0.756 176.893 176.117 0.033 0.000 1.008 33 I CA -0.447 60.857 61.300 0.006 0.000 1.226 33 I CB 1.743 39.672 38.000 -0.118 0.000 1.371 33 I HN 0.150 nan 8.210 nan 0.000 0.468 34 S N 6.749 122.501 115.700 0.086 0.000 2.537 34 S HA 0.451 4.920 4.470 -0.001 0.000 0.275 34 S C 0.527 175.239 174.600 0.186 0.000 1.272 34 S CA -0.614 57.654 58.200 0.113 0.000 1.050 34 S CB 0.500 63.770 63.200 0.117 0.000 0.961 34 S HN 0.580 nan 8.310 nan 0.000 0.496 35 I N 1.080 121.726 120.570 0.126 0.000 3.833 35 I HA 0.447 4.616 4.170 -0.001 0.000 0.328 35 I C 0.212 176.337 176.117 0.013 0.000 1.554 35 I CA -0.412 60.917 61.300 0.049 0.000 1.116 35 I CB 0.297 38.346 38.000 0.083 0.000 1.182 35 I HN 0.344 nan 8.210 nan 0.000 0.459 36 D N 2.438 122.918 120.400 0.133 0.000 2.221 36 D HA -0.212 4.427 4.640 -0.001 0.000 0.204 36 D C 2.002 178.359 176.300 0.094 0.000 0.982 36 D CA 1.619 55.688 54.000 0.115 0.000 0.857 36 D CB -0.247 40.626 40.800 0.122 0.000 0.934 36 D HN 0.677 nan 8.370 nan 0.000 0.475 37 H N -0.689 118.383 119.070 0.003 0.000 2.551 37 H HA 0.156 4.711 4.556 -0.001 0.000 0.266 37 H C 0.474 175.751 175.328 -0.085 0.000 0.977 37 H CA 0.064 56.087 56.048 -0.041 0.000 1.163 37 H CB -0.221 29.502 29.762 -0.065 0.000 1.381 37 H HN 0.113 nan 8.280 nan 0.000 0.581 38 L N 3.109 124.100 121.223 -0.388 0.000 2.346 38 L HA 0.412 4.752 4.340 -0.001 0.000 0.276 38 L C -2.213 174.622 176.870 -0.058 0.000 1.006 38 L CA -2.244 52.365 54.840 -0.384 0.000 0.817 38 L CB 2.178 43.836 42.059 -0.668 0.000 1.272 38 L HN -0.000 nan 8.230 nan 0.000 0.421 39 P HA 0.273 nan 4.420 nan 0.000 0.277 39 P C -2.444 174.991 177.300 0.226 0.000 1.240 39 P CA -1.703 61.456 63.100 0.097 0.000 0.798 39 P CB 0.808 32.545 31.700 0.063 0.000 0.979 40 P HA -0.190 nan 4.420 nan 0.000 0.217 40 P C 1.734 179.166 177.300 0.221 0.000 1.148 40 P CA 1.860 65.118 63.100 0.263 0.000 0.828 40 P CB -0.303 31.356 31.700 -0.069 0.000 0.783 41 S N -1.537 114.235 115.700 0.120 0.000 2.440 41 S HA -0.216 4.254 4.470 -0.001 0.000 0.238 41 S C 1.801 176.426 174.600 0.041 0.000 1.010 41 S CA 0.791 59.027 58.200 0.060 0.000 0.972 41 S CB -1.739 61.488 63.200 0.045 0.000 0.774 41 S HN 0.114 nan 8.310 nan 0.000 0.501 42 F N 1.309 121.196 119.950 -0.105 0.000 2.234 42 F HA 0.129 4.656 4.527 -0.001 0.000 0.299 42 F C 1.440 177.030 175.800 -0.351 0.000 1.087 42 F CA 0.937 58.762 58.000 -0.292 0.000 1.340 42 F CB -0.172 38.533 39.000 -0.492 0.000 1.031 42 F HN 0.177 nan 8.300 nan 0.000 0.500 43 F N 0.170 120.112 119.950 -0.014 0.000 2.437 43 F HA 0.246 4.772 4.527 -0.000 0.000 0.288 43 F C 0.978 176.695 175.800 -0.138 0.000 1.085 43 F CA -0.067 57.862 58.000 -0.117 0.000 1.430 43 F CB -0.398 38.619 39.000 0.029 0.000 1.120 43 F HN -0.358 nan 8.300 nan 0.000 0.556 44 I N 0.748 121.382 120.570 0.107 0.000 2.505 44 I HA 0.204 4.373 4.170 -0.001 0.000 0.287 44 I C 1.357 177.413 176.117 -0.101 0.000 1.104 44 I CA 0.626 61.902 61.300 -0.040 0.000 1.387 44 I CB -0.190 37.723 38.000 -0.144 0.000 1.404 44 I HN 0.479 nan 8.210 nan 0.000 0.528 45 G N 4.195 112.906 108.800 -0.148 0.000 2.179 45 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.260 45 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.260 45 G C 0.518 175.336 174.900 -0.136 0.000 0.977 45 G CA -0.018 45.001 45.100 -0.135 0.000 0.641 45 G HN 0.923 nan 8.290 nan 0.000 0.533 46 G N -0.674 108.036 108.800 -0.150 0.000 2.531 46 G HA2 0.555 4.515 3.960 -0.001 0.000 0.281 46 G HA3 0.555 4.515 3.960 -0.001 0.000 0.281 46 G C -0.312 174.513 174.900 -0.124 0.000 1.382 46 G CA -0.329 44.658 45.100 -0.188 0.000 1.045 46 G HN 0.441 nan 8.290 nan 0.000 0.533 47 N N -1.234 117.381 118.700 -0.141 0.000 2.504 47 N HA 0.259 4.999 4.740 -0.001 0.000 0.280 47 N C 0.600 176.048 175.510 -0.103 0.000 1.052 47 N CA -0.416 52.597 53.050 -0.062 0.000 0.887 47 N CB 1.895 40.361 38.487 -0.035 0.000 1.323 47 N HN 0.322 nan 8.380 nan 0.000 0.509 48 T N 0.763 115.278 114.554 -0.065 0.000 2.803 48 T HA -0.223 4.126 4.350 -0.001 0.000 0.269 48 T C 2.540 177.047 174.700 -0.321 0.000 1.052 48 T CA 1.965 63.904 62.100 -0.267 0.000 1.136 48 T CB -0.157 68.528 68.868 -0.305 0.000 0.864 48 T HN 0.683 nan 8.240 nan 0.000 0.467 49 K N 0.914 121.326 120.400 0.021 0.000 2.144 49 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 49 K C 2.317 179.024 176.600 0.179 0.000 1.047 49 K CA 2.349 58.758 56.287 0.203 0.000 0.927 49 K CB -1.756 30.849 32.500 0.176 0.000 0.716 49 K HN 0.693 nan 8.250 nan 0.000 0.454 50 Q N -0.314 119.509 119.800 0.039 0.000 2.408 50 Q HA 0.408 4.747 4.340 -0.001 0.000 0.205 50 Q C 1.872 177.887 176.000 0.025 0.000 0.919 50 Q CA 1.020 56.853 55.803 0.049 0.000 0.932 50 Q CB -0.002 28.739 28.738 0.005 0.000 1.058 50 Q HN 1.141 nan 8.270 nan 0.000 0.517 51 V N -5.431 114.438 119.914 -0.075 0.000 3.006 51 V HA 0.287 4.407 4.120 -0.001 0.000 0.357 51 V C 1.072 177.167 176.094 0.002 0.000 1.377 51 V CA -0.565 61.718 62.300 -0.029 0.000 1.198 51 V CB -1.165 30.635 31.823 -0.038 0.000 1.216 51 V HN 0.553 nan 8.190 nan 0.000 0.520 52 W N 1.429 122.826 121.300 0.161 0.000 2.392 52 W HA 0.063 4.723 4.660 -0.001 0.000 0.279 52 W C 2.672 179.319 176.519 0.213 0.000 1.225 52 W CA 1.809 59.277 57.345 0.206 0.000 1.233 52 W CB -0.051 29.569 29.460 0.265 0.000 1.122 52 W HN 0.535 nan 8.180 nan 0.000 0.561 53 E N 0.980 121.292 120.200 0.186 0.000 2.072 53 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 53 E C 1.337 177.938 176.600 0.003 0.000 0.985 53 E CA 1.836 58.134 56.400 -0.170 0.000 0.801 53 E CB -1.271 28.154 29.700 -0.458 0.000 0.750 53 E HN 0.522 nan 8.360 nan 0.000 0.452 54 N N 0.133 118.853 118.700 0.034 0.000 2.166 54 N HA 0.001 4.740 4.740 -0.001 0.000 0.186 54 N C 1.826 177.361 175.510 0.042 0.000 1.019 54 N CA 1.468 54.512 53.050 -0.011 0.000 0.856 54 N CB -0.130 38.338 38.487 -0.032 0.000 0.993 54 N HN 0.503 nan 8.380 nan 0.000 0.426 55 I N 0.039 120.675 120.570 0.112 0.000 2.193 55 I HA -0.158 4.011 4.170 -0.001 0.000 0.240 55 I C 1.623 177.903 176.117 0.273 0.000 1.084 55 I CA 1.064 62.478 61.300 0.190 0.000 1.365 55 I CB -0.086 38.010 38.000 0.159 0.000 1.064 55 I HN 0.084 nan 8.210 nan 0.000 0.410 56 L N -0.720 120.660 121.223 0.262 0.000 2.375 56 L HA 0.097 4.437 4.340 -0.001 0.000 0.215 56 L C 1.419 178.386 176.870 0.162 0.000 1.108 56 L CA 0.147 55.116 54.840 0.215 0.000 0.830 56 L CB -0.254 41.964 42.059 0.266 0.000 0.959 56 L HN 0.202 nan 8.230 nan 0.000 0.457 57 R N 0.039 120.609 120.500 0.116 0.000 3.869 57 R HA -0.307 4.032 4.340 -0.001 0.000 0.424 57 R C 1.029 177.386 176.300 0.096 0.000 0.241 57 R CA 1.755 57.874 56.100 0.031 0.000 1.351 57 R CB -1.379 28.859 30.300 -0.103 0.000 0.979 57 R HN 0.143 nan 8.270 nan 0.000 0.572 58 D N 1.084 121.518 120.400 0.057 0.000 2.263 58 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 58 D C 1.471 177.856 176.300 0.141 0.000 0.971 58 D CA 1.091 55.140 54.000 0.083 0.000 0.867 58 D CB -0.164 40.661 40.800 0.040 0.000 0.929 58 D HN 0.283 nan 8.370 nan 0.000 0.492 59 E N -0.548 119.764 120.200 0.186 0.000 2.481 59 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 59 E C 1.571 178.393 176.600 0.371 0.000 1.047 59 E CA -0.110 56.448 56.400 0.263 0.000 0.867 59 E CB -0.285 29.616 29.700 0.335 0.000 0.858 59 E HN 0.468 nan 8.360 nan 0.000 0.513 60 Y N 2.696 123.115 120.300 0.198 0.000 2.114 60 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 60 Y C 1.458 177.475 175.900 0.194 0.000 1.165 60 Y CA 2.013 60.232 58.100 0.198 0.000 1.148 60 Y CB 0.066 38.610 38.460 0.140 0.000 0.972 60 Y HN -0.056 nan 8.280 nan 0.000 0.504 61 D N -0.106 120.405 120.400 0.185 0.000 2.310 61 D HA -0.097 4.543 4.640 -0.001 0.000 0.212 61 D C 2.156 178.453 176.300 -0.004 0.000 0.965 61 D CA 1.521 55.557 54.000 0.060 0.000 0.879 61 D CB -0.174 40.690 40.800 0.106 0.000 0.921 61 D HN 0.560 nan 8.370 nan 0.000 0.510 62 K N -0.111 120.304 120.400 0.026 0.000 2.365 62 K HA 0.017 4.336 4.320 -0.001 0.000 0.197 62 K C 0.481 176.942 176.600 -0.232 0.000 1.042 62 K CA 0.231 56.456 56.287 -0.104 0.000 0.987 62 K CB -0.517 31.902 32.500 -0.134 0.000 0.779 62 K HN 0.112 nan 8.250 nan 0.000 0.484 63 W N 0.606 121.805 121.300 -0.169 0.000 2.496 63 W HA 0.350 5.009 4.660 -0.001 0.000 0.327 63 W C -0.215 176.154 176.519 -0.248 0.000 1.086 63 W CA -1.005 56.218 57.345 -0.204 0.000 1.222 63 W CB 1.388 30.709 29.460 -0.232 0.000 1.304 63 W HN 0.118 nan 8.180 nan 0.000 0.547 64 D N 2.293 122.717 120.400 0.039 0.000 2.435 64 D HA 0.051 4.691 4.640 -0.001 0.000 0.230 64 D C 0.756 177.022 176.300 -0.056 0.000 1.215 64 D CA 0.225 54.209 54.000 -0.027 0.000 0.947 64 D CB 0.990 41.776 40.800 -0.025 0.000 1.048 64 D HN 0.172 nan 8.370 nan 0.000 0.512 65 V N 3.158 122.975 119.914 -0.162 0.000 2.453 65 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 65 V C 2.493 178.433 176.094 -0.256 0.000 1.048 65 V CA 1.591 63.694 62.300 -0.328 0.000 1.049 65 V CB -0.523 31.105 31.823 -0.324 0.000 0.672 65 V HN 0.591 nan 8.190 nan 0.000 0.457 66 S N 0.020 115.658 115.700 -0.103 0.000 2.359 66 S HA -0.276 4.194 4.470 -0.001 0.000 0.223 66 S C 2.090 176.672 174.600 -0.030 0.000 1.039 66 S CA 2.688 60.868 58.200 -0.033 0.000 1.042 66 S CB -0.418 62.780 63.200 -0.003 0.000 0.915 66 S HN 0.678 nan 8.310 nan 0.000 0.439 67 T N 2.410 116.946 114.554 -0.031 0.000 2.821 67 T HA 0.004 4.354 4.350 -0.001 0.000 0.267 67 T C 1.686 176.392 174.700 0.010 0.000 1.046 67 T CA 1.190 63.292 62.100 0.004 0.000 1.139 67 T CB -0.448 68.431 68.868 0.018 0.000 0.871 67 T HN 0.311 nan 8.240 nan 0.000 0.454 68 L N 1.552 122.729 121.223 -0.076 0.000 2.012 68 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 68 L C 2.518 179.350 176.870 -0.063 0.000 1.073 68 L CA 1.925 56.679 54.840 -0.143 0.000 0.748 68 L CB -0.908 40.815 42.059 -0.561 0.000 0.891 68 L HN 0.129 nan 8.230 nan 0.000 0.431 69 Q N -0.014 119.718 119.800 -0.115 0.000 2.084 69 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 69 Q C 2.198 178.302 176.000 0.174 0.000 0.978 69 Q CA 2.624 58.552 55.803 0.208 0.000 0.844 69 Q CB -0.482 28.428 28.738 0.286 0.000 0.898 69 Q HN 0.637 nan 8.270 nan 0.000 0.426 70 E N 0.921 121.177 120.200 0.093 0.000 2.085 70 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 70 E C 1.771 178.413 176.600 0.071 0.000 0.994 70 E CA 1.628 58.069 56.400 0.068 0.000 0.801 70 E CB -0.965 28.765 29.700 0.050 0.000 0.743 70 E HN 0.742 nan 8.360 nan 0.000 0.453 71 E N -1.533 118.740 120.200 0.122 0.000 2.077 71 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 71 E C 2.060 178.695 176.600 0.058 0.000 0.989 71 E CA 1.264 57.775 56.400 0.184 0.000 0.800 71 E CB -0.328 29.576 29.700 0.341 0.000 0.746 71 E HN 0.676 nan 8.360 nan 0.000 0.452 72 Y N 1.666 121.807 120.300 -0.265 0.000 2.200 72 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 72 Y C 1.837 177.561 175.900 -0.294 0.000 1.137 72 Y CA 1.791 59.436 58.100 -0.759 0.000 1.163 72 Y CB -0.378 37.757 38.460 -0.542 0.000 0.988 72 Y HN 0.078 nan 8.280 nan 0.000 0.518 73 N N -0.457 118.093 118.700 -0.250 0.000 2.104 73 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 73 N C 1.792 177.173 175.510 -0.216 0.000 1.024 73 N CA 2.112 55.001 53.050 -0.268 0.000 0.853 73 N CB -0.833 37.598 38.487 -0.093 0.000 1.008 73 N HN 0.376 nan 8.380 nan 0.000 0.424 74 T N 0.077 114.566 114.554 -0.108 0.000 2.788 74 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 74 T C 1.687 176.339 174.700 -0.079 0.000 1.044 74 T CA 0.819 62.883 62.100 -0.060 0.000 1.139 74 T CB -0.398 68.479 68.868 0.015 0.000 0.867 74 T HN 0.275 nan 8.240 nan 0.000 0.454 75 Y N 1.986 122.154 120.300 -0.220 0.000 2.181 75 Y HA -0.111 4.439 4.550 -0.001 0.000 0.288 75 Y C 2.284 178.029 175.900 -0.258 0.000 1.146 75 Y CA 1.308 59.292 58.100 -0.193 0.000 1.164 75 Y CB -0.096 38.215 38.460 -0.250 0.000 0.982 75 Y HN 0.068 nan 8.280 nan 0.000 0.515 76 K N -0.264 119.929 120.400 -0.346 0.000 2.097 76 K HA -0.263 4.056 4.320 -0.001 0.000 0.206 76 K C 2.202 178.622 176.600 -0.301 0.000 1.049 76 K CA 1.654 57.704 56.287 -0.395 0.000 0.933 76 K CB -0.250 31.938 32.500 -0.520 0.000 0.717 76 K HN 0.457 nan 8.250 nan 0.000 0.442 77 Q N 0.959 120.615 119.800 -0.239 0.000 2.084 77 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 77 Q C 1.298 177.193 176.000 -0.174 0.000 0.978 77 Q CA 1.381 57.083 55.803 -0.168 0.000 0.844 77 Q CB 0.135 28.801 28.738 -0.120 0.000 0.898 77 Q HN 0.221 nan 8.270 nan 0.000 0.426 78 N N 0.541 119.112 118.700 -0.214 0.000 2.467 78 N HA -0.001 4.739 4.740 -0.001 0.000 0.184 78 N C -0.413 174.927 175.510 -0.283 0.000 1.106 78 N CA 0.451 53.371 53.050 -0.215 0.000 0.892 78 N CB 0.326 38.698 38.487 -0.191 0.000 0.969 78 N HN 0.229 nan 8.380 nan 0.000 0.454 79 N N 1.193 119.683 118.700 -0.351 0.000 2.723 79 N HA 0.184 4.924 4.740 -0.001 0.000 0.290 79 N C -2.750 172.607 175.510 -0.256 0.000 1.882 79 N CA -0.767 52.083 53.050 -0.333 0.000 0.851 79 N CB 1.900 40.086 38.487 -0.502 0.000 1.234 79 N HN 0.117 nan 8.380 nan 0.000 0.491 80 P HA 0.118 nan 4.420 nan 0.000 0.271 80 P C 0.078 177.205 177.300 -0.288 0.000 1.218 80 P CA -0.059 62.907 63.100 -0.223 0.000 0.780 80 P CB 1.333 32.936 31.700 -0.162 0.000 0.901 81 L N 3.970 124.918 121.223 -0.459 0.000 2.375 81 L HA 0.322 4.662 4.340 -0.001 0.000 0.271 81 L C -1.678 174.707 176.870 -0.808 0.000 1.107 81 L CA -2.069 52.394 54.840 -0.629 0.000 0.806 81 L CB 0.746 42.367 42.059 -0.731 0.000 1.146 81 L HN 0.227 nan 8.230 nan 0.000 0.447 82 P HA 0.089 nan 4.420 nan 0.000 0.238 82 P C 0.028 177.114 177.300 -0.358 0.000 1.794 82 P CA -0.283 62.577 63.100 -0.401 0.000 1.088 82 P CB 0.017 31.553 31.700 -0.273 0.000 1.923 83 Y N 1.521 121.694 120.300 -0.211 0.000 2.207 83 Y HA -0.213 4.337 4.550 -0.001 0.000 0.287 83 Y C 2.233 178.158 175.900 0.041 0.000 1.156 83 Y CA 1.618 59.583 58.100 -0.225 0.000 1.182 83 Y CB -0.877 37.293 38.460 -0.483 0.000 0.979 83 Y HN 0.188 nan 8.280 nan 0.000 0.521 84 K N 0.046 120.541 120.400 0.158 0.000 2.211 84 K HA -0.157 4.163 4.320 -0.001 0.000 0.203 84 K C 1.673 178.323 176.600 0.083 0.000 1.050 84 K CA 1.519 57.891 56.287 0.142 0.000 0.945 84 K CB -0.151 32.402 32.500 0.088 0.000 0.732 84 K HN 0.478 nan 8.250 nan 0.000 0.451 85 E N 0.272 120.482 120.200 0.017 0.000 2.371 85 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 85 E C 1.412 177.993 176.600 -0.031 0.000 1.012 85 E CA 0.534 56.925 56.400 -0.015 0.000 0.860 85 E CB 0.259 29.930 29.700 -0.048 0.000 0.811 85 E HN 0.255 nan 8.360 nan 0.000 0.502 86 L N 0.706 121.917 121.223 -0.020 0.000 2.664 86 L HA 0.280 4.620 4.340 -0.001 0.000 0.233 86 L C 0.952 177.771 176.870 -0.085 0.000 1.113 86 L CA -0.403 54.389 54.840 -0.079 0.000 0.896 86 L CB 0.589 42.553 42.059 -0.159 0.000 1.163 86 L HN 0.096 nan 8.230 nan 0.000 0.497 87 I N 0.997 121.616 120.570 0.080 0.000 2.775 87 I HA -0.088 4.082 4.170 -0.001 0.000 0.290 87 I C -0.066 175.905 176.117 -0.244 0.000 1.203 87 I CA -0.140 61.048 61.300 -0.187 0.000 1.433 87 I CB 0.476 38.406 38.000 -0.117 0.000 1.354 87 I HN -0.159 nan 8.210 nan 0.000 0.579 88 F N 9.080 128.929 119.950 -0.169 0.000 2.506 88 F HA 0.186 4.712 4.527 -0.001 0.000 0.351 88 F C -1.034 174.707 175.800 -0.099 0.000 1.136 88 F CA -1.502 56.441 58.000 -0.095 0.000 1.298 88 F CB -0.253 38.691 39.000 -0.092 0.000 1.145 88 F HN 0.451 nan 8.300 nan 0.000 0.593 89 P HA -0.107 nan 4.420 nan 0.000 0.230 89 P C 0.166 177.478 177.300 0.020 0.000 1.158 89 P CA 1.083 64.218 63.100 0.058 0.000 0.769 89 P CB 0.026 31.766 31.700 0.066 0.000 0.807 90 D N -1.627 118.782 120.400 0.015 0.000 2.395 90 D HA 0.011 4.651 4.640 -0.001 0.000 0.213 90 D C 1.539 177.780 176.300 -0.099 0.000 1.110 90 D CA -0.309 53.667 54.000 -0.039 0.000 0.835 90 D CB -0.899 39.876 40.800 -0.043 0.000 0.965 90 D HN -0.068 nan 8.370 nan 0.000 0.505 91 V N 0.954 120.798 119.914 -0.117 0.000 2.233 91 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 91 V C 2.621 178.529 176.094 -0.309 0.000 1.050 91 V CA 1.490 63.649 62.300 -0.235 0.000 1.010 91 V CB -0.523 31.135 31.823 -0.275 0.000 0.637 91 V HN 0.247 nan 8.190 nan 0.000 0.444 92 L N -0.216 120.871 121.223 -0.226 0.000 2.083 92 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 92 L C 2.605 179.356 176.870 -0.198 0.000 1.083 92 L CA 1.991 56.692 54.840 -0.232 0.000 0.752 92 L CB -0.664 41.360 42.059 -0.058 0.000 0.899 92 L HN 0.375 nan 8.230 nan 0.000 0.433 93 K N 0.279 120.601 120.400 -0.130 0.000 2.009 93 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 93 K C 1.996 178.521 176.600 -0.125 0.000 1.049 93 K CA 1.813 58.044 56.287 -0.093 0.000 0.929 93 K CB -0.065 32.396 32.500 -0.065 0.000 0.714 93 K HN 0.073 nan 8.250 nan 0.000 0.440 94 V N 1.763 121.577 119.914 -0.167 0.000 2.307 94 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 94 V C 2.399 178.361 176.094 -0.219 0.000 1.045 94 V CA 1.614 63.821 62.300 -0.156 0.000 1.024 94 V CB -0.353 31.381 31.823 -0.148 0.000 0.651 94 V HN 0.336 nan 8.190 nan 0.000 0.449 95 L N -0.034 120.923 121.223 -0.443 0.000 2.046 95 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 95 L C 2.272 178.912 176.870 -0.385 0.000 1.077 95 L CA 2.055 56.496 54.840 -0.665 0.000 0.747 95 L CB -0.818 40.344 42.059 -1.494 0.000 0.896 95 L HN 0.426 nan 8.230 nan 0.000 0.432 96 N N -0.434 118.127 118.700 -0.232 0.000 2.166 96 N HA -0.234 4.506 4.740 -0.001 0.000 0.186 96 N C 1.796 177.324 175.510 0.030 0.000 1.019 96 N CA 1.100 54.195 53.050 0.076 0.000 0.856 96 N CB 0.006 38.549 38.487 0.095 0.000 0.993 96 N HN 0.236 nan 8.380 nan 0.000 0.426 97 E N 0.621 120.806 120.200 -0.024 0.000 2.047 97 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 97 E C 1.762 178.364 176.600 0.003 0.000 0.987 97 E CA 0.771 57.165 56.400 -0.011 0.000 0.799 97 E CB -0.257 29.428 29.700 -0.025 0.000 0.752 97 E HN 0.067 nan 8.360 nan 0.000 0.449 98 V N 1.177 121.093 119.914 0.004 0.000 2.332 98 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 98 V C 2.525 178.646 176.094 0.046 0.000 1.055 98 V CA 2.220 64.542 62.300 0.036 0.000 1.038 98 V CB -0.564 31.313 31.823 0.089 0.000 0.651 98 V HN 0.303 nan 8.190 nan 0.000 0.450 99 K N -0.106 120.332 120.400 0.062 0.000 2.057 99 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 99 K C 2.359 178.990 176.600 0.051 0.000 1.049 99 K CA 1.762 58.098 56.287 0.082 0.000 0.931 99 K CB -0.208 32.387 32.500 0.157 0.000 0.714 99 K HN 0.427 nan 8.250 nan 0.000 0.440 100 S N 1.033 116.759 115.700 0.043 0.000 2.399 100 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 100 S C 1.533 176.143 174.600 0.016 0.000 1.022 100 S CA 1.059 59.274 58.200 0.025 0.000 0.983 100 S CB -0.068 63.144 63.200 0.021 0.000 0.803 100 S HN 0.396 nan 8.310 nan 0.000 0.480 101 Q N -0.171 119.639 119.800 0.015 0.000 2.482 101 Q HA 0.170 4.509 4.340 -0.001 0.000 0.209 101 Q C 1.262 177.269 176.000 0.011 0.000 0.961 101 Q CA 0.379 56.187 55.803 0.008 0.000 0.945 101 Q CB 0.119 28.858 28.738 0.002 0.000 1.012 101 Q HN 0.619 nan 8.270 nan 0.000 0.515 102 G N 0.780 109.591 108.800 0.019 0.000 2.136 102 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.242 102 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.242 102 G C -0.261 174.654 174.900 0.024 0.000 0.989 102 G CA -0.284 44.828 45.100 0.020 0.000 0.682 102 G HN 0.147 nan 8.290 nan 0.000 0.522 103 L N 0.924 122.165 121.223 0.030 0.000 2.395 103 L HA 0.473 4.813 4.340 -0.001 0.000 0.269 103 L C 0.995 177.897 176.870 0.054 0.000 1.133 103 L CA -0.123 54.738 54.840 0.035 0.000 0.812 103 L CB 0.697 42.774 42.059 0.030 0.000 1.125 103 L HN 0.293 nan 8.230 nan 0.000 0.452 104 E N 2.805 123.039 120.200 0.057 0.000 2.383 104 E HA 0.399 4.749 4.350 -0.001 0.000 0.264 104 E C -0.907 175.764 176.600 0.119 0.000 1.050 104 E CA -0.071 56.379 56.400 0.083 0.000 0.896 104 E CB 0.968 30.713 29.700 0.076 0.000 0.982 104 E HN 0.353 nan 8.360 nan 0.000 0.424 105 I N 1.019 121.696 120.570 0.177 0.000 2.533 105 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 105 I C 0.199 176.569 176.117 0.421 0.000 1.056 105 I CA -0.810 60.667 61.300 0.295 0.000 1.057 105 I CB 2.133 40.301 38.000 0.281 0.000 1.240 105 I HN 0.475 nan 8.210 nan 0.000 0.423 106 G N 4.892 113.951 108.800 0.431 0.000 2.473 106 G HA2 0.750 4.709 3.960 -0.001 0.000 0.321 106 G HA3 0.750 4.709 3.960 -0.001 0.000 0.321 106 G C -1.836 173.275 174.900 0.352 0.000 1.200 106 G CA -0.537 44.788 45.100 0.375 0.000 0.963 106 G HN 0.400 nan 8.290 nan 0.000 0.483 107 L N 0.863 122.110 121.223 0.041 0.000 2.385 107 L HA 0.878 5.218 4.340 -0.001 0.000 0.273 107 L C -0.132 176.699 176.870 -0.064 0.000 0.990 107 L CA -0.554 54.164 54.840 -0.203 0.000 0.821 107 L CB 1.717 43.205 42.059 -0.952 0.000 1.279 107 L HN 0.892 nan 8.230 nan 0.000 0.412 108 A N 3.008 125.835 122.820 0.013 0.000 2.454 108 A HA 0.938 5.258 4.320 -0.001 0.000 0.302 108 A C -1.084 176.485 177.584 -0.025 0.000 1.079 108 A CA -0.352 51.675 52.037 -0.016 0.000 0.731 108 A CB 1.949 20.931 19.000 -0.030 0.000 1.299 108 A HN 0.751 nan 8.150 nan 0.000 0.413 109 S N -0.773 114.887 115.700 -0.065 0.000 2.537 109 S HA 0.456 4.926 4.470 -0.001 0.000 0.271 109 S C 0.739 175.297 174.600 -0.070 0.000 1.148 109 S CA 0.293 58.462 58.200 -0.053 0.000 0.868 109 S CB 1.303 64.476 63.200 -0.046 0.000 1.115 109 S HN 1.846 nan 8.310 nan 0.000 0.461 110 S N 2.052 117.705 115.700 -0.079 0.000 2.515 110 S HA 0.123 4.592 4.470 -0.001 0.000 0.231 110 S C 0.763 175.354 174.600 -0.014 0.000 0.987 110 S CA 0.192 58.352 58.200 -0.067 0.000 0.936 110 S CB -0.301 62.838 63.200 -0.103 0.000 0.766 110 S HN 0.562 nan 8.310 nan 0.000 0.528 111 S N 2.441 118.145 115.700 0.007 0.000 2.568 111 S HA 0.335 4.804 4.470 -0.001 0.000 0.282 111 S C 0.612 175.218 174.600 0.011 0.000 1.338 111 S CA -0.225 58.036 58.200 0.101 0.000 1.045 111 S CB 0.881 64.157 63.200 0.126 0.000 0.873 111 S HN 0.631 nan 8.310 nan 0.000 0.516 112 V N 1.699 121.617 119.914 0.007 0.000 2.999 112 V HA 0.222 4.342 4.120 -0.001 0.000 0.307 112 V C 1.403 177.417 176.094 -0.134 0.000 1.084 112 V CA -0.249 62.015 62.300 -0.059 0.000 1.155 112 V CB 0.222 32.011 31.823 -0.058 0.000 0.975 112 V HN 0.828 nan 8.190 nan 0.000 0.490 113 K N 3.234 123.511 120.400 -0.204 0.000 2.097 113 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 113 K C 2.092 178.437 176.600 -0.425 0.000 1.049 113 K CA 2.055 58.095 56.287 -0.411 0.000 0.933 113 K CB -0.922 31.293 32.500 -0.476 0.000 0.717 113 K HN 0.996 nan 8.250 nan 0.000 0.442 114 A N 0.946 123.664 122.820 -0.171 0.000 1.908 114 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 114 A C 1.694 179.267 177.584 -0.018 0.000 1.181 114 A CA 2.177 54.201 52.037 -0.021 0.000 0.627 114 A CB -0.702 18.299 19.000 0.002 0.000 0.818 114 A HN 0.380 nan 8.150 nan 0.000 0.445 115 D N 0.014 120.381 120.400 -0.056 0.000 2.097 115 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 115 D C 1.884 178.082 176.300 -0.169 0.000 0.984 115 D CA 1.223 55.212 54.000 -0.018 0.000 0.826 115 D CB -0.393 40.434 40.800 0.046 0.000 0.973 115 D HN 0.533 nan 8.370 nan 0.000 0.460 116 I N 0.281 120.719 120.570 -0.221 0.000 2.163 116 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 116 I C 2.153 178.186 176.117 -0.140 0.000 1.085 116 I CA 0.827 61.964 61.300 -0.271 0.000 1.347 116 I CB -0.288 37.530 38.000 -0.304 0.000 1.044 116 I HN -0.096 nan 8.210 nan 0.000 0.408 117 F N 1.020 120.906 119.950 -0.107 0.000 2.126 117 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 117 F C 2.726 178.479 175.800 -0.078 0.000 1.096 117 F CA 1.390 59.349 58.000 -0.068 0.000 1.255 117 F CB -0.982 37.995 39.000 -0.039 0.000 0.997 117 F HN 0.005 nan 8.300 nan 0.000 0.479 118 R N 0.302 120.860 120.500 0.097 0.000 2.066 118 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 118 R C 2.384 178.639 176.300 -0.074 0.000 1.131 118 R CA 1.307 57.429 56.100 0.036 0.000 0.955 118 R CB -0.474 29.868 30.300 0.070 0.000 0.851 118 R HN 0.180 nan 8.270 nan 0.000 0.432 119 A N 1.204 123.792 122.820 -0.387 0.000 1.908 119 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 119 A C 2.201 179.705 177.584 -0.133 0.000 1.181 119 A CA 1.470 53.087 52.037 -0.701 0.000 0.627 119 A CB -0.636 17.434 19.000 -1.551 0.000 0.818 119 A HN 0.359 nan 8.150 nan 0.000 0.445 120 L N -1.158 120.063 121.223 -0.002 0.000 2.017 120 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 120 L C 2.707 179.665 176.870 0.146 0.000 1.073 120 L CA 1.904 56.844 54.840 0.167 0.000 0.745 120 L CB -0.560 41.631 42.059 0.220 0.000 0.894 120 L HN 0.589 nan 8.230 nan 0.000 0.432 121 E N 0.437 120.693 120.200 0.094 0.000 2.072 121 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 121 E C 2.017 178.661 176.600 0.072 0.000 0.985 121 E CA 1.092 57.532 56.400 0.066 0.000 0.801 121 E CB 0.106 29.827 29.700 0.035 0.000 0.750 121 E HN 0.453 nan 8.360 nan 0.000 0.452 122 E N -0.056 120.190 120.200 0.076 0.000 2.204 122 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 122 E C 1.167 177.836 176.600 0.116 0.000 0.990 122 E CA 0.684 57.136 56.400 0.087 0.000 0.821 122 E CB 0.055 29.814 29.700 0.098 0.000 0.750 122 E HN 0.270 nan 8.360 nan 0.000 0.477 123 N N 0.269 119.062 118.700 0.157 0.000 2.203 123 N HA 0.101 4.841 4.740 -0.001 0.000 0.207 123 N C -0.640 174.972 175.510 0.170 0.000 1.130 123 N CA -0.003 53.159 53.050 0.187 0.000 0.861 123 N CB 0.686 39.350 38.487 0.295 0.000 1.005 123 N HN 0.026 nan 8.380 nan 0.000 0.507 124 R N 0.747 121.331 120.500 0.141 0.000 3.333 124 R HA -0.145 4.194 4.340 -0.001 0.000 0.256 124 R C 0.217 176.629 176.300 0.187 0.000 1.010 124 R CA 0.303 56.474 56.100 0.119 0.000 0.680 124 R CB -2.119 28.229 30.300 0.080 0.000 1.102 124 R HN 0.288 nan 8.270 nan 0.000 0.440 125 L N -0.650 120.730 121.223 0.261 0.000 2.693 125 L HA 0.039 4.379 4.340 -0.001 0.000 0.235 125 L C 2.078 179.181 176.870 0.389 0.000 1.127 125 L CA -0.016 55.093 54.840 0.447 0.000 0.914 125 L CB 0.055 42.417 42.059 0.505 0.000 1.193 125 L HN 0.255 nan 8.230 nan 0.000 0.502 126 Q N 0.847 120.774 119.800 0.211 0.000 2.135 126 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 126 Q C 2.219 178.265 176.000 0.076 0.000 0.981 126 Q CA 1.745 57.655 55.803 0.179 0.000 0.856 126 Q CB -0.283 28.501 28.738 0.076 0.000 0.902 126 Q HN 0.589 nan 8.270 nan 0.000 0.425 127 G N -0.938 107.774 108.800 -0.147 0.000 2.679 127 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.212 127 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.212 127 G C 0.747 175.414 174.900 -0.389 0.000 1.137 127 G CA 0.096 45.023 45.100 -0.289 0.000 0.787 127 G HN 0.201 nan 8.290 nan 0.000 0.534 128 F N -0.244 119.572 119.950 -0.223 0.000 2.416 128 F HA 0.359 4.886 4.527 -0.001 0.000 0.296 128 F C 0.426 175.933 175.800 -0.487 0.000 1.099 128 F CA -0.383 57.325 58.000 -0.486 0.000 1.427 128 F CB 0.008 38.476 39.000 -0.887 0.000 1.079 128 F HN -0.092 nan 8.300 nan 0.000 0.536 129 F N 0.781 120.864 119.950 0.223 0.000 2.411 129 F HA 0.256 4.783 4.527 -0.001 0.000 0.352 129 F C 1.245 177.126 175.800 0.135 0.000 1.123 129 F CA -1.338 56.776 58.000 0.191 0.000 1.044 129 F CB 0.541 39.658 39.000 0.195 0.000 1.135 129 F HN -0.123 nan 8.300 nan 0.000 0.461 130 D N 2.315 122.890 120.400 0.291 0.000 2.144 130 D HA -0.037 4.603 4.640 -0.001 0.000 0.200 130 D C 0.580 176.998 176.300 0.196 0.000 0.978 130 D CA 1.605 55.722 54.000 0.194 0.000 0.833 130 D CB 0.577 41.468 40.800 0.152 0.000 0.961 130 D HN 0.087 nan 8.370 nan 0.000 0.470 131 I N 0.815 121.526 120.570 0.235 0.000 2.619 131 I HA 0.229 4.399 4.170 -0.001 0.000 0.292 131 I C -0.644 175.574 176.117 0.169 0.000 1.100 131 I CA -0.721 60.688 61.300 0.181 0.000 1.043 131 I CB 2.580 40.671 38.000 0.150 0.000 1.239 131 I HN -0.376 nan 8.210 nan 0.000 0.420 132 V N 6.721 126.709 119.914 0.123 0.000 2.577 132 V HA 0.569 4.689 4.120 -0.001 0.000 0.303 132 V C -0.398 175.708 176.094 0.020 0.000 1.042 132 V CA -0.480 61.842 62.300 0.037 0.000 0.872 132 V CB 2.587 34.449 31.823 0.064 0.000 0.998 132 V HN 0.455 nan 8.190 nan 0.000 0.423 133 L N 3.222 124.443 121.223 -0.003 0.000 2.408 133 L HA 0.690 5.029 4.340 -0.001 0.000 0.268 133 L C -0.198 176.668 176.870 -0.006 0.000 0.986 133 L CA -0.374 54.491 54.840 0.042 0.000 0.820 133 L CB 2.413 44.568 42.059 0.161 0.000 1.303 133 L HN 0.661 nan 8.230 nan 0.000 0.411 134 S N 0.536 116.229 115.700 -0.012 0.000 2.501 134 S HA 0.464 4.933 4.470 -0.001 0.000 0.301 134 S C 1.088 175.748 174.600 0.099 0.000 1.096 134 S CA -0.033 58.148 58.200 -0.031 0.000 1.063 134 S CB 1.752 64.874 63.200 -0.129 0.000 1.042 134 S HN 0.807 nan 8.310 nan 0.000 0.494 135 G N 2.269 111.116 108.800 0.078 0.000 2.485 135 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.221 135 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.221 135 G C 1.046 176.014 174.900 0.112 0.000 1.115 135 G CA 0.995 46.178 45.100 0.139 0.000 0.751 135 G HN 0.875 nan 8.290 nan 0.000 0.567 136 E N 0.504 120.713 120.200 0.016 0.000 2.219 136 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 136 E C 1.988 178.531 176.600 -0.096 0.000 0.998 136 E CA 1.098 57.480 56.400 -0.030 0.000 0.818 136 E CB -0.076 29.587 29.700 -0.061 0.000 0.741 136 E HN 0.657 nan 8.360 nan 0.000 0.477 137 E N -0.901 119.173 120.200 -0.210 0.000 2.502 137 E HA 0.013 4.363 4.350 -0.001 0.000 0.194 137 E C -0.547 175.605 176.600 -0.746 0.000 1.062 137 E CA -0.004 56.089 56.400 -0.512 0.000 0.867 137 E CB 0.239 29.496 29.700 -0.739 0.000 0.888 137 E HN 0.113 nan 8.360 nan 0.000 0.510 138 F N 0.271 120.194 119.950 -0.046 0.000 2.551 138 F HA 0.266 4.793 4.527 -0.000 0.000 0.316 138 F C 1.207 176.988 175.800 -0.032 0.000 1.089 138 F CA -1.103 56.872 58.000 -0.042 0.000 0.915 138 F CB 1.544 40.506 39.000 -0.062 0.000 1.186 138 F HN -0.347 nan 8.300 nan 0.000 0.456 139 K N 0.797 121.289 120.400 0.154 0.000 2.057 139 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 139 K C -0.084 176.563 176.600 0.077 0.000 1.049 139 K CA 1.363 57.704 56.287 0.089 0.000 0.931 139 K CB 0.167 32.709 32.500 0.070 0.000 0.714 139 K HN 0.499 nan 8.250 nan 0.000 0.440 140 E N 1.979 122.229 120.200 0.083 0.000 2.130 140 E HA 0.128 4.478 4.350 -0.001 0.000 0.284 140 E C -0.738 175.853 176.600 -0.015 0.000 1.018 140 E CA -0.167 56.245 56.400 0.019 0.000 0.817 140 E CB 1.748 31.445 29.700 -0.005 0.000 1.078 140 E HN 0.138 nan 8.360 nan 0.000 0.396 141 S N 2.519 118.197 115.700 -0.037 0.000 2.585 141 S HA 0.105 4.574 4.470 -0.001 0.000 0.273 141 S C 0.475 175.011 174.600 -0.106 0.000 1.339 141 S CA -0.495 57.661 58.200 -0.074 0.000 1.028 141 S CB 0.768 63.910 63.200 -0.097 0.000 0.906 141 S HN 0.252 nan 8.310 nan 0.000 0.528 142 K N 2.855 123.177 120.400 -0.130 0.000 2.485 142 K HA 0.031 4.351 4.320 -0.001 0.000 0.277 142 K C -1.589 174.938 176.600 -0.121 0.000 0.990 142 K CA -0.963 55.250 56.287 -0.123 0.000 0.994 142 K CB 0.093 32.522 32.500 -0.119 0.000 0.906 142 K HN 0.396 nan 8.250 nan 0.000 0.488 143 P HA -0.102 nan 4.420 nan 0.000 0.245 143 P C -0.358 176.910 177.300 -0.055 0.000 1.212 143 P CA 0.287 63.349 63.100 -0.063 0.000 0.774 143 P CB 0.127 31.794 31.700 -0.055 0.000 0.999 144 N N 2.464 121.121 118.700 -0.071 0.000 2.458 144 N HA -0.009 4.731 4.740 -0.001 0.000 0.258 144 N C -1.316 174.143 175.510 -0.085 0.000 1.219 144 N CA -0.834 52.175 53.050 -0.068 0.000 0.902 144 N CB 1.020 39.465 38.487 -0.069 0.000 1.076 144 N HN 0.030 nan 8.380 nan 0.000 0.455 145 P HA -0.020 nan 4.420 nan 0.000 0.245 145 P C 0.699 177.921 177.300 -0.130 0.000 1.212 145 P CA 0.395 63.471 63.100 -0.040 0.000 0.774 145 P CB 0.488 32.185 31.700 -0.005 0.000 0.999 146 E N 1.201 121.280 120.200 -0.201 0.000 2.086 146 E HA -0.209 4.141 4.350 -0.001 0.000 0.200 146 E C 1.897 178.132 176.600 -0.609 0.000 1.012 146 E CA 1.194 57.414 56.400 -0.300 0.000 0.812 146 E CB -1.268 28.289 29.700 -0.237 0.000 0.743 146 E HN 0.232 nan 8.360 nan 0.000 0.453 147 I N -0.697 119.342 120.570 -0.885 0.000 2.208 147 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 147 I C 1.562 177.332 176.117 -0.578 0.000 1.097 147 I CA 1.432 62.045 61.300 -1.145 0.000 1.363 147 I CB -0.086 37.339 38.000 -0.957 0.000 1.051 147 I HN 0.186 nan 8.210 nan 0.000 0.413 148 Y N 0.564 120.706 120.300 -0.263 0.000 2.263 148 Y HA -0.083 4.467 4.550 -0.001 0.000 0.292 148 Y C 2.266 178.100 175.900 -0.111 0.000 1.130 148 Y CA 1.010 59.024 58.100 -0.144 0.000 1.179 148 Y CB -0.649 37.746 38.460 -0.108 0.000 0.998 148 Y HN 0.125 nan 8.280 nan 0.000 0.532 149 L N -1.061 120.171 121.223 0.015 0.000 2.083 149 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 149 L C 2.197 179.070 176.870 0.006 0.000 1.083 149 L CA 1.675 56.518 54.840 0.004 0.000 0.752 149 L CB -0.841 41.207 42.059 -0.018 0.000 0.899 149 L HN 0.171 nan 8.230 nan 0.000 0.433 150 T N -0.277 114.255 114.554 -0.037 0.000 2.812 150 T HA -0.094 4.256 4.350 -0.001 0.000 0.264 150 T C 2.065 176.812 174.700 0.079 0.000 1.042 150 T CA 1.125 63.254 62.100 0.048 0.000 1.140 150 T CB -0.173 68.777 68.868 0.136 0.000 0.870 150 T HN 0.428 nan 8.240 nan 0.000 0.445 151 A N 1.546 124.406 122.820 0.066 0.000 1.883 151 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 151 A C 2.291 179.930 177.584 0.093 0.000 1.186 151 A CA 1.345 53.445 52.037 0.105 0.000 0.624 151 A CB -0.953 18.140 19.000 0.154 0.000 0.822 151 A HN 0.473 nan 8.150 nan 0.000 0.444 152 L N -0.659 120.610 121.223 0.076 0.000 2.012 152 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 152 L C 2.666 179.567 176.870 0.052 0.000 1.073 152 L CA 2.063 56.936 54.840 0.055 0.000 0.748 152 L CB -0.483 41.599 42.059 0.037 0.000 0.891 152 L HN 0.506 nan 8.230 nan 0.000 0.431 153 K N 0.104 120.536 120.400 0.054 0.000 2.026 153 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 153 K C 2.130 178.765 176.600 0.059 0.000 1.048 153 K CA 1.603 57.921 56.287 0.052 0.000 0.929 153 K CB -0.032 32.501 32.500 0.054 0.000 0.713 153 K HN 0.361 nan 8.250 nan 0.000 0.439 154 Q N 0.164 120.008 119.800 0.073 0.000 2.172 154 Q HA -0.064 4.276 4.340 -0.001 0.000 0.200 154 Q C 2.072 178.117 176.000 0.075 0.000 0.964 154 Q CA 0.962 56.811 55.803 0.077 0.000 0.855 154 Q CB 0.082 28.876 28.738 0.094 0.000 0.918 154 Q HN 0.352 nan 8.270 nan 0.000 0.444 155 L N 0.565 121.834 121.223 0.077 0.000 2.478 155 L HA -0.036 4.304 4.340 -0.001 0.000 0.223 155 L C 0.359 177.263 176.870 0.056 0.000 1.140 155 L CA -0.066 54.819 54.840 0.074 0.000 0.842 155 L CB -0.271 41.835 42.059 0.079 0.000 0.953 155 L HN 0.299 nan 8.230 nan 0.000 0.452 156 N N 0.172 118.902 118.700 0.049 0.000 2.714 156 N HA -0.204 4.535 4.740 -0.001 0.000 0.253 156 N C -0.877 174.652 175.510 0.032 0.000 1.024 156 N CA 0.562 53.635 53.050 0.038 0.000 0.726 156 N CB -0.762 37.746 38.487 0.035 0.000 0.908 156 N HN 0.111 nan 8.380 nan 0.000 0.542 157 V N 1.073 121.006 119.914 0.031 0.000 2.709 157 V HA 0.454 4.574 4.120 -0.001 0.000 0.308 157 V C -0.080 176.024 176.094 0.017 0.000 1.062 157 V CA -0.648 61.666 62.300 0.023 0.000 0.901 157 V CB 1.824 33.661 31.823 0.023 0.000 1.003 157 V HN 0.381 nan 8.190 nan 0.000 0.425 158 Q N 5.409 125.215 119.800 0.011 0.000 2.340 158 Q HA 0.535 4.874 4.340 -0.001 0.000 0.249 158 Q C 1.083 177.083 176.000 -0.000 0.000 0.957 158 Q CA 0.224 56.030 55.803 0.006 0.000 0.882 158 Q CB 1.575 30.315 28.738 0.005 0.000 1.235 158 Q HN 0.918 nan 8.270 nan 0.000 0.439 159 A N 2.565 125.382 122.820 -0.004 0.000 1.917 159 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 159 A C 2.200 179.774 177.584 -0.017 0.000 1.182 159 A CA 2.242 54.270 52.037 -0.015 0.000 0.633 159 A CB -1.157 17.833 19.000 -0.017 0.000 0.819 159 A HN 0.975 nan 8.150 nan 0.000 0.448 160 S N -0.759 114.934 115.700 -0.011 0.000 2.500 160 S HA -0.076 4.393 4.470 -0.001 0.000 0.239 160 S C 1.406 176.001 174.600 -0.008 0.000 0.989 160 S CA 1.056 59.251 58.200 -0.009 0.000 0.951 160 S CB -0.266 62.931 63.200 -0.006 0.000 0.759 160 S HN 0.634 nan 8.310 nan 0.000 0.523 161 R N 0.703 121.198 120.500 -0.009 0.000 2.577 161 R HA 0.551 4.890 4.340 -0.001 0.000 0.344 161 R C 0.042 176.333 176.300 -0.016 0.000 1.037 161 R CA 0.218 56.312 56.100 -0.009 0.000 1.102 161 R CB 0.862 31.160 30.300 -0.004 0.000 1.313 161 R HN 0.430 nan 8.270 nan 0.000 0.561 162 A N 0.927 123.732 122.820 -0.024 0.000 2.354 162 A HA 0.777 5.097 4.320 -0.001 0.000 0.321 162 A C -0.891 176.659 177.584 -0.057 0.000 1.125 162 A CA -0.585 51.427 52.037 -0.042 0.000 0.799 162 A CB 1.289 20.264 19.000 -0.042 0.000 1.293 162 A HN 0.138 nan 8.150 nan 0.000 0.452 163 L N 0.943 122.111 121.223 -0.091 0.000 2.401 163 L HA 0.570 4.910 4.340 -0.001 0.000 0.266 163 L C -1.116 175.647 176.870 -0.179 0.000 0.991 163 L CA -0.413 54.369 54.840 -0.098 0.000 0.818 163 L CB 2.092 44.085 42.059 -0.110 0.000 1.321 163 L HN 0.610 nan 8.230 nan 0.000 0.413 164 I N 3.547 124.008 120.570 -0.182 0.000 2.404 164 I HA 0.363 4.533 4.170 -0.001 0.000 0.293 164 I C -0.633 175.382 176.117 -0.169 0.000 0.992 164 I CA -0.630 60.506 61.300 -0.274 0.000 1.149 164 I CB 2.110 39.816 38.000 -0.489 0.000 1.315 164 I HN 0.290 nan 8.210 nan 0.000 0.446 165 I N 6.054 126.513 120.570 -0.186 0.000 2.328 165 I HA 0.421 4.590 4.170 -0.001 0.000 0.287 165 I C 0.220 176.367 176.117 0.050 0.000 1.012 165 I CA -0.256 61.017 61.300 -0.044 0.000 1.195 165 I CB 0.715 38.683 38.000 -0.054 0.000 1.350 165 I HN 0.569 nan 8.210 nan 0.000 0.464 166 E N 4.493 124.727 120.200 0.057 0.000 2.412 166 E HA 0.373 4.723 4.350 -0.001 0.000 0.255 166 E C -0.030 176.621 176.600 0.085 0.000 0.933 166 E CA -0.206 56.241 56.400 0.078 0.000 0.823 166 E CB 2.615 32.340 29.700 0.041 0.000 1.352 166 E HN 0.617 nan 8.360 nan 0.000 0.406 167 D N -1.851 118.599 120.400 0.082 0.000 2.212 167 D HA -0.038 4.602 4.640 -0.001 0.000 0.311 167 D C 0.454 176.787 176.300 0.055 0.000 1.091 167 D CA 0.060 54.107 54.000 0.079 0.000 0.910 167 D CB -0.154 40.714 40.800 0.113 0.000 1.707 167 D HN 0.190 nan 8.370 nan 0.000 0.522 168 S N -0.018 115.703 115.700 0.035 0.000 2.632 168 S HA 0.255 4.724 4.470 -0.001 0.000 0.271 168 S C 1.139 175.740 174.600 0.002 0.000 1.260 168 S CA -0.370 57.833 58.200 0.006 0.000 1.010 168 S CB 2.653 65.836 63.200 -0.028 0.000 0.965 168 S HN 0.149 nan 8.310 nan 0.000 0.534 169 E N 1.509 121.706 120.200 -0.006 0.000 2.058 169 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 169 E C 1.725 178.312 176.600 -0.022 0.000 0.997 169 E CA 1.490 57.883 56.400 -0.012 0.000 0.801 169 E CB -0.124 29.571 29.700 -0.008 0.000 0.746 169 E HN 0.749 nan 8.360 nan 0.000 0.450 170 K N -0.674 119.704 120.400 -0.036 0.000 2.097 170 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 170 K C 2.134 178.724 176.600 -0.016 0.000 1.050 170 K CA 0.947 57.205 56.287 -0.049 0.000 0.938 170 K CB -0.176 32.266 32.500 -0.096 0.000 0.718 170 K HN 0.213 nan 8.250 nan 0.000 0.442 171 G N 1.510 110.315 108.800 0.007 0.000 2.404 171 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 171 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 171 G C 1.510 176.472 174.900 0.103 0.000 1.174 171 G CA 0.597 45.749 45.100 0.086 0.000 0.780 171 G HN 0.114 nan 8.290 nan 0.000 0.537 172 I N 1.500 122.087 120.570 0.029 0.000 2.163 172 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 172 I C 3.314 179.418 176.117 -0.022 0.000 1.085 172 I CA 1.127 62.416 61.300 -0.018 0.000 1.347 172 I CB -0.231 37.748 38.000 -0.036 0.000 1.044 172 I HN 0.246 nan 8.210 nan 0.000 0.408 173 A N 0.652 123.465 122.820 -0.012 0.000 1.908 173 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 173 A C 2.538 180.124 177.584 0.004 0.000 1.181 173 A CA 1.988 54.014 52.037 -0.018 0.000 0.627 173 A CB -0.908 18.078 19.000 -0.024 0.000 0.818 173 A HN 0.455 nan 8.150 nan 0.000 0.445 174 A N -0.586 122.263 122.820 0.048 0.000 1.902 174 A HA 0.113 4.433 4.320 -0.001 0.000 0.217 174 A C 2.398 180.085 177.584 0.171 0.000 1.181 174 A CA 1.990 54.094 52.037 0.111 0.000 0.623 174 A CB -1.325 17.760 19.000 0.141 0.000 0.818 174 A HN 0.716 nan 8.150 nan 0.000 0.443 175 G N -0.687 108.162 108.800 0.083 0.000 2.404 175 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.215 175 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.215 175 G C 1.501 176.332 174.900 -0.114 0.000 1.174 175 G CA 1.147 46.136 45.100 -0.185 0.000 0.780 175 G HN 0.306 nan 8.290 nan 0.000 0.537 176 V N 1.652 121.517 119.914 -0.081 0.000 2.343 176 V HA -0.127 3.992 4.120 -0.001 0.000 0.247 176 V C 3.279 179.346 176.094 -0.046 0.000 1.051 176 V CA 1.940 64.196 62.300 -0.072 0.000 1.036 176 V CB -0.770 31.010 31.823 -0.070 0.000 0.654 176 V HN 0.453 nan 8.190 nan 0.000 0.451 177 A N -0.280 122.524 122.820 -0.026 0.000 2.121 177 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 177 A C 2.155 179.733 177.584 -0.011 0.000 1.154 177 A CA 1.444 53.471 52.037 -0.017 0.000 0.679 177 A CB -0.427 18.566 19.000 -0.012 0.000 0.795 177 A HN 0.575 nan 8.150 nan 0.000 0.458 178 A N -1.284 121.533 122.820 -0.005 0.000 2.251 178 A HA 0.315 4.634 4.320 -0.001 0.000 0.209 178 A C 0.751 178.322 177.584 -0.022 0.000 1.187 178 A CA 0.865 52.901 52.037 -0.001 0.000 0.823 178 A CB -0.291 18.729 19.000 0.033 0.000 0.846 178 A HN 0.444 nan 8.150 nan 0.000 0.486 179 D N -1.177 119.202 120.400 -0.034 0.000 2.723 179 D HA -0.127 4.513 4.640 -0.001 0.000 0.236 179 D C -0.597 175.674 176.300 -0.048 0.000 1.138 179 D CA 0.940 54.917 54.000 -0.038 0.000 0.676 179 D CB -1.612 39.172 40.800 -0.026 0.000 1.069 179 D HN 0.196 nan 8.370 nan 0.000 0.430 180 V N 0.710 120.580 119.914 -0.073 0.000 2.581 180 V HA 0.319 4.438 4.120 -0.001 0.000 0.303 180 V C 0.723 176.762 176.094 -0.091 0.000 1.041 180 V CA -0.897 61.350 62.300 -0.087 0.000 0.907 180 V CB 1.854 33.595 31.823 -0.137 0.000 0.994 180 V HN 0.210 nan 8.190 nan 0.000 0.442 181 E N 2.761 122.928 120.200 -0.054 0.000 2.417 181 E HA 0.273 4.622 4.350 -0.001 0.000 0.261 181 E C -1.183 175.398 176.600 -0.031 0.000 1.000 181 E CA -0.108 56.274 56.400 -0.030 0.000 0.919 181 E CB 0.925 30.663 29.700 0.063 0.000 0.955 181 E HN 0.479 nan 8.360 nan 0.000 0.455 182 V N 5.706 125.556 119.914 -0.107 0.000 2.495 182 V HA 0.345 4.464 4.120 -0.001 0.000 0.298 182 V C -0.876 175.115 176.094 -0.170 0.000 1.031 182 V CA -0.682 61.556 62.300 -0.103 0.000 0.871 182 V CB 0.936 32.667 31.823 -0.154 0.000 0.988 182 V HN 0.672 nan 8.190 nan 0.000 0.432 183 W N 2.443 123.680 121.300 -0.106 0.000 2.666 183 W HA 0.798 5.458 4.660 -0.000 0.000 0.334 183 W C -0.015 176.468 176.519 -0.060 0.000 1.051 183 W CA -0.507 56.794 57.345 -0.075 0.000 1.224 183 W CB 1.964 31.381 29.460 -0.072 0.000 1.405 183 W HN 0.642 nan 8.180 nan 0.000 0.513 184 A N 3.976 126.876 122.820 0.134 0.000 2.343 184 A HA 0.662 4.982 4.320 -0.001 0.000 0.316 184 A C -0.731 176.909 177.584 0.092 0.000 1.104 184 A CA -0.774 51.311 52.037 0.080 0.000 0.768 184 A CB 0.575 19.587 19.000 0.021 0.000 1.213 184 A HN 0.519 nan 8.150 nan 0.000 0.456 185 I N 2.256 122.869 120.570 0.072 0.000 2.742 185 I HA 0.002 4.172 4.170 -0.001 0.000 0.287 185 I C 1.284 177.427 176.117 0.044 0.000 1.186 185 I CA 0.542 61.863 61.300 0.034 0.000 1.417 185 I CB -0.300 37.695 38.000 -0.009 0.000 1.377 185 I HN 0.797 nan 8.210 nan 0.000 0.556 186 R N 4.595 125.117 120.500 0.036 0.000 2.538 186 R HA -0.067 4.273 4.340 -0.001 0.000 0.282 186 R C -0.272 176.063 176.300 0.058 0.000 1.009 186 R CA -0.063 56.061 56.100 0.041 0.000 1.063 186 R CB 0.243 30.561 30.300 0.031 0.000 0.945 186 R HN 0.541 nan 8.270 nan 0.000 0.414 187 D N 3.104 123.546 120.400 0.070 0.000 2.411 187 D HA 0.084 4.723 4.640 -0.001 0.000 0.225 187 D C -0.347 175.991 176.300 0.064 0.000 1.156 187 D CA -0.241 53.821 54.000 0.104 0.000 0.874 187 D CB 0.594 41.474 40.800 0.133 0.000 1.034 187 D HN 0.438 nan 8.370 nan 0.000 0.502 188 N N 3.147 121.873 118.700 0.043 0.000 2.235 188 N HA 0.020 4.760 4.740 -0.001 0.000 0.209 188 N C 0.618 176.094 175.510 -0.057 0.000 1.122 188 N CA 0.063 53.113 53.050 0.001 0.000 0.845 188 N CB 0.949 39.438 38.487 0.004 0.000 1.004 188 N HN 0.647 nan 8.380 nan 0.000 0.499 189 E N -0.833 119.307 120.200 -0.100 0.000 2.354 189 E HA 0.144 4.493 4.350 -0.001 0.000 0.203 189 E C 0.243 176.532 176.600 -0.517 0.000 0.841 189 E CA 0.171 56.355 56.400 -0.360 0.000 1.046 189 E CB 0.250 29.630 29.700 -0.533 0.000 1.040 189 E HN 0.031 nan 8.360 nan 0.000 0.504 190 F N 0.754 120.681 119.950 -0.038 0.000 2.678 190 F HA 0.388 4.915 4.527 -0.001 0.000 0.305 190 F C 1.035 176.805 175.800 -0.050 0.000 1.090 190 F CA 0.513 58.467 58.000 -0.077 0.000 1.272 190 F CB 1.152 40.092 39.000 -0.101 0.000 1.060 190 F HN 0.192 nan 8.300 nan 0.000 0.576 194 Q N 1.196 120.989 119.800 -0.012 0.000 2.204 194 Q HA 0.126 4.465 4.340 -0.001 0.000 0.209 194 Q C 1.440 177.405 176.000 -0.057 0.000 0.861 194 Q CA 0.081 55.868 55.803 -0.028 0.000 0.971 194 Q CB 0.617 29.347 28.738 -0.015 0.000 1.095 194 Q HN 0.489 nan 8.270 nan 0.000 0.486 195 S N -0.438 115.229 115.700 -0.054 0.000 2.474 195 S HA -0.067 4.403 4.470 -0.001 0.000 0.235 195 S C 1.912 176.455 174.600 -0.094 0.000 0.997 195 S CA 0.716 58.873 58.200 -0.072 0.000 0.949 195 S CB 0.025 63.193 63.200 -0.054 0.000 0.766 195 S HN 0.390 nan 8.310 nan 0.000 0.517 196 A N 1.444 124.212 122.820 -0.087 0.000 2.119 196 A HA 0.601 4.920 4.320 -0.001 0.000 0.217 196 A C 1.354 178.852 177.584 -0.144 0.000 1.153 196 A CA 0.565 52.542 52.037 -0.099 0.000 0.692 196 A CB -0.983 17.972 19.000 -0.075 0.000 0.799 196 A HN 0.834 nan 8.150 nan 0.000 0.458 197 A N -0.334 122.385 122.820 -0.169 0.000 2.445 197 A HA 0.374 4.694 4.320 -0.001 0.000 0.242 197 A C 1.232 178.580 177.584 -0.393 0.000 1.075 197 A CA 0.465 52.344 52.037 -0.262 0.000 0.777 197 A CB 0.249 19.109 19.000 -0.233 0.000 1.013 197 A HN 0.307 nan 8.150 nan 0.000 0.493 198 K N 0.888 120.930 120.400 -0.596 0.000 2.103 198 K HA 0.043 4.363 4.320 -0.001 0.000 0.207 198 K C 0.748 176.730 176.600 -1.030 0.000 1.048 198 K CA 1.866 57.697 56.287 -0.760 0.000 0.930 198 K CB -0.179 31.803 32.500 -0.863 0.000 0.716 198 K HN 1.079 nan 8.250 nan 0.000 0.444 199 G N -1.425 106.539 108.800 -1.394 0.000 2.559 199 G HA2 0.458 4.418 3.960 -0.001 0.000 0.291 199 G HA3 0.458 4.418 3.960 -0.001 0.000 0.291 199 G C -1.807 172.903 174.900 -0.317 0.000 1.424 199 G CA -0.921 43.610 45.100 -0.948 0.000 0.786 199 G HN 0.050 nan 8.290 nan 0.000 0.485 200 L N -0.214 121.025 121.223 0.027 0.000 2.334 200 L HA 0.694 5.034 4.340 -0.001 0.000 0.272 200 L C -0.502 176.506 176.870 0.231 0.000 1.020 200 L CA -0.921 53.990 54.840 0.119 0.000 0.812 200 L CB 1.918 44.003 42.059 0.043 0.000 1.264 200 L HN 0.265 nan 8.230 nan 0.000 0.439 201 L N 1.167 122.489 121.223 0.165 0.000 2.365 201 L HA 0.378 4.717 4.340 -0.001 0.000 0.273 201 L C 0.201 177.093 176.870 0.035 0.000 1.000 201 L CA -0.631 54.274 54.840 0.109 0.000 0.819 201 L CB 2.255 44.369 42.059 0.091 0.000 1.284 201 L HN 0.554 nan 8.230 nan 0.000 0.418 202 D N 0.308 120.713 120.400 0.009 0.000 2.213 202 D HA -0.005 4.634 4.640 -0.001 0.000 0.205 202 D C 0.686 176.945 176.300 -0.067 0.000 0.961 202 D CA 0.881 54.871 54.000 -0.017 0.000 0.853 202 D CB 0.585 41.381 40.800 -0.007 0.000 0.967 202 D HN 0.582 nan 8.370 nan 0.000 0.496 203 S N -1.205 114.444 115.700 -0.084 0.000 2.671 203 S HA 0.261 4.731 4.470 -0.001 0.000 0.277 203 S C 0.422 174.943 174.600 -0.131 0.000 1.165 203 S CA -0.751 57.357 58.200 -0.154 0.000 0.822 203 S CB 1.474 64.601 63.200 -0.121 0.000 1.150 203 S HN -0.091 nan 8.310 nan 0.000 0.479 204 L N 1.424 122.544 121.223 -0.171 0.000 2.191 204 L HA 0.033 4.372 4.340 -0.001 0.000 0.212 204 L C 2.486 179.323 176.870 -0.054 0.000 1.103 204 L CA 2.220 57.008 54.840 -0.087 0.000 0.769 204 L CB -1.078 40.917 42.059 -0.107 0.000 0.908 204 L HN 0.985 nan 8.230 nan 0.000 0.438 205 T N -0.820 113.692 114.554 -0.071 0.000 2.803 205 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 205 T C 1.389 176.050 174.700 -0.065 0.000 1.052 205 T CA 1.477 63.541 62.100 -0.060 0.000 1.136 205 T CB -0.350 68.486 68.868 -0.053 0.000 0.864 205 T HN 0.410 nan 8.240 nan 0.000 0.467 206 D N 0.862 121.219 120.400 -0.071 0.000 2.221 206 D HA -0.059 4.581 4.640 -0.001 0.000 0.204 206 D C 2.140 178.351 176.300 -0.149 0.000 0.982 206 D CA 0.503 54.446 54.000 -0.095 0.000 0.857 206 D CB -0.337 40.419 40.800 -0.073 0.000 0.934 206 D HN 0.248 nan 8.370 nan 0.000 0.475 207 V N 1.291 121.139 119.914 -0.109 0.000 2.392 207 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 207 V C 2.564 178.571 176.094 -0.144 0.000 1.059 207 V CA 1.103 63.325 62.300 -0.130 0.000 1.051 207 V CB -0.463 31.370 31.823 0.017 0.000 0.658 207 V HN 0.257 nan 8.190 nan 0.000 0.455 208 L N -0.250 120.915 121.223 -0.096 0.000 2.265 208 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 208 L C 1.930 178.731 176.870 -0.115 0.000 1.117 208 L CA 1.093 55.882 54.840 -0.086 0.000 0.782 208 L CB -0.619 41.404 42.059 -0.061 0.000 0.914 208 L HN 0.354 nan 8.230 nan 0.000 0.441 209 D N -0.053 120.256 120.400 -0.153 0.000 2.363 209 D HA -0.003 4.637 4.640 -0.001 0.000 0.220 209 D C 2.063 178.224 176.300 -0.231 0.000 0.994 209 D CA 0.728 54.627 54.000 -0.168 0.000 0.890 209 D CB 0.269 40.970 40.800 -0.165 0.000 0.906 209 D HN 0.358 nan 8.370 nan 0.000 0.530 210 L N 0.450 121.494 121.223 -0.298 0.000 2.567 210 L HA 0.224 4.563 4.340 -0.001 0.000 0.225 210 L C 1.183 177.925 176.870 -0.213 0.000 1.119 210 L CA 0.205 54.825 54.840 -0.367 0.000 0.871 210 L CB -0.142 41.579 42.059 -0.563 0.000 1.036 210 L HN -0.010 nan 8.230 nan 0.000 0.459 211 I N 0.000 120.479 120.570 -0.152 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 211 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 211 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494