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 2r55_1_B DATA FIRST_RESID 2 DATA SEQUENCE FQSMAAQMSE AVAEKMLQYR RDTAGWKICR EGNGVSVSWR PSVEFPGNLY DATA SEQUENCE RGEGIVYGTL EEVWDCVKPX XGGLRVKWDE NVTGFEIIQS ITDTLCVSRT DATA SEQUENCE STPSAAMKLI SPRDFVDLVL VKRYEDGTIS SNATHVEHPL CPPKPGFVRG DATA SEQUENCE FNHPCGCFCE PLPXXPTKTN LVTFFHTDLS GYLPQNVVDS FFPRSMTRFY DATA SEQUENCE ANLQKAVKQF HE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.795 175.800 -0.009 0.000 0.967 2 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 2 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 3 Q N 1.443 121.223 119.800 -0.032 0.000 2.029 3 Q HA -0.189 4.152 4.340 0.001 0.000 0.209 3 Q C 2.176 178.083 176.000 -0.155 0.000 0.999 3 Q CA 2.595 58.316 55.803 -0.138 0.000 0.857 3 Q CB -1.508 27.230 28.738 0.001 0.000 0.926 3 Q HN 0.627 nan 8.270 nan 0.000 0.415 4 S N 0.258 115.915 115.700 -0.072 0.000 2.488 4 S HA -0.184 4.286 4.470 0.001 0.000 0.246 4 S C 1.850 176.400 174.600 -0.082 0.000 0.992 4 S CA 1.761 59.926 58.200 -0.058 0.000 0.963 4 S CB -0.375 62.811 63.200 -0.023 0.000 0.754 4 S HN 0.607 nan 8.310 nan 0.000 0.519 5 M N -0.784 118.738 119.600 -0.131 0.000 2.447 5 M HA 0.614 5.095 4.480 0.001 0.000 0.255 5 M C 2.035 178.222 176.300 -0.188 0.000 1.289 5 M CA 0.514 55.739 55.300 -0.125 0.000 1.128 5 M CB -0.103 32.450 32.600 -0.078 0.000 1.540 5 M HN 0.109 nan 8.290 nan 0.000 0.557 6 A N 1.596 124.208 122.820 -0.347 0.000 1.917 6 A HA -0.009 4.312 4.320 0.001 0.000 0.219 6 A C 2.418 179.873 177.584 -0.214 0.000 1.182 6 A CA 2.521 54.332 52.037 -0.377 0.000 0.633 6 A CB -1.239 17.343 19.000 -0.697 0.000 0.819 6 A HN 0.733 nan 8.150 nan 0.000 0.448 7 A N -1.464 121.246 122.820 -0.183 0.000 1.969 7 A HA -0.152 4.169 4.320 0.001 0.000 0.218 7 A C 2.165 179.700 177.584 -0.082 0.000 1.169 7 A CA 1.653 53.624 52.037 -0.109 0.000 0.635 7 A CB -0.447 18.500 19.000 -0.089 0.000 0.810 7 A HN 0.665 nan 8.150 nan 0.000 0.445 8 Q N -0.604 119.144 119.800 -0.086 0.000 1.994 8 Q HA -0.166 4.175 4.340 0.001 0.000 0.198 8 Q C 2.277 178.246 176.000 -0.052 0.000 0.976 8 Q CA 1.865 57.632 55.803 -0.060 0.000 0.828 8 Q CB -0.231 28.474 28.738 -0.055 0.000 0.894 8 Q HN 0.875 nan 8.270 nan 0.000 0.432 9 M N -0.657 118.905 119.600 -0.063 0.000 2.296 9 M HA -0.050 4.431 4.480 0.001 0.000 0.265 9 M C 1.907 178.180 176.300 -0.044 0.000 1.064 9 M CA 1.807 57.076 55.300 -0.052 0.000 1.109 9 M CB -0.247 32.317 32.600 -0.061 0.000 1.396 9 M HN 0.018 nan 8.290 nan 0.000 0.430 10 S N -0.042 115.629 115.700 -0.049 0.000 2.406 10 S HA -0.084 4.386 4.470 0.001 0.000 0.228 10 S C 1.783 176.374 174.600 -0.016 0.000 1.020 10 S CA 1.175 59.358 58.200 -0.029 0.000 0.965 10 S CB -0.374 62.805 63.200 -0.034 0.000 0.798 10 S HN 0.527 nan 8.310 nan 0.000 0.488 11 E N 2.337 122.522 120.200 -0.024 0.000 2.077 11 E HA 0.065 4.416 4.350 0.001 0.000 0.193 11 E C 2.159 178.757 176.600 -0.004 0.000 0.989 11 E CA 1.256 57.648 56.400 -0.014 0.000 0.800 11 E CB -0.815 28.871 29.700 -0.022 0.000 0.746 11 E HN 0.588 nan 8.360 nan 0.000 0.452 12 A N -0.048 122.765 122.820 -0.011 0.000 1.948 12 A HA -0.207 4.114 4.320 0.001 0.000 0.220 12 A C 2.444 180.023 177.584 -0.009 0.000 1.177 12 A CA 1.763 53.795 52.037 -0.010 0.000 0.636 12 A CB -0.779 18.215 19.000 -0.011 0.000 0.815 12 A HN 0.202 nan 8.150 nan 0.000 0.449 13 V N -0.435 119.479 119.914 0.000 0.000 2.270 13 V HA -0.216 3.905 4.120 0.001 0.000 0.245 13 V C 3.076 179.177 176.094 0.012 0.000 1.043 13 V CA 1.950 64.258 62.300 0.014 0.000 1.014 13 V CB -1.260 30.581 31.823 0.030 0.000 0.645 13 V HN 0.627 nan 8.190 nan 0.000 0.447 14 A N -0.483 122.358 122.820 0.035 0.000 1.908 14 A HA -0.288 4.033 4.320 0.001 0.000 0.218 14 A C 2.127 179.763 177.584 0.087 0.000 1.181 14 A CA 2.120 54.205 52.037 0.078 0.000 0.627 14 A CB -0.583 18.474 19.000 0.095 0.000 0.818 14 A HN 0.627 nan 8.150 nan 0.000 0.445 15 E N -0.305 119.922 120.200 0.043 0.000 2.070 15 E HA -0.239 4.112 4.350 0.001 0.000 0.197 15 E C 2.105 178.662 176.600 -0.071 0.000 1.004 15 E CA 1.821 58.232 56.400 0.018 0.000 0.805 15 E CB -0.145 29.558 29.700 0.005 0.000 0.744 15 E HN 0.617 nan 8.360 nan 0.000 0.451 16 K N -0.186 120.119 120.400 -0.159 0.000 2.057 16 K HA -0.110 4.211 4.320 0.001 0.000 0.207 16 K C 2.180 178.299 176.600 -0.801 0.000 1.049 16 K CA 1.143 57.177 56.287 -0.423 0.000 0.931 16 K CB -0.033 32.247 32.500 -0.366 0.000 0.714 16 K HN 0.106 nan 8.250 nan 0.000 0.440 17 M N 0.445 119.785 119.600 -0.434 0.000 2.108 17 M HA -0.170 4.311 4.480 0.001 0.000 0.261 17 M C 2.261 178.624 176.300 0.106 0.000 1.066 17 M CA 1.249 56.452 55.300 -0.161 0.000 1.107 17 M CB -0.713 31.985 32.600 0.164 0.000 1.356 17 M HN 0.157 nan 8.290 nan 0.000 0.406 18 L N 0.479 121.797 121.223 0.158 0.000 2.042 18 L HA -0.218 4.123 4.340 0.001 0.000 0.210 18 L C 2.402 179.237 176.870 -0.057 0.000 1.076 18 L CA 1.917 56.808 54.840 0.085 0.000 0.749 18 L CB -0.800 41.322 42.059 0.104 0.000 0.893 18 L HN 0.254 nan 8.230 nan 0.000 0.432 19 Q N -1.802 117.938 119.800 -0.100 0.000 2.119 19 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 19 Q C 2.021 178.045 176.000 0.040 0.000 0.972 19 Q CA 1.551 57.318 55.803 -0.061 0.000 0.847 19 Q CB -0.350 28.342 28.738 -0.078 0.000 0.903 19 Q HN 0.570 nan 8.270 nan 0.000 0.433 20 Y N -0.493 119.762 120.300 -0.075 0.000 2.274 20 Y HA -0.126 4.424 4.550 0.001 0.000 0.290 20 Y C 2.279 178.216 175.900 0.062 0.000 1.145 20 Y CA 1.246 59.280 58.100 -0.110 0.000 1.203 20 Y CB -0.513 37.527 38.460 -0.700 0.000 0.984 20 Y HN 0.079 nan 8.280 nan 0.000 0.533 21 R N 0.925 121.481 120.500 0.093 0.000 2.093 21 R HA -0.011 4.330 4.340 0.001 0.000 0.224 21 R C 2.012 178.325 176.300 0.020 0.000 1.101 21 R CA 1.251 57.374 56.100 0.037 0.000 0.979 21 R CB -0.216 29.729 30.300 -0.592 0.000 0.877 21 R HN 0.216 nan 8.270 nan 0.000 0.441 22 R N 0.270 120.777 120.500 0.012 0.000 2.100 22 R HA 0.074 4.415 4.340 0.001 0.000 0.220 22 R C -0.069 176.293 176.300 0.103 0.000 1.091 22 R CA 0.654 56.764 56.100 0.018 0.000 0.986 22 R CB -0.183 30.109 30.300 -0.013 0.000 0.888 22 R HN 0.186 nan 8.270 nan 0.000 0.444 23 D N 0.503 121.014 120.400 0.185 0.000 2.488 23 D HA -0.052 4.589 4.640 0.001 0.000 0.238 23 D C 0.957 177.470 176.300 0.355 0.000 1.138 23 D CA 0.767 54.894 54.000 0.213 0.000 0.873 23 D CB 1.338 42.242 40.800 0.173 0.000 1.183 23 D HN 0.269 nan 8.370 nan 0.000 0.458 24 T N -1.507 113.179 114.554 0.219 0.000 3.010 24 T HA 0.437 4.787 4.350 0.001 0.000 0.257 24 T C 0.634 175.462 174.700 0.212 0.000 1.020 24 T CA -0.358 61.908 62.100 0.276 0.000 0.938 24 T CB 0.425 69.368 68.868 0.125 0.000 1.049 24 T HN 0.357 nan 8.240 nan 0.000 0.522 25 A N 0.208 123.041 122.820 0.023 0.000 2.271 25 A HA 0.733 5.054 4.320 0.001 0.000 0.288 25 A C 1.675 179.050 177.584 -0.349 0.000 1.094 25 A CA 0.113 52.081 52.037 -0.114 0.000 0.828 25 A CB -0.236 18.694 19.000 -0.116 0.000 1.091 25 A HN 1.194 nan 8.150 nan 0.000 0.493 26 G N -0.797 107.815 108.800 -0.312 0.000 2.550 26 G HA2 -0.305 3.655 3.960 0.001 0.000 0.233 26 G HA3 -0.305 3.655 3.960 0.001 0.000 0.233 26 G C 0.280 174.910 174.900 -0.451 0.000 1.170 26 G CA 0.458 45.291 45.100 -0.446 0.000 0.693 26 G HN 0.937 nan 8.290 nan 0.000 0.512 27 W N 3.604 124.754 121.300 -0.249 0.000 2.613 27 W HA 0.438 5.099 4.660 0.002 0.000 0.342 27 W C 0.716 177.028 176.519 -0.345 0.000 1.416 27 W CA -0.245 56.923 57.345 -0.294 0.000 1.335 27 W CB 0.409 29.771 29.460 -0.163 0.000 1.396 27 W HN 0.001 nan 8.180 nan 0.000 0.572 28 K N 5.269 125.470 120.400 -0.332 0.000 2.274 28 K HA 0.359 4.680 4.320 0.001 0.000 0.262 28 K C -0.578 175.932 176.600 -0.151 0.000 0.961 28 K CA -1.353 54.739 56.287 -0.324 0.000 0.833 28 K CB 2.302 34.487 32.500 -0.526 0.000 1.102 28 K HN 0.330 nan 8.250 nan 0.000 0.436 29 I N 2.077 122.653 120.570 0.011 0.000 2.648 29 I HA -0.129 4.042 4.170 0.001 0.000 0.284 29 I C 0.946 177.188 176.117 0.210 0.000 1.153 29 I CA 0.331 61.683 61.300 0.088 0.000 1.426 29 I CB 0.490 38.517 38.000 0.044 0.000 1.381 29 I HN 0.699 nan 8.210 nan 0.000 0.571 30 C N 5.905 125.357 119.300 0.253 0.000 2.793 30 C HA 0.261 4.722 4.460 0.001 0.000 0.285 30 C C 0.957 176.031 174.990 0.141 0.000 1.325 30 C CA -0.072 59.103 59.018 0.261 0.000 1.694 30 C CB -0.793 27.116 27.740 0.282 0.000 2.151 30 C HN 0.803 nan 8.230 nan 0.000 0.532 31 R N 0.638 121.194 120.500 0.094 0.000 2.810 31 R HA 0.779 5.120 4.340 0.001 0.000 0.266 31 R C -1.222 175.084 176.300 0.010 0.000 1.061 31 R CA -0.438 55.691 56.100 0.047 0.000 0.943 31 R CB 1.918 32.242 30.300 0.040 0.000 1.237 31 R HN 0.354 nan 8.270 nan 0.000 0.459 32 E N -1.428 118.769 120.200 -0.006 0.000 1.958 32 E HA 0.585 4.935 4.350 0.001 0.000 0.166 32 E C -0.674 175.909 176.600 -0.028 0.000 1.340 32 E CA -0.032 56.349 56.400 -0.031 0.000 0.910 32 E CB 1.698 31.381 29.700 -0.029 0.000 2.030 32 E HN 0.972 nan 8.360 nan 0.000 0.534 33 G N 0.359 109.141 108.800 -0.029 0.000 2.378 33 G HA2 -0.153 3.808 3.960 0.001 0.000 0.198 33 G HA3 -0.153 3.808 3.960 0.001 0.000 0.198 33 G C -1.221 173.662 174.900 -0.028 0.000 1.223 33 G CA -0.390 44.696 45.100 -0.023 0.000 1.088 33 G HN 0.394 nan 8.290 nan 0.000 0.530 34 N N 1.942 120.628 118.700 -0.023 0.000 2.414 34 N HA 0.396 5.137 4.740 0.001 0.000 0.268 34 N C 1.499 176.996 175.510 -0.023 0.000 1.286 34 N CA 2.227 55.264 53.050 -0.022 0.000 0.896 34 N CB 0.521 38.995 38.487 -0.022 0.000 1.093 34 N HN 2.079 nan 8.380 nan 0.000 0.480 35 G N 0.961 109.754 108.800 -0.013 0.000 3.078 35 G HA2 -0.331 3.630 3.960 0.001 0.000 0.227 35 G HA3 -0.331 3.630 3.960 0.001 0.000 0.227 35 G C 0.192 175.056 174.900 -0.061 0.000 1.306 35 G CA 0.741 45.844 45.100 0.005 0.000 0.841 35 G HN 0.514 nan 8.290 nan 0.000 0.530 36 V N 0.755 120.596 119.914 -0.121 0.000 3.211 36 V HA 0.834 4.955 4.120 0.001 0.000 0.319 36 V C 0.449 176.418 176.094 -0.209 0.000 1.096 36 V CA 0.200 62.340 62.300 -0.267 0.000 1.029 36 V CB 1.623 33.240 31.823 -0.343 0.000 1.137 36 V HN 1.707 nan 8.190 nan 0.000 0.453 37 S N 0.134 115.671 115.700 -0.272 0.000 2.605 37 S HA 0.622 5.093 4.470 0.001 0.000 0.279 37 S C -1.104 173.369 174.600 -0.213 0.000 1.166 37 S CA -0.521 57.566 58.200 -0.189 0.000 0.975 37 S CB 1.076 64.176 63.200 -0.167 0.000 1.111 37 S HN 1.737 nan 8.310 nan 0.000 0.465 38 V N 0.710 120.552 119.914 -0.119 0.000 2.680 38 V HA 1.024 5.145 4.120 0.001 0.000 0.309 38 V C -0.357 175.756 176.094 0.033 0.000 1.052 38 V CA -0.135 62.123 62.300 -0.071 0.000 0.908 38 V CB 1.323 33.135 31.823 -0.019 0.000 1.001 38 V HN 1.439 nan 8.190 nan 0.000 0.431 39 S N 4.427 120.150 115.700 0.038 0.000 2.697 39 S HA 0.869 5.340 4.470 0.001 0.000 0.289 39 S C -0.926 173.854 174.600 0.299 0.000 1.149 39 S CA -0.686 57.599 58.200 0.141 0.000 0.850 39 S CB 2.182 65.377 63.200 -0.008 0.000 1.151 39 S HN 1.708 nan 8.310 nan 0.000 0.491 40 W N 0.246 121.651 121.300 0.175 0.000 3.040 40 W HA 0.840 5.501 4.660 0.001 0.000 0.344 40 W C -1.112 175.471 176.519 0.107 0.000 1.201 40 W CA -0.990 56.364 57.345 0.015 0.000 1.119 40 W CB 1.211 30.458 29.460 -0.355 0.000 1.478 40 W HN 1.218 nan 8.180 nan 0.000 0.586 41 R N 0.230 120.702 120.500 -0.045 0.000 2.690 41 R HA 0.452 4.793 4.340 0.001 0.000 0.269 41 R C -3.174 173.094 176.300 -0.054 0.000 1.037 41 R CA -1.634 54.217 56.100 -0.415 0.000 0.877 41 R CB 1.518 31.381 30.300 -0.728 0.000 1.255 41 R HN 0.012 nan 8.270 nan 0.000 0.467 42 P HA -0.032 nan 4.420 nan 0.000 0.263 42 P C -0.252 176.991 177.300 -0.095 0.000 1.195 42 P CA 0.147 63.248 63.100 0.001 0.000 0.762 42 P CB 1.000 32.688 31.700 -0.020 0.000 0.799 43 S N 2.633 118.309 115.700 -0.041 0.000 2.572 43 S HA 0.093 4.564 4.470 0.001 0.000 0.279 43 S C 1.178 175.799 174.600 0.036 0.000 1.341 43 S CA -0.407 57.841 58.200 0.080 0.000 1.043 43 S CB 0.127 63.571 63.200 0.405 0.000 0.887 43 S HN 0.316 nan 8.310 nan 0.000 0.516 44 V N 1.474 121.435 119.914 0.079 0.000 3.650 44 V HA 0.315 4.436 4.120 0.001 0.000 0.271 44 V C 1.568 177.693 176.094 0.052 0.000 1.281 44 V CA 0.420 62.746 62.300 0.043 0.000 1.120 44 V CB -0.530 31.315 31.823 0.037 0.000 0.856 44 V HN 0.750 nan 8.190 nan 0.000 0.443 45 E N 1.514 121.759 120.200 0.075 0.000 2.230 45 E HA 0.196 4.547 4.350 0.001 0.000 0.192 45 E C 0.422 176.944 176.600 -0.130 0.000 0.987 45 E CA 0.848 57.188 56.400 -0.101 0.000 0.841 45 E CB 0.249 29.706 29.700 -0.405 0.000 0.783 45 E HN 0.855 nan 8.360 nan 0.000 0.481 46 F N -3.227 116.544 119.950 -0.297 0.000 2.741 46 F HA 0.392 4.920 4.527 0.002 0.000 0.311 46 F C -2.597 173.173 175.800 -0.051 0.000 1.149 46 F CA -2.381 55.511 58.000 -0.179 0.000 0.930 46 F CB 0.488 39.369 39.000 -0.198 0.000 1.312 46 F HN -0.326 nan 8.300 nan 0.000 0.450 47 P HA 0.024 nan 4.420 nan 0.000 0.217 47 P C 1.017 177.912 177.300 -0.675 0.000 1.151 47 P CA 2.454 65.314 63.100 -0.400 0.000 0.849 47 P CB -0.154 31.425 31.700 -0.202 0.000 0.787 48 G N -0.979 106.937 108.800 -1.475 0.000 2.529 48 G HA2 0.090 4.051 3.960 0.001 0.000 0.234 48 G HA3 0.090 4.051 3.960 0.001 0.000 0.234 48 G C 0.131 174.729 174.900 -0.504 0.000 1.527 48 G CA -0.190 44.341 45.100 -0.949 0.000 1.062 48 G HN 0.113 nan 8.290 nan 0.000 0.558 49 N N -1.389 117.278 118.700 -0.055 0.000 2.381 49 N HA 0.513 5.254 4.740 0.001 0.000 0.294 49 N C -1.360 174.208 175.510 0.096 0.000 1.216 49 N CA -0.553 52.505 53.050 0.014 0.000 0.803 49 N CB 2.198 40.599 38.487 -0.142 0.000 1.372 49 N HN 0.337 nan 8.380 nan 0.000 0.500 50 L N 0.957 122.107 121.223 -0.123 0.000 2.322 50 L HA 0.526 4.867 4.340 0.001 0.000 0.281 50 L C -1.612 175.207 176.870 -0.084 0.000 1.014 50 L CA -0.489 54.224 54.840 -0.211 0.000 0.815 50 L CB 0.672 42.380 42.059 -0.585 0.000 1.247 50 L HN 0.411 nan 8.230 nan 0.000 0.421 51 Y N 4.127 124.559 120.300 0.221 0.000 2.409 51 Y HA 0.649 5.200 4.550 0.002 0.000 0.339 51 Y C -0.062 175.898 175.900 0.101 0.000 1.033 51 Y CA -0.502 57.731 58.100 0.221 0.000 1.094 51 Y CB 1.696 40.244 38.460 0.146 0.000 1.210 51 Y HN 0.536 nan 8.280 nan 0.000 0.456 52 R N 1.839 122.356 120.500 0.027 0.000 2.476 52 R HA 0.644 4.985 4.340 0.001 0.000 0.305 52 R C -0.986 175.070 176.300 -0.406 0.000 0.965 52 R CA -0.598 55.247 56.100 -0.425 0.000 0.867 52 R CB 1.175 30.956 30.300 -0.866 0.000 1.176 52 R HN 0.928 nan 8.270 nan 0.000 0.447 53 G N 2.459 110.986 108.800 -0.455 0.000 2.415 53 G HA2 0.373 4.334 3.960 0.001 0.000 0.327 53 G HA3 0.373 4.334 3.960 0.001 0.000 0.327 53 G C -1.284 173.404 174.900 -0.354 0.000 1.182 53 G CA -0.412 44.468 45.100 -0.367 0.000 0.924 53 G HN 0.629 nan 8.290 nan 0.000 0.470 54 E N 0.821 120.771 120.200 -0.416 0.000 2.275 54 E HA 0.674 5.025 4.350 0.001 0.000 0.270 54 E C -0.420 175.984 176.600 -0.326 0.000 0.882 54 E CA -0.913 55.317 56.400 -0.283 0.000 0.758 54 E CB 2.005 31.557 29.700 -0.246 0.000 1.195 54 E HN 0.892 nan 8.360 nan 0.000 0.419 55 G N 3.434 112.156 108.800 -0.130 0.000 2.691 55 G HA2 0.320 4.281 3.960 0.001 0.000 0.298 55 G HA3 0.320 4.281 3.960 0.001 0.000 0.298 55 G C -1.180 173.783 174.900 0.105 0.000 1.471 55 G CA -0.867 44.198 45.100 -0.059 0.000 0.912 55 G HN 0.543 nan 8.290 nan 0.000 0.553 56 I N 1.600 122.209 120.570 0.064 0.000 2.452 56 I HA 0.268 4.439 4.170 0.001 0.000 0.287 56 I C 0.625 176.819 176.117 0.128 0.000 1.079 56 I CA -0.449 60.870 61.300 0.032 0.000 1.387 56 I CB 1.469 39.416 38.000 -0.088 0.000 1.404 56 I HN 0.264 nan 8.210 nan 0.000 0.522 57 V N 8.338 128.316 119.914 0.106 0.000 2.439 57 V HA 0.254 4.375 4.120 0.001 0.000 0.282 57 V C -0.554 175.612 176.094 0.120 0.000 1.039 57 V CA -0.342 62.057 62.300 0.165 0.000 0.913 57 V CB 0.960 32.838 31.823 0.092 0.000 0.983 57 V HN 0.518 nan 8.190 nan 0.000 0.460 58 Y N 6.490 126.795 120.300 0.007 0.000 2.636 58 Y HA 0.632 5.183 4.550 0.002 0.000 0.334 58 Y C 1.036 176.941 175.900 0.008 0.000 1.286 58 Y CA 0.406 58.498 58.100 -0.015 0.000 1.688 58 Y CB 0.455 38.888 38.460 -0.044 0.000 1.662 58 Y HN 0.902 nan 8.280 nan 0.000 0.465 59 G N 0.036 108.914 108.800 0.129 0.000 2.576 59 G HA2 0.346 4.306 3.960 0.001 0.000 0.290 59 G HA3 0.346 4.306 3.960 0.001 0.000 0.290 59 G C -0.822 174.159 174.900 0.134 0.000 1.442 59 G CA -1.040 44.189 45.100 0.216 0.000 0.792 59 G HN 0.206 nan 8.290 nan 0.000 0.491 60 T N -0.914 113.743 114.554 0.170 0.000 2.900 60 T HA 0.246 4.597 4.350 0.001 0.000 0.307 60 T C 1.651 176.399 174.700 0.081 0.000 1.065 60 T CA 0.148 62.306 62.100 0.098 0.000 1.105 60 T CB 1.220 70.141 68.868 0.087 0.000 0.979 60 T HN 1.114 nan 8.240 nan 0.000 0.544 61 L N 1.271 122.531 121.223 0.062 0.000 2.127 61 L HA -0.015 4.326 4.340 0.001 0.000 0.211 61 L C 2.287 179.222 176.870 0.108 0.000 1.089 61 L CA 1.838 56.723 54.840 0.074 0.000 0.757 61 L CB -0.727 41.358 42.059 0.044 0.000 0.899 61 L HN 0.879 nan 8.230 nan 0.000 0.434 62 E N -1.097 119.152 120.200 0.081 0.000 2.400 62 E HA -0.081 4.270 4.350 0.001 0.000 0.195 62 E C 1.902 178.549 176.600 0.079 0.000 1.012 62 E CA 0.412 56.880 56.400 0.113 0.000 0.875 62 E CB 0.139 29.875 29.700 0.060 0.000 0.859 62 E HN 0.581 nan 8.360 nan 0.000 0.498 63 E N 0.290 120.495 120.200 0.008 0.000 2.047 63 E HA -0.171 4.179 4.350 0.001 0.000 0.191 63 E C 2.320 178.932 176.600 0.021 0.000 0.987 63 E CA 1.579 57.934 56.400 -0.075 0.000 0.799 63 E CB 0.027 29.695 29.700 -0.053 0.000 0.752 63 E HN 0.217 nan 8.360 nan 0.000 0.449 64 V N -0.308 119.652 119.914 0.077 0.000 2.515 64 V HA -0.173 3.948 4.120 0.001 0.000 0.250 64 V C 1.904 178.065 176.094 0.111 0.000 1.058 64 V CA 1.499 63.834 62.300 0.058 0.000 1.064 64 V CB -0.813 31.055 31.823 0.075 0.000 0.675 64 V HN 0.483 nan 8.190 nan 0.000 0.461 65 W N 1.205 122.508 121.300 0.005 0.000 2.409 65 W HA -0.098 4.563 4.660 0.002 0.000 0.299 65 W C 2.002 178.540 176.519 0.032 0.000 1.203 65 W CA 1.530 58.892 57.345 0.028 0.000 1.298 65 W CB -0.213 29.263 29.460 0.027 0.000 1.127 65 W HN 0.335 nan 8.180 nan 0.000 0.528 66 D N 0.500 120.894 120.400 -0.011 0.000 2.190 66 D HA -0.188 4.453 4.640 0.001 0.000 0.200 66 D C 2.214 178.454 176.300 -0.100 0.000 0.992 66 D CA 1.641 55.575 54.000 -0.110 0.000 0.854 66 D CB -0.617 40.136 40.800 -0.078 0.000 0.936 66 D HN 0.097 nan 8.370 nan 0.000 0.462 67 C N -0.214 119.064 119.300 -0.036 0.000 2.453 67 C HA -0.085 4.376 4.460 0.001 0.000 0.277 67 C C 2.755 177.865 174.990 0.200 0.000 1.262 67 C CA 1.079 60.152 59.018 0.093 0.000 1.718 67 C CB -0.842 26.779 27.740 -0.199 0.000 2.031 67 C HN 0.353 nan 8.230 nan 0.000 0.480 68 V N -0.794 119.098 119.914 -0.038 0.000 3.565 68 V HA 0.134 4.255 4.120 0.001 0.000 0.260 68 V C 0.988 176.826 176.094 -0.426 0.000 1.231 68 V CA 0.241 62.516 62.300 -0.041 0.000 1.100 68 V CB -0.658 31.218 31.823 0.088 0.000 0.807 68 V HN 0.529 nan 8.190 nan 0.000 0.454 69 K N 2.692 122.563 120.400 -0.882 0.000 2.530 69 K HA 0.087 4.408 4.320 0.001 0.000 0.280 69 K C -2.211 174.095 176.600 -0.489 0.000 1.004 69 K CA -0.611 55.005 56.287 -1.118 0.000 1.071 69 K CB 0.350 32.107 32.500 -1.238 0.000 0.876 69 K HN 0.321 nan 8.250 nan 0.000 0.487 74 G N 0.102 108.930 108.800 0.048 0.000 2.601 74 G HA2 -0.152 3.809 3.960 0.001 0.000 0.224 74 G HA3 -0.152 3.809 3.960 0.001 0.000 0.224 74 G C 0.778 175.672 174.900 -0.010 0.000 1.171 74 G CA 0.036 45.139 45.100 0.004 0.000 1.009 74 G HN 0.717 nan 8.290 nan 0.000 0.589 75 L N -0.050 121.159 121.223 -0.024 0.000 2.470 75 L HA 0.300 4.641 4.340 0.001 0.000 0.219 75 L C 2.812 179.651 176.870 -0.052 0.000 1.071 75 L CA 0.783 55.663 54.840 0.067 0.000 0.850 75 L CB -0.265 41.933 42.059 0.231 0.000 1.040 75 L HN 0.526 nan 8.230 nan 0.000 0.475 76 R N 0.613 120.956 120.500 -0.262 0.000 2.139 76 R HA -0.150 4.191 4.340 0.001 0.000 0.243 76 R C 2.127 178.016 176.300 -0.685 0.000 1.145 76 R CA 1.226 56.931 56.100 -0.659 0.000 0.976 76 R CB -0.279 29.627 30.300 -0.657 0.000 0.866 76 R HN 0.112 nan 8.270 nan 0.000 0.449 77 V N 0.855 120.552 119.914 -0.361 0.000 2.392 77 V HA -0.284 3.837 4.120 0.001 0.000 0.249 77 V C 2.206 178.179 176.094 -0.201 0.000 1.059 77 V CA 2.018 64.190 62.300 -0.212 0.000 1.051 77 V CB -0.498 31.282 31.823 -0.072 0.000 0.658 77 V HN 0.305 nan 8.190 nan 0.000 0.455 78 K N 0.718 121.010 120.400 -0.181 0.000 1.965 78 K HA -0.146 4.175 4.320 0.001 0.000 0.214 78 K C 2.050 178.609 176.600 -0.068 0.000 1.042 78 K CA 2.269 58.518 56.287 -0.063 0.000 0.950 78 K CB -0.632 31.903 32.500 0.059 0.000 0.733 78 K HN 0.648 nan 8.250 nan 0.000 0.441 79 W N 0.238 121.500 121.300 -0.062 0.000 2.658 79 W HA 0.152 4.812 4.660 0.001 0.000 0.263 79 W C -0.199 176.282 176.519 -0.063 0.000 1.274 79 W CA -0.105 57.194 57.345 -0.077 0.000 1.343 79 W CB -0.710 28.680 29.460 -0.116 0.000 1.106 79 W HN 0.089 nan 8.180 nan 0.000 0.615 80 D N 2.869 122.901 120.400 -0.614 0.000 2.365 80 D HA -0.002 4.639 4.640 0.001 0.000 0.237 80 D C 1.538 177.751 176.300 -0.145 0.000 1.190 80 D CA 0.089 53.817 54.000 -0.452 0.000 0.867 80 D CB 0.921 41.215 40.800 -0.843 0.000 1.050 80 D HN 0.339 nan 8.370 nan 0.000 0.491 81 E N 2.442 122.647 120.200 0.010 0.000 2.273 81 E HA -0.276 4.075 4.350 0.001 0.000 0.198 81 E C 0.683 177.312 176.600 0.049 0.000 1.002 81 E CA 0.920 57.344 56.400 0.040 0.000 0.828 81 E CB -0.090 29.656 29.700 0.077 0.000 0.747 81 E HN 0.207 nan 8.360 nan 0.000 0.491 82 N N 0.417 119.151 118.700 0.058 0.000 2.314 82 N HA 0.108 4.849 4.740 0.001 0.000 0.200 82 N C -1.281 174.260 175.510 0.053 0.000 1.135 82 N CA 0.138 53.245 53.050 0.094 0.000 0.835 82 N CB 1.189 39.764 38.487 0.148 0.000 0.989 82 N HN -0.010 nan 8.380 nan 0.000 0.478 83 V N 0.371 120.278 119.914 -0.010 0.000 2.569 83 V HA 0.224 4.345 4.120 0.001 0.000 0.301 83 V C 0.799 176.886 176.094 -0.012 0.000 1.044 83 V CA -0.435 61.854 62.300 -0.019 0.000 0.874 83 V CB 1.871 33.623 31.823 -0.118 0.000 1.002 83 V HN 0.189 nan 8.190 nan 0.000 0.424 84 T N 0.399 114.978 114.554 0.042 0.000 2.999 84 T HA 0.324 4.675 4.350 0.001 0.000 0.247 84 T C 0.772 175.499 174.700 0.045 0.000 1.012 84 T CA 0.540 62.668 62.100 0.046 0.000 1.048 84 T CB 0.788 69.709 68.868 0.088 0.000 1.020 84 T HN 0.899 nan 8.240 nan 0.000 0.478 85 G N 0.740 109.572 108.800 0.054 0.000 2.723 85 G HA2 0.584 4.545 3.960 0.001 0.000 0.295 85 G HA3 0.584 4.545 3.960 0.001 0.000 0.295 85 G C -2.010 172.946 174.900 0.094 0.000 1.464 85 G CA -0.632 44.491 45.100 0.038 0.000 1.012 85 G HN 0.221 nan 8.290 nan 0.000 0.522 86 F N 1.706 121.614 119.950 -0.071 0.000 2.499 86 F HA 0.608 5.135 4.527 0.001 0.000 0.333 86 F C -0.276 175.485 175.800 -0.065 0.000 1.138 86 F CA -0.747 57.212 58.000 -0.070 0.000 0.945 86 F CB 2.005 40.961 39.000 -0.074 0.000 1.181 86 F HN 0.411 nan 8.300 nan 0.000 0.435 87 E N 6.265 126.164 120.200 -0.501 0.000 2.234 87 E HA 0.421 4.772 4.350 0.001 0.000 0.266 87 E C -1.054 175.241 176.600 -0.507 0.000 0.877 87 E CA -0.813 55.370 56.400 -0.361 0.000 0.758 87 E CB 2.299 31.851 29.700 -0.248 0.000 1.170 87 E HN 0.377 nan 8.360 nan 0.000 0.415 88 I N 4.722 125.100 120.570 -0.320 0.000 2.301 88 I HA 0.134 4.305 4.170 0.001 0.000 0.292 88 I C 0.891 176.901 176.117 -0.179 0.000 1.046 88 I CA 0.286 61.440 61.300 -0.243 0.000 1.282 88 I CB 0.374 38.313 38.000 -0.102 0.000 1.409 88 I HN 0.686 nan 8.210 nan 0.000 0.484 89 I N 4.327 124.776 120.570 -0.202 0.000 2.272 89 I HA -0.054 4.117 4.170 0.001 0.000 0.235 89 I C 1.166 177.206 176.117 -0.129 0.000 1.071 89 I CA 0.783 61.955 61.300 -0.213 0.000 1.374 89 I CB 0.131 37.916 38.000 -0.359 0.000 1.121 89 I HN 0.545 nan 8.210 nan 0.000 0.420 90 Q N 1.008 120.765 119.800 -0.072 0.000 2.401 90 Q HA 0.247 4.588 4.340 0.001 0.000 0.260 90 Q C -0.914 175.123 176.000 0.062 0.000 1.034 90 Q CA -0.214 55.621 55.803 0.053 0.000 0.737 90 Q CB 1.462 30.338 28.738 0.230 0.000 1.227 90 Q HN 0.092 nan 8.270 nan 0.000 0.488 91 S N 4.994 120.722 115.700 0.046 0.000 3.072 91 S HA 0.185 4.656 4.470 0.001 0.000 0.306 91 S C 1.182 175.825 174.600 0.072 0.000 1.207 91 S CA -0.163 58.066 58.200 0.049 0.000 1.008 91 S CB -0.201 63.021 63.200 0.036 0.000 1.390 91 S HN 0.671 nan 8.310 nan 0.000 0.523 92 I N 2.463 123.084 120.570 0.084 0.000 2.094 92 I HA -0.067 4.103 4.170 0.001 0.000 0.234 92 I C 1.339 177.498 176.117 0.070 0.000 1.063 92 I CA 0.805 62.166 61.300 0.103 0.000 1.328 92 I CB -0.293 37.754 38.000 0.078 0.000 1.058 92 I HN 0.392 nan 8.210 nan 0.000 0.400 93 T N -0.803 113.777 114.554 0.044 0.000 2.919 93 T HA 0.087 4.438 4.350 0.001 0.000 0.282 93 T C 0.553 175.276 174.700 0.037 0.000 1.020 93 T CA -0.551 61.568 62.100 0.033 0.000 0.994 93 T CB 1.661 70.536 68.868 0.012 0.000 1.180 93 T HN 0.097 nan 8.240 nan 0.000 0.566 94 D N 0.462 120.881 120.400 0.031 0.000 2.191 94 D HA -0.124 4.517 4.640 0.001 0.000 0.195 94 D C 1.646 177.975 176.300 0.048 0.000 1.003 94 D CA 1.610 55.631 54.000 0.035 0.000 0.867 94 D CB 0.149 40.963 40.800 0.024 0.000 0.926 94 D HN 0.544 nan 8.370 nan 0.000 0.450 95 T N -1.569 113.010 114.554 0.041 0.000 3.058 95 T HA 0.230 4.581 4.350 0.001 0.000 0.278 95 T C -0.597 174.137 174.700 0.057 0.000 0.974 95 T CA -0.482 61.650 62.100 0.054 0.000 0.893 95 T CB 0.078 68.962 68.868 0.026 0.000 1.138 95 T HN -0.038 nan 8.240 nan 0.000 0.529 96 L N 2.998 124.248 121.223 0.044 0.000 2.409 96 L HA 0.812 5.153 4.340 0.001 0.000 0.272 96 L C -0.898 175.997 176.870 0.041 0.000 0.980 96 L CA -0.717 54.143 54.840 0.034 0.000 0.826 96 L CB 1.239 43.299 42.059 0.001 0.000 1.268 96 L HN 0.384 nan 8.230 nan 0.000 0.407 97 C N 2.351 121.679 119.300 0.045 0.000 3.311 97 C HA 0.866 5.327 4.460 0.001 0.000 0.325 97 C C -1.103 173.906 174.990 0.031 0.000 1.352 97 C CA -0.901 58.142 59.018 0.043 0.000 1.308 97 C CB 1.234 28.999 27.740 0.042 0.000 1.619 97 C HN 0.622 nan 8.230 nan 0.000 0.469 98 V N 3.148 123.072 119.914 0.018 0.000 2.417 98 V HA 0.770 4.891 4.120 0.001 0.000 0.291 98 V C 0.382 176.411 176.094 -0.108 0.000 1.024 98 V CA 0.238 62.537 62.300 -0.002 0.000 0.861 98 V CB 1.352 33.225 31.823 0.084 0.000 0.985 98 V HN 1.226 nan 8.190 nan 0.000 0.436 99 S N 4.964 120.583 115.700 -0.135 0.000 2.542 99 S HA 0.786 5.257 4.470 0.001 0.000 0.293 99 S C -0.754 173.693 174.600 -0.255 0.000 1.089 99 S CA -0.964 57.057 58.200 -0.298 0.000 0.961 99 S CB 2.253 65.204 63.200 -0.413 0.000 1.062 99 S HN 0.765 nan 8.310 nan 0.000 0.483 100 R N 1.145 121.436 120.500 -0.347 0.000 2.387 100 R HA 0.601 4.942 4.340 0.001 0.000 0.314 100 R C -1.300 174.869 176.300 -0.219 0.000 0.958 100 R CA -0.230 55.726 56.100 -0.239 0.000 0.846 100 R CB 1.368 31.520 30.300 -0.248 0.000 1.147 100 R HN 0.782 nan 8.270 nan 0.000 0.447 101 T N 2.402 116.933 114.554 -0.037 0.000 2.812 101 T HA 0.328 4.679 4.350 0.001 0.000 0.282 101 T C -0.893 173.865 174.700 0.097 0.000 0.990 101 T CA -0.586 61.581 62.100 0.112 0.000 0.960 101 T CB 1.714 70.725 68.868 0.238 0.000 0.948 101 T HN 0.492 nan 8.240 nan 0.000 0.438 102 S N 2.685 118.417 115.700 0.054 0.000 2.451 102 S HA 0.656 5.127 4.470 0.001 0.000 0.301 102 S C 0.538 175.236 174.600 0.163 0.000 1.116 102 S CA -0.947 57.280 58.200 0.046 0.000 1.093 102 S CB 1.142 64.324 63.200 -0.030 0.000 1.017 102 S HN 0.865 nan 8.310 nan 0.000 0.482 103 T N 1.150 115.841 114.554 0.228 0.000 2.943 103 T HA 0.751 5.102 4.350 0.001 0.000 0.284 103 T C -2.854 171.946 174.700 0.166 0.000 1.015 103 T CA -2.130 60.090 62.100 0.199 0.000 1.042 103 T CB 1.413 70.431 68.868 0.250 0.000 1.055 103 T HN 0.307 nan 8.240 nan 0.000 0.500 104 P HA 0.423 nan 4.420 nan 0.000 0.314 104 P C -0.226 177.076 177.300 0.005 0.000 1.306 104 P CA -0.742 62.391 63.100 0.055 0.000 0.782 104 P CB 0.617 32.345 31.700 0.047 0.000 1.337 105 S N -1.297 114.381 115.700 -0.035 0.000 2.569 105 S HA 0.450 4.921 4.470 0.001 0.000 0.274 105 S C 0.245 174.818 174.600 -0.044 0.000 1.353 105 S CA 0.503 58.666 58.200 -0.063 0.000 1.023 105 S CB -0.605 62.557 63.200 -0.063 0.000 0.876 105 S HN 0.732 nan 8.310 nan 0.000 0.540 106 A N 0.843 123.607 122.820 -0.094 0.000 2.599 106 A HA 0.796 5.117 4.320 0.001 0.000 0.290 106 A C -0.080 177.451 177.584 -0.088 0.000 1.101 106 A CA -0.264 51.730 52.037 -0.072 0.000 0.674 106 A CB 0.324 19.198 19.000 -0.210 0.000 1.277 106 A HN 2.082 nan 8.150 nan 0.000 0.419 107 A N 0.731 123.556 122.820 0.009 0.000 2.415 107 A HA 0.056 4.377 4.320 0.001 0.000 0.292 107 A C 0.866 178.445 177.584 -0.009 0.000 1.452 107 A CA 1.336 53.383 52.037 0.018 0.000 0.750 107 A CB -1.892 17.103 19.000 -0.009 0.000 1.099 107 A HN 2.183 nan 8.150 nan 0.000 0.391 108 M N -2.081 117.519 119.600 0.001 0.000 2.620 108 M HA -0.227 4.254 4.480 0.001 0.000 0.208 108 M C 0.779 177.065 176.300 -0.023 0.000 0.468 108 M CA 1.762 57.058 55.300 -0.006 0.000 0.603 108 M CB -2.490 30.109 32.600 -0.001 0.000 2.246 108 M HN 1.217 nan 8.290 nan 0.000 0.753 109 K N -2.475 117.904 120.400 -0.035 0.000 3.349 109 K HA -0.232 4.089 4.320 0.001 0.000 0.310 109 K C 0.904 177.469 176.600 -0.060 0.000 1.267 109 K CA 1.271 57.528 56.287 -0.051 0.000 0.920 109 K CB -1.791 30.683 32.500 -0.043 0.000 1.240 109 K HN 0.516 nan 8.250 nan 0.000 0.453 110 L N 0.364 121.551 121.223 -0.060 0.000 2.217 110 L HA 0.013 4.353 4.340 0.001 0.000 0.211 110 L C 1.078 177.894 176.870 -0.090 0.000 1.107 110 L CA 0.948 55.752 54.840 -0.060 0.000 0.783 110 L CB -0.016 42.014 42.059 -0.047 0.000 0.919 110 L HN 0.175 nan 8.230 nan 0.000 0.442 111 I N 0.061 120.546 120.570 -0.141 0.000 2.337 111 I HA 0.099 4.270 4.170 0.001 0.000 0.285 111 I C 0.659 176.682 176.117 -0.157 0.000 1.041 111 I CA -0.350 60.835 61.300 -0.191 0.000 1.199 111 I CB 1.163 38.937 38.000 -0.377 0.000 1.370 111 I HN 0.023 nan 8.210 nan 0.000 0.470 112 S N 6.875 122.502 115.700 -0.122 0.000 2.600 112 S HA 0.417 4.888 4.470 0.001 0.000 0.265 112 S C -2.444 172.073 174.600 -0.139 0.000 1.325 112 S CA -1.091 57.034 58.200 -0.126 0.000 1.002 112 S CB 0.504 63.634 63.200 -0.116 0.000 0.921 112 S HN 0.246 nan 8.310 nan 0.000 0.554 113 P HA 0.136 nan 4.420 nan 0.000 0.262 113 P C -0.446 176.829 177.300 -0.041 0.000 1.182 113 P CA 0.218 63.235 63.100 -0.138 0.000 0.761 113 P CB 0.273 31.739 31.700 -0.389 0.000 0.795 114 R N 2.480 123.011 120.500 0.051 0.000 2.832 114 R HA 0.575 4.916 4.340 0.001 0.000 0.271 114 R C -0.353 175.892 176.300 -0.092 0.000 0.996 114 R CA -0.757 55.288 56.100 -0.092 0.000 0.977 114 R CB 1.510 31.625 30.300 -0.310 0.000 1.168 114 R HN 0.485 nan 8.270 nan 0.000 0.482 115 D N 0.339 120.483 120.400 -0.426 0.000 2.601 115 D HA 0.493 5.134 4.640 0.001 0.000 0.230 115 D C -0.953 174.864 176.300 -0.805 0.000 1.106 115 D CA -0.554 53.158 54.000 -0.480 0.000 0.873 115 D CB 1.183 41.703 40.800 -0.466 0.000 1.515 115 D HN 0.251 nan 8.370 nan 0.000 0.468 116 F N -0.319 119.528 119.950 -0.172 0.000 2.565 116 F HA 0.488 5.016 4.527 0.001 0.000 0.313 116 F C -0.238 175.478 175.800 -0.140 0.000 1.091 116 F CA -1.099 56.800 58.000 -0.168 0.000 0.915 116 F CB 2.634 41.572 39.000 -0.103 0.000 1.208 116 F HN 0.069 nan 8.300 nan 0.000 0.453 117 V N 2.915 122.863 119.914 0.058 0.000 2.325 117 V HA 0.351 4.472 4.120 0.001 0.000 0.280 117 V C -1.021 175.126 176.094 0.088 0.000 1.016 117 V CA -0.684 61.632 62.300 0.027 0.000 0.818 117 V CB 0.969 32.796 31.823 0.005 0.000 1.019 117 V HN 0.615 nan 8.190 nan 0.000 0.434 118 D N 3.408 123.843 120.400 0.059 0.000 2.185 118 D HA 0.416 5.057 4.640 0.001 0.000 0.247 118 D C -0.408 175.917 176.300 0.041 0.000 1.027 118 D CA -0.546 53.494 54.000 0.067 0.000 0.861 118 D CB 3.034 43.876 40.800 0.071 0.000 1.202 118 D HN 0.311 nan 8.370 nan 0.000 0.453 119 L N 2.473 123.715 121.223 0.031 0.000 2.283 119 L HA 0.248 4.589 4.340 0.001 0.000 0.287 119 L C -0.792 176.099 176.870 0.035 0.000 1.073 119 L CA -0.288 54.565 54.840 0.022 0.000 0.822 119 L CB 0.752 42.806 42.059 -0.010 0.000 1.186 119 L HN 0.126 nan 8.230 nan 0.000 0.436 120 V N 7.560 127.504 119.914 0.051 0.000 2.409 120 V HA 0.490 4.611 4.120 0.001 0.000 0.291 120 V C -1.250 174.892 176.094 0.080 0.000 1.020 120 V CA -0.669 61.678 62.300 0.079 0.000 0.848 120 V CB 1.643 33.535 31.823 0.115 0.000 0.990 120 V HN 0.670 nan 8.190 nan 0.000 0.430 121 L N 8.032 129.302 121.223 0.079 0.000 2.333 121 L HA 0.643 4.984 4.340 0.001 0.000 0.280 121 L C -0.904 176.028 176.870 0.104 0.000 1.004 121 L CA -0.316 54.565 54.840 0.070 0.000 0.820 121 L CB 1.985 44.063 42.059 0.032 0.000 1.247 121 L HN 0.522 nan 8.230 nan 0.000 0.416 122 V N 5.890 125.880 119.914 0.127 0.000 2.461 122 V HA 0.416 4.537 4.120 0.001 0.000 0.275 122 V C 0.114 176.218 176.094 0.016 0.000 1.047 122 V CA -0.416 61.974 62.300 0.150 0.000 0.955 122 V CB 1.476 33.446 31.823 0.245 0.000 0.988 122 V HN 0.735 nan 8.190 nan 0.000 0.471 123 K N 4.607 124.981 120.400 -0.044 0.000 2.464 123 K HA 0.659 4.980 4.320 0.001 0.000 0.253 123 K C -0.985 175.476 176.600 -0.232 0.000 0.933 123 K CA -0.878 55.315 56.287 -0.158 0.000 0.801 123 K CB 1.995 34.387 32.500 -0.181 0.000 1.271 123 K HN 0.675 nan 8.250 nan 0.000 0.430 124 R N 2.511 122.825 120.500 -0.311 0.000 2.514 124 R HA 0.355 4.696 4.340 0.001 0.000 0.301 124 R C -0.932 175.171 176.300 -0.328 0.000 0.962 124 R CA -0.721 55.235 56.100 -0.239 0.000 0.882 124 R CB 1.055 31.239 30.300 -0.194 0.000 1.143 124 R HN 0.431 nan 8.270 nan 0.000 0.452 125 Y N 0.493 120.777 120.300 -0.025 0.000 2.545 125 Y HA 0.148 4.699 4.550 0.001 0.000 0.324 125 Y C 1.637 177.535 175.900 -0.003 0.000 1.220 125 Y CA -0.687 57.419 58.100 0.010 0.000 1.290 125 Y CB 1.000 39.495 38.460 0.059 0.000 1.355 125 Y HN 0.528 nan 8.280 nan 0.000 0.516 126 E N 0.474 120.782 120.200 0.180 0.000 2.152 126 E HA -0.157 4.194 4.350 0.001 0.000 0.192 126 E C 1.236 177.878 176.600 0.071 0.000 0.983 126 E CA 1.327 57.779 56.400 0.086 0.000 0.818 126 E CB -0.154 29.592 29.700 0.077 0.000 0.758 126 E HN 0.794 nan 8.360 nan 0.000 0.467 127 D N -0.799 119.657 120.400 0.093 0.000 2.317 127 D HA -0.062 4.579 4.640 0.001 0.000 0.211 127 D C 1.380 177.708 176.300 0.046 0.000 0.966 127 D CA 1.162 55.196 54.000 0.056 0.000 0.876 127 D CB 0.505 41.334 40.800 0.047 0.000 0.927 127 D HN 0.246 nan 8.370 nan 0.000 0.519 128 G N 0.015 108.851 108.800 0.060 0.000 2.480 128 G HA2 -0.218 3.743 3.960 0.001 0.000 0.193 128 G HA3 -0.218 3.743 3.960 0.001 0.000 0.193 128 G C 0.432 175.355 174.900 0.038 0.000 1.004 128 G CA 0.051 45.168 45.100 0.029 0.000 0.696 128 G HN 0.350 nan 8.290 nan 0.000 0.478 129 T N 2.183 116.795 114.554 0.097 0.000 2.867 129 T HA 0.341 4.692 4.350 0.001 0.000 0.290 129 T C 0.552 175.327 174.700 0.125 0.000 1.025 129 T CA 0.899 63.083 62.100 0.140 0.000 1.146 129 T CB 0.399 69.382 68.868 0.191 0.000 1.024 129 T HN 0.411 nan 8.240 nan 0.000 0.519 130 I N 2.799 123.371 120.570 0.003 0.000 2.474 130 I HA 0.534 4.705 4.170 0.001 0.000 0.294 130 I C 0.334 176.393 176.117 -0.096 0.000 1.005 130 I CA -0.760 60.395 61.300 -0.241 0.000 1.113 130 I CB 1.952 39.501 38.000 -0.751 0.000 1.289 130 I HN 0.641 nan 8.210 nan 0.000 0.436 131 S N 3.423 119.076 115.700 -0.079 0.000 2.570 131 S HA 0.764 5.234 4.470 0.001 0.000 0.286 131 S C -0.602 174.106 174.600 0.181 0.000 1.099 131 S CA -0.633 57.567 58.200 0.000 0.000 0.913 131 S CB 2.014 65.055 63.200 -0.265 0.000 1.085 131 S HN 0.678 nan 8.310 nan 0.000 0.480 132 S N 1.799 117.629 115.700 0.216 0.000 2.482 132 S HA 0.651 5.122 4.470 0.001 0.000 0.303 132 S C -1.187 173.470 174.600 0.096 0.000 1.091 132 S CA -0.885 57.457 58.200 0.237 0.000 1.057 132 S CB 0.708 64.056 63.200 0.248 0.000 1.031 132 S HN 0.752 nan 8.310 nan 0.000 0.485 133 N N 1.202 119.965 118.700 0.105 0.000 2.519 133 N HA 0.543 5.284 4.740 0.001 0.000 0.286 133 N C -1.493 174.078 175.510 0.101 0.000 1.079 133 N CA -0.388 52.717 53.050 0.091 0.000 0.878 133 N CB 2.086 40.610 38.487 0.061 0.000 1.375 133 N HN 0.866 nan 8.380 nan 0.000 0.514 134 A N 1.264 124.155 122.820 0.119 0.000 2.371 134 A HA 0.778 5.099 4.320 0.001 0.000 0.311 134 A C -0.437 177.203 177.584 0.095 0.000 1.068 134 A CA -0.509 51.588 52.037 0.100 0.000 0.744 134 A CB 1.981 21.043 19.000 0.103 0.000 1.239 134 A HN 0.382 nan 8.150 nan 0.000 0.435 135 T N 1.054 115.641 114.554 0.055 0.000 2.903 135 T HA 0.494 4.845 4.350 0.001 0.000 0.299 135 T C -0.538 174.165 174.700 0.005 0.000 1.093 135 T CA -0.581 61.536 62.100 0.028 0.000 1.002 135 T CB 0.643 69.500 68.868 -0.020 0.000 1.127 135 T HN 0.889 nan 8.240 nan 0.000 0.488 136 H N 1.660 120.734 119.070 0.008 0.000 2.871 136 H HA 0.576 5.133 4.556 0.001 0.000 0.355 136 H C -0.763 174.614 175.328 0.082 0.000 1.092 136 H CA -0.269 55.823 56.048 0.075 0.000 1.420 136 H CB 0.443 30.301 29.762 0.160 0.000 1.400 136 H HN 0.328 nan 8.280 nan 0.000 0.604 137 V N 2.817 122.801 119.914 0.117 0.000 2.891 137 V HA 0.167 4.287 4.120 0.001 0.000 0.304 137 V C -0.833 175.369 176.094 0.179 0.000 1.171 137 V CA -0.811 61.533 62.300 0.073 0.000 0.943 137 V CB 2.226 34.062 31.823 0.022 0.000 1.037 137 V HN 0.978 nan 8.190 nan 0.000 0.427 138 E N 5.033 125.336 120.200 0.171 0.000 2.290 138 E HA 0.324 4.675 4.350 0.001 0.000 0.277 138 E C -1.010 175.675 176.600 0.143 0.000 1.035 138 E CA -0.155 56.345 56.400 0.166 0.000 0.873 138 E CB 0.524 30.308 29.700 0.139 0.000 1.029 138 E HN 0.588 nan 8.360 nan 0.000 0.419 139 H N 4.605 123.705 119.070 0.049 0.000 2.823 139 H HA 0.193 4.750 4.556 0.002 0.000 0.332 139 H C -2.192 173.144 175.328 0.014 0.000 0.980 139 H CA -2.512 53.554 56.048 0.031 0.000 1.286 139 H CB 1.639 31.411 29.762 0.018 0.000 1.541 139 H HN 0.288 nan 8.280 nan 0.000 0.521 140 P HA -0.158 nan 4.420 nan 0.000 0.221 140 P C 1.084 178.490 177.300 0.176 0.000 1.141 140 P CA 0.698 63.860 63.100 0.103 0.000 0.794 140 P CB 0.292 31.992 31.700 0.000 0.000 0.764 141 L N -2.515 118.943 121.223 0.391 0.000 2.667 141 L HA 0.248 4.589 4.340 0.001 0.000 0.232 141 L C -0.018 176.846 176.870 -0.010 0.000 1.138 141 L CA 0.177 55.102 54.840 0.142 0.000 0.921 141 L CB -0.034 42.094 42.059 0.115 0.000 1.180 141 L HN -0.112 nan 8.230 nan 0.000 0.487 142 C N 1.672 120.985 119.300 0.021 0.000 3.452 142 C HA 0.527 4.988 4.460 0.001 0.000 0.251 142 C C -2.449 172.527 174.990 -0.022 0.000 1.160 142 C CA -1.109 57.873 59.018 -0.059 0.000 1.328 142 C CB -0.389 27.264 27.740 -0.146 0.000 1.819 142 C HN 0.284 nan 8.230 nan 0.000 0.543 143 P HA 0.524 nan 4.420 nan 0.000 0.287 143 P C -2.844 174.433 177.300 -0.038 0.000 1.296 143 P CA -1.621 61.475 63.100 -0.006 0.000 0.811 143 P CB -0.176 31.530 31.700 0.010 0.000 1.211 144 P HA 0.067 nan 4.420 nan 0.000 0.262 144 P C -0.144 177.145 177.300 -0.018 0.000 1.182 144 P CA 0.666 63.743 63.100 -0.038 0.000 0.761 144 P CB 0.144 31.837 31.700 -0.012 0.000 0.795 145 K N 4.693 125.085 120.400 -0.014 0.000 2.130 145 K HA 0.346 4.667 4.320 0.001 0.000 0.268 145 K C -2.240 174.440 176.600 0.134 0.000 0.983 145 K CA -1.921 54.387 56.287 0.035 0.000 0.893 145 K CB 0.803 33.276 32.500 -0.044 0.000 1.066 145 K HN 0.335 nan 8.250 nan 0.000 0.450 146 P HA -0.018 nan 4.420 nan 0.000 0.267 146 P C 0.577 177.940 177.300 0.104 0.000 1.205 146 P CA 0.501 63.652 63.100 0.085 0.000 0.765 146 P CB 0.410 32.142 31.700 0.053 0.000 0.828 147 G N 1.734 110.536 108.800 0.004 0.000 2.184 147 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 147 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 147 G C -0.240 174.452 174.900 -0.348 0.000 0.975 147 G CA -0.278 44.728 45.100 -0.156 0.000 0.642 147 G HN 0.439 nan 8.290 nan 0.000 0.536 148 F N -0.256 119.646 119.950 -0.079 0.000 2.492 148 F HA 0.668 5.196 4.527 0.001 0.000 0.327 148 F C 0.623 176.344 175.800 -0.133 0.000 1.079 148 F CA -1.142 56.788 58.000 -0.116 0.000 0.967 148 F CB 2.027 40.942 39.000 -0.142 0.000 1.169 148 F HN -0.026 nan 8.300 nan 0.000 0.472 149 V N 2.439 122.353 119.914 -0.000 0.000 2.498 149 V HA 0.331 4.452 4.120 0.001 0.000 0.279 149 V C 0.040 175.999 176.094 -0.224 0.000 1.048 149 V CA -0.799 61.448 62.300 -0.089 0.000 0.967 149 V CB 1.176 32.937 31.823 -0.102 0.000 0.988 149 V HN 0.558 nan 8.190 nan 0.000 0.473 150 R N 3.954 124.289 120.500 -0.274 0.000 2.288 150 R HA 0.429 4.770 4.340 0.001 0.000 0.330 150 R C 0.304 176.143 176.300 -0.768 0.000 1.069 150 R CA 0.310 56.099 56.100 -0.519 0.000 0.941 150 R CB 0.129 30.162 30.300 -0.445 0.000 0.998 150 R HN 0.868 nan 8.270 nan 0.000 0.452 151 G N 2.663 110.870 108.800 -0.989 0.000 2.502 151 G HA2 0.528 4.489 3.960 0.001 0.000 0.305 151 G HA3 0.528 4.489 3.960 0.001 0.000 0.305 151 G C -1.175 173.232 174.900 -0.820 0.000 1.190 151 G CA -0.591 44.006 45.100 -0.839 0.000 0.933 151 G HN 0.498 nan 8.290 nan 0.000 0.503 152 F N 0.119 120.102 119.950 0.056 0.000 2.579 152 F HA 0.320 4.848 4.527 0.002 0.000 0.325 152 F C 0.101 175.814 175.800 -0.145 0.000 1.162 152 F CA -1.117 56.812 58.000 -0.117 0.000 0.946 152 F CB 1.861 40.519 39.000 -0.570 0.000 1.211 152 F HN 0.171 nan 8.300 nan 0.000 0.447 153 N N 2.242 121.006 118.700 0.106 0.000 2.514 153 N HA 0.199 4.940 4.740 0.001 0.000 0.277 153 N C -0.417 174.999 175.510 -0.156 0.000 1.126 153 N CA -0.220 52.787 53.050 -0.072 0.000 0.978 153 N CB 0.740 39.187 38.487 -0.067 0.000 1.106 153 N HN 0.672 nan 8.380 nan 0.000 0.461 154 H N 0.697 119.707 119.070 -0.100 0.000 2.523 154 H HA 0.351 4.908 4.556 0.002 0.000 0.345 154 H C -1.937 173.384 175.328 -0.012 0.000 1.261 154 H CA -1.567 54.363 56.048 -0.196 0.000 1.343 154 H CB 0.258 29.583 29.762 -0.728 0.000 1.650 154 H HN 0.340 nan 8.280 nan 0.000 0.591 155 P HA -0.082 nan 4.420 nan 0.000 0.258 155 P C -0.866 176.779 177.300 0.576 0.000 1.172 155 P CA 0.514 63.840 63.100 0.377 0.000 0.762 155 P CB 0.016 31.938 31.700 0.370 0.000 0.764 156 C N 1.718 121.262 119.300 0.406 0.000 3.295 156 C HA 0.982 5.443 4.460 0.001 0.000 0.341 156 C C 0.358 175.557 174.990 0.347 0.000 1.418 156 C CA 0.221 59.509 59.018 0.449 0.000 1.240 156 C CB 1.234 29.199 27.740 0.376 0.000 1.562 156 C HN 0.841 nan 8.230 nan 0.000 0.457 157 G N -0.814 108.219 108.800 0.389 0.000 2.247 157 G HA2 0.417 4.378 3.960 0.001 0.000 0.229 157 G HA3 0.417 4.378 3.960 0.001 0.000 0.229 157 G C -1.362 173.718 174.900 0.301 0.000 1.345 157 G CA 0.248 45.515 45.100 0.278 0.000 1.100 157 G HN 1.653 nan 8.290 nan 0.000 0.473 158 C N -0.418 119.003 119.300 0.201 0.000 2.609 158 C HA 0.745 5.206 4.460 0.001 0.000 0.313 158 C C -0.927 174.120 174.990 0.095 0.000 1.175 158 C CA -0.568 58.588 59.018 0.230 0.000 1.434 158 C CB 0.606 28.507 27.740 0.269 0.000 2.005 158 C HN 0.509 nan 8.230 nan 0.000 0.471 159 F N 1.678 121.786 119.950 0.263 0.000 2.404 159 F HA 0.384 4.911 4.527 0.002 0.000 0.354 159 F C 0.431 176.342 175.800 0.185 0.000 1.122 159 F CA -0.385 57.743 58.000 0.212 0.000 1.080 159 F CB 0.820 39.911 39.000 0.153 0.000 1.131 159 F HN 0.446 nan 8.300 nan 0.000 0.471 160 C N 3.300 122.796 119.300 0.326 0.000 2.223 160 C HA 0.424 4.885 4.460 0.001 0.000 0.324 160 C C -0.220 174.876 174.990 0.176 0.000 1.196 160 C CA -0.961 58.206 59.018 0.249 0.000 1.628 160 C CB -0.804 27.105 27.740 0.282 0.000 2.229 160 C HN 0.728 nan 8.230 nan 0.000 0.486 161 E N 5.002 125.286 120.200 0.141 0.000 2.155 161 E HA 0.314 4.664 4.350 0.001 0.000 0.264 161 E C -2.487 174.143 176.600 0.051 0.000 0.886 161 E CA -1.645 54.810 56.400 0.091 0.000 0.752 161 E CB 1.720 31.463 29.700 0.071 0.000 1.133 161 E HN 0.462 nan 8.360 nan 0.000 0.414 162 P HA 0.083 nan 4.420 nan 0.000 0.271 162 P C -0.869 176.432 177.300 0.001 0.000 1.218 162 P CA -0.425 62.685 63.100 0.016 0.000 0.780 162 P CB 0.853 32.561 31.700 0.014 0.000 0.901 163 L N 4.953 126.169 121.223 -0.013 0.000 2.341 163 L HA 0.553 4.894 4.340 0.001 0.000 0.278 163 L C -2.016 174.838 176.870 -0.026 0.000 1.005 163 L CA -1.890 52.935 54.840 -0.026 0.000 0.818 163 L CB 1.099 43.130 42.059 -0.047 0.000 1.259 163 L HN 0.315 nan 8.230 nan 0.000 0.418 168 T N -0.912 113.616 114.554 -0.043 0.000 3.439 168 T HA 0.351 4.702 4.350 0.001 0.000 0.251 168 T C 0.307 174.973 174.700 -0.056 0.000 1.108 168 T CA 0.470 62.548 62.100 -0.036 0.000 0.982 168 T CB -0.498 68.352 68.868 -0.030 0.000 1.024 168 T HN 0.133 nan 8.240 nan 0.000 0.573 169 K N 0.153 120.503 120.400 -0.084 0.000 2.349 169 K HA 0.749 5.070 4.320 0.001 0.000 0.243 169 K C -0.766 175.791 176.600 -0.073 0.000 1.058 169 K CA -0.795 55.416 56.287 -0.128 0.000 0.871 169 K CB 1.962 34.294 32.500 -0.280 0.000 1.337 169 K HN 0.054 nan 8.250 nan 0.000 0.469 170 T N 0.308 114.822 114.554 -0.066 0.000 2.971 170 T HA 0.327 4.677 4.350 0.001 0.000 0.304 170 T C -1.220 173.483 174.700 0.005 0.000 1.038 170 T CA -0.818 61.279 62.100 -0.006 0.000 1.007 170 T CB 1.220 70.114 68.868 0.043 0.000 1.055 170 T HN 0.480 nan 8.240 nan 0.000 0.451 171 N N 1.865 120.579 118.700 0.023 0.000 2.444 171 N HA 0.520 5.261 4.740 0.001 0.000 0.271 171 N C -1.211 174.362 175.510 0.106 0.000 1.069 171 N CA -0.611 52.465 53.050 0.043 0.000 0.965 171 N CB 0.534 39.030 38.487 0.015 0.000 1.092 171 N HN 0.468 nan 8.380 nan 0.000 0.476 172 L N 5.084 126.400 121.223 0.155 0.000 2.316 172 L HA 0.541 4.882 4.340 0.001 0.000 0.280 172 L C -1.532 175.494 176.870 0.261 0.000 1.006 172 L CA -0.693 54.281 54.840 0.222 0.000 0.836 172 L CB 1.286 43.470 42.059 0.208 0.000 1.221 172 L HN 0.287 nan 8.230 nan 0.000 0.418 173 V N 3.576 123.610 119.914 0.200 0.000 2.409 173 V HA 0.682 4.803 4.120 0.001 0.000 0.291 173 V C 0.166 176.289 176.094 0.049 0.000 1.020 173 V CA -0.268 62.060 62.300 0.048 0.000 0.848 173 V CB 1.511 33.298 31.823 -0.060 0.000 0.990 173 V HN 0.842 nan 8.190 nan 0.000 0.430 174 T N 1.408 115.874 114.554 -0.148 0.000 2.887 174 T HA 0.811 5.162 4.350 0.001 0.000 0.288 174 T C -1.030 173.373 174.700 -0.495 0.000 1.021 174 T CA -0.518 61.496 62.100 -0.142 0.000 1.000 174 T CB 1.582 70.375 68.868 -0.125 0.000 1.034 174 T HN 0.164 nan 8.240 nan 0.000 0.467 175 F N 1.951 122.009 119.950 0.179 0.000 2.467 175 F HA 0.646 5.174 4.527 0.002 0.000 0.336 175 F C -0.586 175.456 175.800 0.404 0.000 1.123 175 F CA -1.398 56.727 58.000 0.207 0.000 0.964 175 F CB 1.584 40.765 39.000 0.301 0.000 1.136 175 F HN 0.455 nan 8.300 nan 0.000 0.447 176 F N 2.141 122.230 119.950 0.232 0.000 2.427 176 F HA 0.303 4.830 4.527 0.001 0.000 0.346 176 F C 0.193 176.117 175.800 0.206 0.000 1.120 176 F CA -1.187 56.897 58.000 0.140 0.000 1.033 176 F CB 1.021 40.048 39.000 0.044 0.000 1.126 176 F HN 0.552 nan 8.300 nan 0.000 0.462 177 H N 1.259 120.465 119.070 0.228 0.000 2.597 177 H HA 0.295 4.851 4.556 0.001 0.000 0.225 177 H C -0.934 174.417 175.328 0.038 0.000 1.422 177 H CA -0.056 56.106 56.048 0.189 0.000 1.335 177 H CB 0.489 30.401 29.762 0.250 0.000 1.783 177 H HN 0.493 nan 8.280 nan 0.000 0.513 178 T N 0.953 115.543 114.554 0.060 0.000 2.794 178 T HA 0.044 4.394 4.350 0.001 0.000 0.280 178 T C -0.429 174.284 174.700 0.022 0.000 0.987 178 T CA -0.606 61.480 62.100 -0.024 0.000 0.993 178 T CB 1.386 70.260 68.868 0.011 0.000 0.939 178 T HN 0.405 nan 8.240 nan 0.000 0.449 179 D N 3.229 123.605 120.400 -0.039 0.000 2.467 179 D HA 0.253 4.894 4.640 0.001 0.000 0.220 179 D C 1.228 177.711 176.300 0.305 0.000 1.103 179 D CA -0.525 53.518 54.000 0.072 0.000 0.886 179 D CB 0.430 41.161 40.800 -0.116 0.000 1.025 179 D HN 0.386 nan 8.370 nan 0.000 0.514 180 L N 2.535 123.996 121.223 0.396 0.000 2.127 180 L HA -0.164 4.177 4.340 0.001 0.000 0.211 180 L C 1.557 178.502 176.870 0.124 0.000 1.089 180 L CA 1.016 56.025 54.840 0.283 0.000 0.757 180 L CB -0.622 41.580 42.059 0.238 0.000 0.899 180 L HN 0.631 nan 8.230 nan 0.000 0.434 181 S N -1.770 114.025 115.700 0.158 0.000 3.486 181 S HA -0.160 4.311 4.470 0.001 0.000 0.632 181 S C 0.837 175.417 174.600 -0.034 0.000 2.553 181 S CA 1.128 59.375 58.200 0.078 0.000 2.974 181 S CB -1.474 61.779 63.200 0.087 0.000 0.320 181 S HN 1.222 nan 8.310 nan 0.000 1.613 182 G N 0.511 109.229 108.800 -0.137 0.000 2.596 182 G HA2 -0.278 3.683 3.960 0.001 0.000 0.295 182 G HA3 -0.278 3.683 3.960 0.001 0.000 0.295 182 G C -0.103 174.519 174.900 -0.463 0.000 1.240 182 G CA 0.926 45.896 45.100 -0.216 0.000 0.985 182 G HN 1.816 nan 8.290 nan 0.000 0.555 183 Y N -0.082 120.235 120.300 0.030 0.000 2.535 183 Y HA 0.630 5.180 4.550 0.001 0.000 0.351 183 Y C 0.333 176.248 175.900 0.025 0.000 1.050 183 Y CA -0.476 57.643 58.100 0.031 0.000 1.168 183 Y CB 0.784 39.254 38.460 0.017 0.000 1.116 183 Y HN 0.434 nan 8.280 nan 0.000 0.654 184 L N 3.091 124.383 121.223 0.114 0.000 2.322 184 L HA 0.625 4.966 4.340 0.001 0.000 0.281 184 L C -2.147 174.773 176.870 0.082 0.000 1.014 184 L CA -2.049 52.842 54.840 0.085 0.000 0.815 184 L CB 1.702 43.797 42.059 0.060 0.000 1.247 184 L HN 0.229 nan 8.230 nan 0.000 0.421 185 P HA 0.059 nan 4.420 nan 0.000 0.269 185 P C 0.173 177.511 177.300 0.064 0.000 1.217 185 P CA -0.450 62.685 63.100 0.059 0.000 0.783 185 P CB 0.708 32.434 31.700 0.043 0.000 0.898 186 Q N 1.719 121.555 119.800 0.059 0.000 1.965 186 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 186 Q C 1.746 177.784 176.000 0.064 0.000 0.981 186 Q CA 2.017 57.859 55.803 0.066 0.000 0.834 186 Q CB -1.009 27.754 28.738 0.042 0.000 0.900 186 Q HN 0.619 nan 8.270 nan 0.000 0.426 187 N N 0.499 119.225 118.700 0.043 0.000 2.132 187 N HA -0.154 4.587 4.740 0.001 0.000 0.191 187 N C 1.734 177.274 175.510 0.049 0.000 1.015 187 N CA 1.758 54.831 53.050 0.038 0.000 0.864 187 N CB -1.084 37.419 38.487 0.027 0.000 1.006 187 N HN 0.035 nan 8.380 nan 0.000 0.430 188 V N 0.700 120.641 119.914 0.045 0.000 2.219 188 V HA -0.258 3.863 4.120 0.001 0.000 0.248 188 V C 2.581 178.710 176.094 0.057 0.000 1.053 188 V CA 1.940 64.261 62.300 0.036 0.000 1.009 188 V CB -0.705 31.125 31.823 0.011 0.000 0.636 188 V HN 0.274 nan 8.190 nan 0.000 0.445 189 V N 0.159 120.124 119.914 0.085 0.000 2.287 189 V HA -0.286 3.835 4.120 0.001 0.000 0.248 189 V C 2.228 178.473 176.094 0.252 0.000 1.053 189 V CA 2.313 64.711 62.300 0.163 0.000 1.027 189 V CB -0.845 31.144 31.823 0.277 0.000 0.646 189 V HN 0.562 nan 8.190 nan 0.000 0.447 190 D N 0.048 120.564 120.400 0.193 0.000 2.218 190 D HA -0.105 4.536 4.640 0.001 0.000 0.204 190 D C 2.377 178.744 176.300 0.112 0.000 0.976 190 D CA 1.557 55.652 54.000 0.159 0.000 0.853 190 D CB -0.128 40.697 40.800 0.040 0.000 0.939 190 D HN 0.459 nan 8.370 nan 0.000 0.481 191 S N -0.314 115.441 115.700 0.091 0.000 2.406 191 S HA -0.026 4.445 4.470 0.001 0.000 0.224 191 S C 1.630 176.258 174.600 0.047 0.000 1.030 191 S CA -0.057 58.181 58.200 0.063 0.000 0.958 191 S CB -0.214 63.021 63.200 0.058 0.000 0.811 191 S HN 0.279 nan 8.310 nan 0.000 0.489 192 F N 2.317 122.196 119.950 -0.120 0.000 2.051 192 F HA -0.065 4.463 4.527 0.001 0.000 0.296 192 F C 1.720 177.373 175.800 -0.246 0.000 1.122 192 F CA 1.239 59.102 58.000 -0.228 0.000 1.201 192 F CB -0.591 38.174 39.000 -0.391 0.000 0.978 192 F HN 0.077 nan 8.300 nan 0.000 0.472 193 F N 0.854 120.659 119.950 -0.242 0.000 2.043 193 F HA -0.142 4.386 4.527 0.001 0.000 0.297 193 F C -0.256 175.209 175.800 -0.559 0.000 1.121 193 F CA 1.790 59.456 58.000 -0.558 0.000 1.199 193 F CB -2.612 35.872 39.000 -0.861 0.000 0.968 193 F HN 0.031 nan 8.300 nan 0.000 0.478 194 P HA -0.222 nan 4.420 nan 0.000 0.216 194 P C 1.573 178.820 177.300 -0.088 0.000 1.167 194 P CA 2.095 65.152 63.100 -0.072 0.000 0.914 194 P CB -0.181 31.541 31.700 0.036 0.000 0.793 195 R N -0.816 119.609 120.500 -0.124 0.000 2.120 195 R HA -0.074 4.267 4.340 0.001 0.000 0.234 195 R C 2.532 178.742 176.300 -0.150 0.000 1.123 195 R CA 1.456 57.488 56.100 -0.113 0.000 0.975 195 R CB -1.165 29.069 30.300 -0.110 0.000 0.866 195 R HN 0.222 nan 8.270 nan 0.000 0.446 196 S N 0.804 116.307 115.700 -0.329 0.000 2.382 196 S HA -0.153 4.318 4.470 0.001 0.000 0.228 196 S C 1.858 176.511 174.600 0.089 0.000 1.027 196 S CA 1.181 59.212 58.200 -0.282 0.000 0.991 196 S CB 0.006 62.806 63.200 -0.667 0.000 0.823 196 S HN 0.159 nan 8.310 nan 0.000 0.469 197 M N 1.595 121.220 119.600 0.042 0.000 2.132 197 M HA -0.059 4.422 4.480 0.001 0.000 0.263 197 M C 2.177 178.605 176.300 0.214 0.000 1.065 197 M CA 2.247 57.566 55.300 0.031 0.000 1.122 197 M CB -0.831 31.666 32.600 -0.173 0.000 1.365 197 M HN 0.489 nan 8.290 nan 0.000 0.411 198 T N -2.202 112.411 114.554 0.099 0.000 2.867 198 T HA -0.110 4.241 4.350 0.001 0.000 0.268 198 T C 1.999 176.797 174.700 0.163 0.000 1.057 198 T CA 1.400 63.558 62.100 0.097 0.000 1.136 198 T CB -0.448 68.435 68.868 0.025 0.000 0.874 198 T HN 0.418 nan 8.240 nan 0.000 0.466 199 R N -0.463 120.132 120.500 0.160 0.000 2.115 199 R HA 0.223 4.563 4.340 0.001 0.000 0.226 199 R C 2.062 178.517 176.300 0.259 0.000 1.100 199 R CA 1.025 57.223 56.100 0.164 0.000 0.980 199 R CB -0.530 29.839 30.300 0.115 0.000 0.875 199 R HN 0.483 nan 8.270 nan 0.000 0.445 200 F N -0.025 120.045 119.950 0.199 0.000 2.069 200 F HA -0.269 4.259 4.527 0.002 0.000 0.298 200 F C 1.470 177.395 175.800 0.207 0.000 1.113 200 F CA 1.564 59.721 58.000 0.261 0.000 1.214 200 F CB -0.301 38.875 39.000 0.294 0.000 0.978 200 F HN -0.039 nan 8.300 nan 0.000 0.474 201 Y N 0.411 120.802 120.300 0.151 0.000 2.200 201 Y HA -0.090 4.461 4.550 0.002 0.000 0.290 201 Y C 2.640 178.498 175.900 -0.071 0.000 1.137 201 Y CA 1.234 59.322 58.100 -0.020 0.000 1.163 201 Y CB -1.351 37.145 38.460 0.059 0.000 0.988 201 Y HN 0.191 nan 8.280 nan 0.000 0.518 202 A N 0.658 123.566 122.820 0.147 0.000 1.873 202 A HA -0.281 4.040 4.320 0.001 0.000 0.218 202 A C 2.146 179.725 177.584 -0.007 0.000 1.193 202 A CA 2.246 54.317 52.037 0.057 0.000 0.629 202 A CB -0.903 18.135 19.000 0.063 0.000 0.826 202 A HN 0.451 nan 8.150 nan 0.000 0.447 203 N N 0.093 118.805 118.700 0.019 0.000 2.025 203 N HA -0.145 4.596 4.740 0.001 0.000 0.194 203 N C 1.752 177.141 175.510 -0.202 0.000 1.044 203 N CA 1.360 54.430 53.050 0.033 0.000 0.851 203 N CB -0.672 37.966 38.487 0.253 0.000 1.036 203 N HN 0.425 nan 8.380 nan 0.000 0.422 204 L N 1.586 122.511 121.223 -0.497 0.000 2.021 204 L HA -0.273 4.068 4.340 0.001 0.000 0.215 204 L C 1.932 178.442 176.870 -0.599 0.000 1.074 204 L CA 1.850 56.065 54.840 -1.042 0.000 0.760 204 L CB -0.744 40.667 42.059 -1.080 0.000 0.889 204 L HN 0.301 nan 8.230 nan 0.000 0.433 205 Q N -0.324 119.290 119.800 -0.310 0.000 2.030 205 Q HA -0.294 4.047 4.340 0.001 0.000 0.204 205 Q C 2.220 178.116 176.000 -0.173 0.000 0.986 205 Q CA 2.507 58.210 55.803 -0.166 0.000 0.843 205 Q CB -0.208 28.487 28.738 -0.072 0.000 0.904 205 Q HN 0.466 nan 8.270 nan 0.000 0.420 206 K N 0.483 120.779 120.400 -0.173 0.000 2.001 206 K HA -0.256 4.065 4.320 0.001 0.000 0.214 206 K C 2.083 178.542 176.600 -0.234 0.000 1.050 206 K CA 1.589 57.783 56.287 -0.156 0.000 0.934 206 K CB -0.362 32.075 32.500 -0.106 0.000 0.718 206 K HN 0.195 nan 8.250 nan 0.000 0.443 207 A N 0.985 123.605 122.820 -0.333 0.000 1.903 207 A HA -0.175 4.146 4.320 0.001 0.000 0.219 207 A C 2.364 179.632 177.584 -0.526 0.000 1.191 207 A CA 2.128 53.890 52.037 -0.457 0.000 0.638 207 A CB -0.955 17.631 19.000 -0.689 0.000 0.823 207 A HN 0.253 nan 8.150 nan 0.000 0.451 208 V N 0.368 120.080 119.914 -0.336 0.000 2.231 208 V HA -0.332 3.789 4.120 0.001 0.000 0.248 208 V C 2.501 178.541 176.094 -0.091 0.000 1.054 208 V CA 2.469 64.713 62.300 -0.093 0.000 1.015 208 V CB -0.680 31.154 31.823 0.017 0.000 0.638 208 V HN 0.560 nan 8.190 nan 0.000 0.444 209 K N -0.447 119.925 120.400 -0.046 0.000 2.160 209 K HA -0.277 4.044 4.320 0.001 0.000 0.206 209 K C 2.134 178.674 176.600 -0.099 0.000 1.047 209 K CA 1.753 58.064 56.287 0.041 0.000 0.930 209 K CB -0.290 32.199 32.500 -0.019 0.000 0.720 209 K HN 0.597 nan 8.250 nan 0.000 0.450 210 Q N -0.561 119.044 119.800 -0.325 0.000 2.291 210 Q HA -0.120 4.221 4.340 0.001 0.000 0.206 210 Q C 1.542 177.287 176.000 -0.424 0.000 0.976 210 Q CA 1.159 56.719 55.803 -0.405 0.000 0.875 210 Q CB -0.061 28.366 28.738 -0.518 0.000 0.927 210 Q HN 0.299 nan 8.270 nan 0.000 0.450 211 F N -1.438 118.385 119.950 -0.213 0.000 2.615 211 F HA 0.034 4.561 4.527 0.001 0.000 0.297 211 F C 1.145 176.753 175.800 -0.320 0.000 1.124 211 F CA 0.605 58.432 58.000 -0.288 0.000 1.451 211 F CB -0.113 38.661 39.000 -0.377 0.000 1.103 211 F HN 0.130 nan 8.300 nan 0.000 0.569 212 H N -0.709 118.426 119.070 0.109 0.000 2.538 212 H HA 0.205 4.762 4.556 0.002 0.000 0.286 212 H C 0.550 175.893 175.328 0.026 0.000 1.035 212 H CA -0.044 56.044 56.048 0.066 0.000 1.169 212 H CB 0.230 30.023 29.762 0.052 0.000 1.417 212 H HN 0.300 nan 8.280 nan 0.000 0.567 213 E N 0.000 120.241 120.200 0.068 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.418 56.400 0.030 0.000 0.976 213 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440