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 2cy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRIRRAGLED LPGVARVLVD TWRATYRGVV PEAFLEGLSY EGQAERWAQR DATA SEQUENCE LKTPTWPGRL FVAESESGEV VGFAAFGPDR ASGFPGYTAE LWAIYVLPTW DATA SEQUENCE QRKGLGRALF HEGARLLQAE GYGRXLVWVL KENPKGRGFY EHLGGVLLGE DATA SEQUENCE REIELGGAKL WEVAYGFDLG GHKW 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.046 0.000 1.182 1 V CA 0.000 62.337 62.300 0.062 0.000 1.235 1 V CB 0.000 31.859 31.823 0.060 0.000 1.184 2 R N 0.575 121.097 120.500 0.036 0.000 2.803 2 R HA 0.833 5.173 4.340 0.001 0.000 0.276 2 R C -1.458 174.874 176.300 0.052 0.000 0.978 2 R CA -0.506 55.620 56.100 0.043 0.000 0.939 2 R CB 1.246 31.570 30.300 0.041 0.000 1.179 2 R HN 0.219 nan 8.270 nan 0.000 0.472 3 I N 1.741 122.355 120.570 0.074 0.000 2.412 3 I HA 0.597 4.768 4.170 0.001 0.000 0.296 3 I C 0.009 176.224 176.117 0.164 0.000 0.987 3 I CA -0.362 61.009 61.300 0.118 0.000 1.180 3 I CB 1.407 39.470 38.000 0.104 0.000 1.340 3 I HN 0.840 nan 8.210 nan 0.000 0.455 4 R N 4.147 124.776 120.500 0.215 0.000 2.752 4 R HA 0.650 4.990 4.340 0.001 0.000 0.271 4 R C -1.051 175.331 176.300 0.137 0.000 1.026 4 R CA -1.176 55.033 56.100 0.182 0.000 0.901 4 R CB 1.063 31.412 30.300 0.082 0.000 1.243 4 R HN 0.183 nan 8.270 nan 0.000 0.463 5 R N 0.518 120.980 120.500 -0.063 0.000 2.594 5 R HA 0.331 4.671 4.340 0.001 0.000 0.272 5 R C -0.002 176.225 176.300 -0.122 0.000 1.074 5 R CA 0.176 56.091 56.100 -0.309 0.000 1.105 5 R CB 0.943 31.048 30.300 -0.326 0.000 1.008 5 R HN 0.746 nan 8.270 nan 0.000 0.472 6 A N 1.286 124.041 122.820 -0.109 0.000 2.351 6 A HA 0.596 4.917 4.320 0.001 0.000 0.257 6 A C 0.487 178.055 177.584 -0.027 0.000 1.087 6 A CA 0.164 52.178 52.037 -0.039 0.000 0.798 6 A CB 0.680 19.667 19.000 -0.023 0.000 1.033 6 A HN 0.705 nan 8.150 nan 0.000 0.488 7 G N -0.972 107.816 108.800 -0.020 0.000 2.685 7 G HA2 0.481 4.442 3.960 0.001 0.000 0.298 7 G HA3 0.481 4.442 3.960 0.001 0.000 0.298 7 G C 0.423 175.318 174.900 -0.010 0.000 1.277 7 G CA -0.748 44.346 45.100 -0.009 0.000 0.986 7 G HN 0.600 nan 8.290 nan 0.000 0.487 8 L N -0.461 120.760 121.223 -0.003 0.000 2.191 8 L HA -0.026 4.315 4.340 0.001 0.000 0.212 8 L C 2.651 179.509 176.870 -0.020 0.000 1.103 8 L CA 1.136 55.971 54.840 -0.007 0.000 0.769 8 L CB -0.116 41.942 42.059 -0.003 0.000 0.908 8 L HN 0.630 nan 8.230 nan 0.000 0.438 9 E N -0.243 119.944 120.200 -0.022 0.000 2.274 9 E HA -0.172 4.178 4.350 0.001 0.000 0.194 9 E C 1.276 177.850 176.600 -0.044 0.000 0.996 9 E CA 0.752 57.135 56.400 -0.029 0.000 0.840 9 E CB 0.003 29.689 29.700 -0.023 0.000 0.772 9 E HN 0.496 nan 8.360 nan 0.000 0.491 10 D N 0.724 121.094 120.400 -0.050 0.000 2.317 10 D HA -0.059 4.582 4.640 0.001 0.000 0.211 10 D C 1.996 178.230 176.300 -0.110 0.000 0.966 10 D CA 0.424 54.380 54.000 -0.074 0.000 0.876 10 D CB 0.089 40.849 40.800 -0.066 0.000 0.927 10 D HN 0.206 nan 8.370 nan 0.000 0.519 11 L N 0.846 122.012 121.223 -0.095 0.000 2.042 11 L HA -0.144 4.196 4.340 0.001 0.000 0.210 11 L C -0.366 176.422 176.870 -0.138 0.000 1.076 11 L CA 1.365 56.133 54.840 -0.120 0.000 0.749 11 L CB -1.833 40.200 42.059 -0.045 0.000 0.893 11 L HN 0.014 nan 8.230 nan 0.000 0.432 12 P HA -0.148 nan 4.420 nan 0.000 0.215 12 P C 1.611 178.795 177.300 -0.194 0.000 1.153 12 P CA 1.799 64.828 63.100 -0.119 0.000 0.853 12 P CB -0.163 31.488 31.700 -0.082 0.000 0.788 13 G N -0.627 108.064 108.800 -0.181 0.000 2.408 13 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 13 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 13 G C 1.645 176.393 174.900 -0.253 0.000 1.150 13 G CA 0.475 45.452 45.100 -0.205 0.000 0.776 13 G HN 0.143 nan 8.290 nan 0.000 0.542 14 V N 1.528 121.261 119.914 -0.301 0.000 2.343 14 V HA -0.147 3.973 4.120 0.001 0.000 0.247 14 V C 3.324 179.089 176.094 -0.547 0.000 1.051 14 V CA 2.048 64.040 62.300 -0.514 0.000 1.036 14 V CB -0.729 30.683 31.823 -0.685 0.000 0.654 14 V HN 0.465 nan 8.190 nan 0.000 0.451 15 A N -0.210 122.388 122.820 -0.369 0.000 1.933 15 A HA -0.214 4.107 4.320 0.001 0.000 0.218 15 A C 2.358 179.779 177.584 -0.273 0.000 1.175 15 A CA 1.708 53.600 52.037 -0.241 0.000 0.628 15 A CB -0.439 18.499 19.000 -0.103 0.000 0.814 15 A HN 0.535 nan 8.150 nan 0.000 0.444 16 R N -0.787 119.446 120.500 -0.445 0.000 2.073 16 R HA -0.034 4.306 4.340 0.001 0.000 0.229 16 R C 2.028 178.201 176.300 -0.212 0.000 1.120 16 R CA 1.274 57.001 56.100 -0.622 0.000 0.967 16 R CB -0.569 29.306 30.300 -0.709 0.000 0.862 16 R HN 0.378 nan 8.270 nan 0.000 0.436 17 V N 2.066 121.898 119.914 -0.136 0.000 2.287 17 V HA -0.258 3.863 4.120 0.001 0.000 0.248 17 V C 2.371 178.560 176.094 0.159 0.000 1.053 17 V CA 1.536 63.865 62.300 0.048 0.000 1.027 17 V CB -0.573 31.330 31.823 0.133 0.000 0.646 17 V HN 0.324 nan 8.190 nan 0.000 0.447 18 L N 0.195 121.484 121.223 0.109 0.000 1.970 18 L HA -0.138 4.203 4.340 0.001 0.000 0.212 18 L C 2.485 179.425 176.870 0.117 0.000 1.071 18 L CA 2.268 57.204 54.840 0.159 0.000 0.751 18 L CB -0.892 41.187 42.059 0.033 0.000 0.889 18 L HN 0.216 nan 8.230 nan 0.000 0.432 19 V N 0.690 120.661 119.914 0.095 0.000 2.295 19 V HA -0.277 3.843 4.120 0.001 0.000 0.246 19 V C 2.393 178.640 176.094 0.255 0.000 1.049 19 V CA 1.980 64.387 62.300 0.178 0.000 1.024 19 V CB -0.706 31.311 31.823 0.324 0.000 0.648 19 V HN 0.432 nan 8.190 nan 0.000 0.447 20 D N -0.092 120.449 120.400 0.234 0.000 2.144 20 D HA -0.120 4.520 4.640 0.001 0.000 0.199 20 D C 2.268 178.678 176.300 0.183 0.000 0.984 20 D CA 1.830 55.956 54.000 0.209 0.000 0.834 20 D CB -0.411 40.491 40.800 0.170 0.000 0.955 20 D HN 0.424 nan 8.370 nan 0.000 0.465 21 T N -0.400 114.265 114.554 0.185 0.000 2.904 21 T HA -0.117 4.234 4.350 0.001 0.000 0.267 21 T C 1.631 176.386 174.700 0.092 0.000 1.059 21 T CA 0.475 62.669 62.100 0.158 0.000 1.137 21 T CB -0.282 68.739 68.868 0.255 0.000 0.879 21 T HN 0.200 nan 8.240 nan 0.000 0.467 22 W N 2.166 123.416 121.300 -0.084 0.000 2.335 22 W HA -0.013 4.647 4.660 0.001 0.000 0.311 22 W C 2.599 179.142 176.519 0.040 0.000 1.213 22 W CA 0.838 58.171 57.345 -0.021 0.000 1.274 22 W CB -0.324 29.224 29.460 0.147 0.000 1.148 22 W HN 0.129 nan 8.180 nan 0.000 0.498 23 R N -0.594 120.103 120.500 0.327 0.000 2.081 23 R HA -0.111 4.229 4.340 0.001 0.000 0.235 23 R C 2.286 178.663 176.300 0.129 0.000 1.131 23 R CA 1.579 57.820 56.100 0.235 0.000 0.960 23 R CB -0.850 29.568 30.300 0.196 0.000 0.856 23 R HN 0.149 nan 8.270 nan 0.000 0.436 24 A N -0.000 122.867 122.820 0.079 0.000 1.929 24 A HA -0.073 4.247 4.320 0.001 0.000 0.216 24 A C 2.044 179.604 177.584 -0.039 0.000 1.176 24 A CA 1.509 53.566 52.037 0.034 0.000 0.628 24 A CB -0.372 18.652 19.000 0.042 0.000 0.816 24 A HN 0.243 nan 8.150 nan 0.000 0.444 25 T N -1.338 113.110 114.554 -0.177 0.000 2.937 25 T HA -0.014 4.336 4.350 0.001 0.000 0.260 25 T C 0.999 175.518 174.700 -0.302 0.000 1.051 25 T CA 1.116 63.008 62.100 -0.347 0.000 1.141 25 T CB -0.313 68.143 68.868 -0.688 0.000 0.879 25 T HN 0.516 nan 8.240 nan 0.000 0.459 26 Y N 1.279 121.604 120.300 0.041 0.000 2.493 26 Y HA 0.387 4.938 4.550 0.001 0.000 0.275 26 Y C 0.951 176.894 175.900 0.071 0.000 1.183 26 Y CA -1.322 56.796 58.100 0.030 0.000 1.258 26 Y CB -0.650 37.801 38.460 -0.015 0.000 1.108 26 Y HN -0.069 nan 8.280 nan 0.000 0.521 27 R N 0.651 121.253 120.500 0.169 0.000 2.504 27 R HA 0.098 4.438 4.340 0.001 0.000 0.291 27 R C 1.301 177.677 176.300 0.125 0.000 0.974 27 R CA 1.197 57.380 56.100 0.138 0.000 1.077 27 R CB -0.240 30.116 30.300 0.094 0.000 0.926 27 R HN 0.658 nan 8.270 nan 0.000 0.407 28 G N 1.655 110.525 108.800 0.118 0.000 2.155 28 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 28 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 28 G C 0.450 175.408 174.900 0.096 0.000 0.983 28 G CA 0.337 45.494 45.100 0.095 0.000 0.676 28 G HN 0.497 nan 8.290 nan 0.000 0.528 29 V N -1.285 118.700 119.914 0.118 0.000 3.058 29 V HA 0.285 4.405 4.120 0.001 0.000 0.233 29 V C 1.226 177.353 176.094 0.054 0.000 1.255 29 V CA 1.046 63.403 62.300 0.094 0.000 1.267 29 V CB 1.006 32.910 31.823 0.134 0.000 1.049 29 V HN 0.203 nan 8.190 nan 0.000 0.486 30 V N 2.006 121.972 119.914 0.087 0.000 2.472 30 V HA 0.411 4.531 4.120 0.001 0.000 0.290 30 V C -2.439 173.729 176.094 0.124 0.000 1.037 30 V CA -1.981 60.347 62.300 0.047 0.000 0.908 30 V CB 1.295 33.157 31.823 0.065 0.000 0.985 30 V HN 0.298 nan 8.190 nan 0.000 0.454 31 P HA 0.024 nan 4.420 nan 0.000 0.263 31 P C 0.719 178.139 177.300 0.199 0.000 1.175 31 P CA 0.352 63.535 63.100 0.139 0.000 0.761 31 P CB 0.499 32.279 31.700 0.132 0.000 0.794 32 E N 2.618 122.908 120.200 0.149 0.000 2.085 32 E HA -0.263 4.088 4.350 0.001 0.000 0.194 32 E C 1.971 178.654 176.600 0.138 0.000 0.994 32 E CA 1.579 58.064 56.400 0.141 0.000 0.801 32 E CB -0.346 29.412 29.700 0.096 0.000 0.743 32 E HN 0.532 nan 8.360 nan 0.000 0.453 33 A N 1.391 124.284 122.820 0.122 0.000 1.859 33 A HA -0.252 4.068 4.320 0.001 0.000 0.217 33 A C 2.044 179.689 177.584 0.102 0.000 1.198 33 A CA 1.661 53.752 52.037 0.091 0.000 0.629 33 A CB -1.032 18.019 19.000 0.085 0.000 0.830 33 A HN 0.358 nan 8.150 nan 0.000 0.446 34 F N 0.471 120.450 119.950 0.048 0.000 2.095 34 F HA -0.192 4.335 4.527 0.001 0.000 0.298 34 F C 2.029 177.872 175.800 0.072 0.000 1.104 34 F CA 2.018 60.050 58.000 0.054 0.000 1.232 34 F CB -0.216 38.834 39.000 0.083 0.000 0.987 34 F HN 0.161 nan 8.300 nan 0.000 0.475 35 L N -0.023 121.427 121.223 0.378 0.000 2.083 35 L HA -0.221 4.120 4.340 0.001 0.000 0.209 35 L C 2.292 179.218 176.870 0.093 0.000 1.083 35 L CA 1.725 56.749 54.840 0.306 0.000 0.752 35 L CB -0.829 41.431 42.059 0.335 0.000 0.899 35 L HN 0.211 nan 8.230 nan 0.000 0.433 36 E N 0.043 120.272 120.200 0.049 0.000 2.150 36 E HA -0.141 4.210 4.350 0.001 0.000 0.193 36 E C 2.255 178.799 176.600 -0.094 0.000 0.985 36 E CA 0.913 57.304 56.400 -0.015 0.000 0.814 36 E CB -0.284 29.413 29.700 -0.005 0.000 0.752 36 E HN 0.559 nan 8.360 nan 0.000 0.466 37 G N 1.761 110.471 108.800 -0.151 0.000 2.422 37 G HA2 -0.142 3.819 3.960 0.001 0.000 0.218 37 G HA3 -0.142 3.819 3.960 0.001 0.000 0.218 37 G C 0.807 175.534 174.900 -0.289 0.000 1.140 37 G CA 0.014 44.969 45.100 -0.242 0.000 0.775 37 G HN 0.046 nan 8.290 nan 0.000 0.545 38 L N 1.083 122.116 121.223 -0.317 0.000 2.605 38 L HA 0.122 4.463 4.340 0.001 0.000 0.296 38 L C 0.671 177.420 176.870 -0.201 0.000 1.255 38 L CA 0.086 54.758 54.840 -0.280 0.000 0.879 38 L CB 0.448 42.391 42.059 -0.194 0.000 1.124 38 L HN 0.174 nan 8.230 nan 0.000 0.507 39 S N 1.589 117.193 115.700 -0.161 0.000 2.519 39 S HA 0.363 4.834 4.470 0.001 0.000 0.309 39 S C 0.708 175.320 174.600 0.020 0.000 1.100 39 S CA -0.737 57.393 58.200 -0.117 0.000 1.059 39 S CB 0.795 63.927 63.200 -0.113 0.000 1.008 39 S HN 0.526 nan 8.310 nan 0.000 0.478 40 Y N 2.364 122.621 120.300 -0.070 0.000 2.145 40 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 40 Y C 2.384 178.252 175.900 -0.054 0.000 1.145 40 Y CA 1.343 59.408 58.100 -0.058 0.000 1.148 40 Y CB 0.077 38.511 38.460 -0.044 0.000 0.981 40 Y HN 0.713 nan 8.280 nan 0.000 0.507 41 E N -0.169 120.100 120.200 0.115 0.000 2.047 41 E HA -0.152 4.199 4.350 0.001 0.000 0.191 41 E C 2.463 179.065 176.600 0.002 0.000 0.987 41 E CA 0.771 57.195 56.400 0.040 0.000 0.799 41 E CB -0.399 29.308 29.700 0.011 0.000 0.752 41 E HN 0.507 nan 8.360 nan 0.000 0.449 42 G N 1.174 109.960 108.800 -0.023 0.000 2.459 42 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 42 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 42 G C 1.526 176.395 174.900 -0.051 0.000 1.183 42 G CA 0.568 45.634 45.100 -0.058 0.000 0.776 42 G HN 0.103 nan 8.290 nan 0.000 0.552 43 Q N 0.503 120.293 119.800 -0.016 0.000 2.061 43 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 43 Q C 3.016 179.090 176.000 0.124 0.000 0.984 43 Q CA 1.594 57.422 55.803 0.042 0.000 0.846 43 Q CB -0.838 27.948 28.738 0.080 0.000 0.902 43 Q HN 0.453 nan 8.270 nan 0.000 0.421 44 A N 0.826 123.692 122.820 0.076 0.000 1.933 44 A HA -0.214 4.107 4.320 0.001 0.000 0.218 44 A C 2.065 179.675 177.584 0.042 0.000 1.175 44 A CA 1.842 53.919 52.037 0.067 0.000 0.628 44 A CB -0.382 18.625 19.000 0.011 0.000 0.814 44 A HN 0.306 nan 8.150 nan 0.000 0.444 45 E N 0.378 120.572 120.200 -0.010 0.000 2.072 45 E HA -0.134 4.217 4.350 0.001 0.000 0.191 45 E C 2.144 178.683 176.600 -0.101 0.000 0.985 45 E CA 1.384 57.755 56.400 -0.049 0.000 0.801 45 E CB -0.299 29.365 29.700 -0.060 0.000 0.750 45 E HN 0.612 nan 8.360 nan 0.000 0.452 46 R N -0.908 119.497 120.500 -0.158 0.000 2.083 46 R HA -0.144 4.196 4.340 0.001 0.000 0.237 46 R C 2.388 178.444 176.300 -0.406 0.000 1.137 46 R CA 1.795 57.705 56.100 -0.316 0.000 0.951 46 R CB -0.653 29.393 30.300 -0.424 0.000 0.851 46 R HN 0.297 nan 8.270 nan 0.000 0.434 47 W N 0.703 121.908 121.300 -0.159 0.000 2.363 47 W HA -0.087 4.573 4.660 0.001 0.000 0.296 47 W C 2.606 178.987 176.519 -0.230 0.000 1.212 47 W CA 0.943 58.173 57.345 -0.190 0.000 1.260 47 W CB -0.306 29.077 29.460 -0.129 0.000 1.131 47 W HN 0.196 nan 8.180 nan 0.000 0.530 48 A N 0.797 123.629 122.820 0.020 0.000 1.908 48 A HA -0.326 3.995 4.320 0.001 0.000 0.218 48 A C 1.912 179.432 177.584 -0.106 0.000 1.181 48 A CA 2.243 54.261 52.037 -0.031 0.000 0.627 48 A CB -1.117 17.867 19.000 -0.025 0.000 0.818 48 A HN 0.445 nan 8.150 nan 0.000 0.445 49 Q N 0.069 119.774 119.800 -0.158 0.000 2.050 49 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 49 Q C 1.963 177.800 176.000 -0.271 0.000 0.980 49 Q CA 2.139 57.833 55.803 -0.182 0.000 0.840 49 Q CB -0.507 28.116 28.738 -0.191 0.000 0.898 49 Q HN 0.625 nan 8.270 nan 0.000 0.424 50 R N 0.163 120.376 120.500 -0.479 0.000 2.083 50 R HA -0.016 4.324 4.340 0.001 0.000 0.237 50 R C 2.492 178.433 176.300 -0.600 0.000 1.137 50 R CA 1.647 57.184 56.100 -0.938 0.000 0.951 50 R CB -0.605 28.659 30.300 -1.726 0.000 0.851 50 R HN 0.294 nan 8.270 nan 0.000 0.434 51 L N 0.941 121.975 121.223 -0.316 0.000 2.127 51 L HA -0.202 4.138 4.340 0.001 0.000 0.211 51 L C 1.865 178.760 176.870 0.043 0.000 1.089 51 L CA 1.468 56.310 54.840 0.004 0.000 0.757 51 L CB -0.127 41.962 42.059 0.050 0.000 0.899 51 L HN 0.214 nan 8.230 nan 0.000 0.434 52 K N -1.171 119.214 120.400 -0.025 0.000 2.418 52 K HA 0.019 4.340 4.320 0.001 0.000 0.195 52 K C 0.314 176.928 176.600 0.023 0.000 1.035 52 K CA 0.251 56.539 56.287 0.002 0.000 1.003 52 K CB 0.088 32.574 32.500 -0.024 0.000 0.793 52 K HN 0.188 nan 8.250 nan 0.000 0.494 53 T N 2.956 117.526 114.554 0.027 0.000 2.739 53 T HA 0.114 4.465 4.350 0.001 0.000 0.298 53 T C -2.017 172.785 174.700 0.169 0.000 0.929 53 T CA -1.425 60.722 62.100 0.078 0.000 1.014 53 T CB 1.327 70.232 68.868 0.062 0.000 0.914 53 T HN -0.054 nan 8.240 nan 0.000 0.509 54 P HA -0.127 nan 4.420 nan 0.000 0.216 54 P C 1.636 179.027 177.300 0.151 0.000 1.150 54 P CA 1.050 64.226 63.100 0.125 0.000 0.843 54 P CB -0.027 31.723 31.700 0.082 0.000 0.787 55 T N -7.081 107.570 114.554 0.162 0.000 3.107 55 T HA 0.002 4.352 4.350 0.001 0.000 0.249 55 T C 0.123 174.969 174.700 0.243 0.000 1.096 55 T CA -0.566 61.632 62.100 0.163 0.000 1.012 55 T CB -0.872 68.073 68.868 0.129 0.000 0.977 55 T HN -0.020 nan 8.240 nan 0.000 0.527 56 W N 4.701 126.060 121.300 0.098 0.000 2.381 56 W HA 0.330 4.990 4.660 0.001 0.000 0.321 56 W C -1.645 174.973 176.519 0.164 0.000 1.407 56 W CA -2.500 54.931 57.345 0.143 0.000 1.274 56 W CB 1.027 30.578 29.460 0.151 0.000 1.310 56 W HN 0.065 nan 8.180 nan 0.000 0.551 57 P HA 0.094 nan 4.420 nan 0.000 0.249 57 P C 0.606 177.529 177.300 -0.628 0.000 1.229 57 P CA 0.155 63.106 63.100 -0.248 0.000 0.788 57 P CB 0.165 31.849 31.700 -0.028 0.000 1.072 58 G N 1.210 109.085 108.800 -1.542 0.000 2.527 58 G HA2 0.336 4.296 3.960 0.001 0.000 0.248 58 G HA3 0.336 4.296 3.960 0.001 0.000 0.248 58 G C -0.219 174.114 174.900 -0.946 0.000 1.231 58 G CA -0.384 43.656 45.100 -1.767 0.000 0.838 58 G HN 0.019 nan 8.290 nan 0.000 0.570 59 R N 1.070 121.302 120.500 -0.446 0.000 2.532 59 R HA 0.352 4.693 4.340 0.001 0.000 0.297 59 R C -1.224 175.144 176.300 0.113 0.000 0.984 59 R CA -0.892 55.143 56.100 -0.108 0.000 0.884 59 R CB 1.918 32.192 30.300 -0.043 0.000 1.182 59 R HN 0.262 nan 8.270 nan 0.000 0.442 60 L N 4.010 125.263 121.223 0.049 0.000 2.322 60 L HA 0.586 4.927 4.340 0.001 0.000 0.281 60 L C -0.710 176.070 176.870 -0.149 0.000 1.014 60 L CA -0.518 54.394 54.840 0.119 0.000 0.815 60 L CB 1.076 43.243 42.059 0.179 0.000 1.247 60 L HN 0.476 nan 8.230 nan 0.000 0.421 61 F N 2.257 122.313 119.950 0.178 0.000 2.577 61 F HA 0.687 5.214 4.527 0.001 0.000 0.318 61 F C 0.209 176.090 175.800 0.135 0.000 1.065 61 F CA -0.828 57.255 58.000 0.138 0.000 0.929 61 F CB 2.217 41.312 39.000 0.158 0.000 1.237 61 F HN 0.208 nan 8.300 nan 0.000 0.468 62 V N -0.354 119.723 119.914 0.271 0.000 2.962 62 V HA 0.991 5.112 4.120 0.001 0.000 0.313 62 V C -0.956 175.218 176.094 0.133 0.000 1.099 62 V CA -1.210 61.195 62.300 0.175 0.000 0.971 62 V CB 1.391 33.257 31.823 0.072 0.000 1.028 62 V HN 1.002 nan 8.190 nan 0.000 0.430 63 A N 1.970 124.831 122.820 0.068 0.000 2.318 63 A HA 0.784 5.105 4.320 0.001 0.000 0.324 63 A C -0.292 177.252 177.584 -0.067 0.000 1.170 63 A CA -0.616 51.430 52.037 0.015 0.000 0.810 63 A CB 0.812 19.811 19.000 -0.000 0.000 1.198 63 A HN 0.950 nan 8.150 nan 0.000 0.484 64 E N 1.110 121.275 120.200 -0.058 0.000 2.242 64 E HA 0.451 4.801 4.350 0.001 0.000 0.275 64 E C 0.393 176.916 176.600 -0.129 0.000 1.002 64 E CA -0.405 55.936 56.400 -0.100 0.000 0.841 64 E CB 1.494 31.170 29.700 -0.040 0.000 1.109 64 E HN 0.803 nan 8.360 nan 0.000 0.394 65 S N 0.986 116.572 115.700 -0.190 0.000 2.661 65 S HA 0.055 4.525 4.470 0.001 0.000 0.265 65 S C 1.147 175.782 174.600 0.058 0.000 1.225 65 S CA -0.525 57.636 58.200 -0.066 0.000 0.986 65 S CB 1.218 64.398 63.200 -0.034 0.000 1.008 65 S HN 0.726 nan 8.310 nan 0.000 0.565 66 E N 0.389 120.679 120.200 0.150 0.000 2.085 66 E HA -0.186 4.165 4.350 0.001 0.000 0.194 66 E C 1.977 178.620 176.600 0.072 0.000 0.994 66 E CA 1.590 58.053 56.400 0.104 0.000 0.801 66 E CB -0.300 29.470 29.700 0.117 0.000 0.743 66 E HN 0.805 nan 8.360 nan 0.000 0.453 67 S N -1.583 114.165 115.700 0.081 0.000 2.527 67 S HA 0.116 4.586 4.470 0.001 0.000 0.222 67 S C 1.386 176.001 174.600 0.025 0.000 0.985 67 S CA 0.850 59.083 58.200 0.054 0.000 0.921 67 S CB 0.646 63.887 63.200 0.067 0.000 0.772 67 S HN 0.460 nan 8.310 nan 0.000 0.529 68 G N 0.238 109.042 108.800 0.006 0.000 2.192 68 G HA2 -0.149 3.811 3.960 0.001 0.000 0.193 68 G HA3 -0.149 3.811 3.960 0.001 0.000 0.193 68 G C -0.254 174.613 174.900 -0.055 0.000 0.999 68 G CA -0.160 44.928 45.100 -0.020 0.000 0.659 68 G HN 0.483 nan 8.290 nan 0.000 0.503 69 E N 0.275 120.427 120.200 -0.081 0.000 2.404 69 E HA 0.371 4.722 4.350 0.001 0.000 0.261 69 E C 0.482 176.958 176.600 -0.206 0.000 1.074 69 E CA -0.288 56.032 56.400 -0.133 0.000 0.917 69 E CB 1.760 31.369 29.700 -0.152 0.000 0.965 69 E HN 0.154 nan 8.360 nan 0.000 0.433 70 V N 3.020 122.821 119.914 -0.189 0.000 2.389 70 V HA 0.005 4.125 4.120 0.001 0.000 0.264 70 V C 1.104 177.034 176.094 -0.272 0.000 1.049 70 V CA -0.009 62.181 62.300 -0.183 0.000 0.932 70 V CB 0.681 32.425 31.823 -0.132 0.000 1.011 70 V HN 0.569 nan 8.190 nan 0.000 0.475 71 V N 2.073 121.766 119.914 -0.369 0.000 3.477 71 V HA 0.753 4.874 4.120 0.001 0.000 0.297 71 V C 0.569 176.540 176.094 -0.204 0.000 1.433 71 V CA 0.511 62.515 62.300 -0.493 0.000 1.052 71 V CB 0.287 31.316 31.823 -1.322 0.000 0.895 71 V HN 0.801 nan 8.190 nan 0.000 0.438 72 G N 0.635 109.393 108.800 -0.071 0.000 2.698 72 G HA2 0.687 4.647 3.960 0.001 0.000 0.293 72 G HA3 0.687 4.647 3.960 0.001 0.000 0.293 72 G C -1.606 173.414 174.900 0.200 0.000 1.437 72 G CA -0.355 44.781 45.100 0.060 0.000 0.852 72 G HN 0.889 nan 8.290 nan 0.000 0.499 73 F N -0.727 119.232 119.950 0.014 0.000 2.713 73 F HA 0.919 5.446 4.527 0.001 0.000 0.311 73 F C -0.797 175.032 175.800 0.047 0.000 1.141 73 F CA -1.260 56.753 58.000 0.022 0.000 0.939 73 F CB 1.524 40.490 39.000 -0.056 0.000 1.325 73 F HN 1.230 nan 8.300 nan 0.000 0.453 74 A N 1.572 124.367 122.820 -0.042 0.000 2.517 74 A HA 0.926 5.247 4.320 0.001 0.000 0.297 74 A C -1.736 175.862 177.584 0.024 0.000 1.050 74 A CA -0.319 51.575 52.037 -0.239 0.000 0.694 74 A CB 1.184 20.114 19.000 -0.117 0.000 1.277 74 A HN 2.027 nan 8.150 nan 0.000 0.400 75 A N 1.412 124.118 122.820 -0.190 0.000 2.331 75 A HA 0.897 5.218 4.320 0.001 0.000 0.320 75 A C -1.219 176.071 177.584 -0.490 0.000 1.138 75 A CA -0.334 51.723 52.037 0.034 0.000 0.790 75 A CB 0.401 19.696 19.000 0.490 0.000 1.206 75 A HN 0.837 nan 8.150 nan 0.000 0.470 76 F N 0.944 120.715 119.950 -0.298 0.000 2.563 76 F HA 0.826 5.354 4.527 0.001 0.000 0.316 76 F C 0.759 175.839 175.800 -1.200 0.000 1.076 76 F CA 0.066 57.665 58.000 -0.667 0.000 0.921 76 F CB 2.814 41.537 39.000 -0.461 0.000 1.209 76 F HN 0.945 nan 8.300 nan 0.000 0.462 77 G N 0.761 108.774 108.800 -1.311 0.000 2.489 77 G HA2 0.562 4.523 3.960 0.001 0.000 0.305 77 G HA3 0.562 4.523 3.960 0.001 0.000 0.305 77 G C -3.392 171.153 174.900 -0.591 0.000 1.311 77 G CA -1.138 43.214 45.100 -1.246 0.000 0.813 77 G HN 0.273 nan 8.290 nan 0.000 0.480 78 P HA 0.225 nan 4.420 nan 0.000 0.272 78 P C -0.621 176.888 177.300 0.349 0.000 1.230 78 P CA -0.004 63.200 63.100 0.174 0.000 0.788 78 P CB 0.928 32.843 31.700 0.358 0.000 0.949 79 D N 1.128 121.707 120.400 0.298 0.000 2.449 79 D HA -0.047 4.594 4.640 0.001 0.000 0.236 79 D C 0.064 176.576 176.300 0.354 0.000 1.149 79 D CA 0.239 54.453 54.000 0.355 0.000 0.878 79 D CB 0.342 41.332 40.800 0.316 0.000 1.198 79 D HN 0.161 nan 8.370 nan 0.000 0.446 80 R N 2.895 123.595 120.500 0.334 0.000 3.785 80 R HA 0.452 4.792 4.340 0.001 0.000 0.255 80 R C -0.038 176.361 176.300 0.165 0.000 1.485 80 R CA -0.060 56.155 56.100 0.192 0.000 1.555 80 R CB 0.108 30.446 30.300 0.063 0.000 1.362 80 R HN 0.561 nan 8.270 nan 0.000 0.702 81 A N 0.599 123.528 122.820 0.182 0.000 2.362 81 A HA -0.217 4.103 4.320 0.001 0.000 0.290 81 A C 1.042 178.732 177.584 0.178 0.000 1.441 81 A CA 0.850 52.978 52.037 0.152 0.000 0.743 81 A CB -1.547 17.504 19.000 0.086 0.000 1.125 81 A HN 0.595 nan 8.150 nan 0.000 0.378 82 S N -0.598 115.285 115.700 0.304 0.000 2.496 82 S HA 0.352 4.823 4.470 0.001 0.000 0.224 82 S C 1.859 176.620 174.600 0.268 0.000 0.996 82 S CA 1.115 59.586 58.200 0.452 0.000 0.927 82 S CB 0.095 63.792 63.200 0.827 0.000 0.774 82 S HN 2.554 nan 8.310 nan 0.000 0.524 83 G N 0.981 109.859 108.800 0.131 0.000 2.149 83 G HA2 -0.240 3.720 3.960 0.001 0.000 0.235 83 G HA3 -0.240 3.720 3.960 0.001 0.000 0.235 83 G C -0.174 174.559 174.900 -0.278 0.000 1.018 83 G CA -0.418 44.631 45.100 -0.086 0.000 0.728 83 G HN 0.457 nan 8.290 nan 0.000 0.508 84 F N 0.846 120.897 119.950 0.169 0.000 2.443 84 F HA 0.422 4.949 4.527 0.001 0.000 0.369 84 F C -1.903 174.047 175.800 0.250 0.000 1.090 84 F CA -2.264 55.845 58.000 0.181 0.000 1.129 84 F CB 1.837 40.901 39.000 0.108 0.000 1.367 84 F HN -0.136 nan 8.300 nan 0.000 0.465 85 P HA 0.130 nan 4.420 nan 0.000 0.263 85 P C 0.889 178.318 177.300 0.215 0.000 1.175 85 P CA 1.122 64.346 63.100 0.206 0.000 0.761 85 P CB 0.712 32.490 31.700 0.130 0.000 0.794 86 G N 1.353 110.220 108.800 0.112 0.000 2.213 86 G HA2 -0.253 3.708 3.960 0.001 0.000 0.236 86 G HA3 -0.253 3.708 3.960 0.001 0.000 0.236 86 G C -0.357 174.398 174.900 -0.242 0.000 0.991 86 G CA -0.452 44.615 45.100 -0.054 0.000 0.629 86 G HN 0.477 nan 8.290 nan 0.000 0.517 87 Y N 1.932 122.315 120.300 0.138 0.000 2.478 87 Y HA 0.483 5.033 4.550 0.001 0.000 0.329 87 Y C 1.700 177.696 175.900 0.160 0.000 0.967 87 Y CA 0.245 58.420 58.100 0.125 0.000 1.255 87 Y CB 1.518 40.041 38.460 0.105 0.000 1.103 87 Y HN 0.213 nan 8.280 nan 0.000 0.497 88 T N -1.339 113.349 114.554 0.223 0.000 3.037 88 T HA 0.492 4.843 4.350 0.001 0.000 0.251 88 T C 0.791 175.670 174.700 0.298 0.000 1.079 88 T CA 0.243 62.516 62.100 0.289 0.000 1.067 88 T CB 0.248 69.295 68.868 0.299 0.000 0.948 88 T HN 0.434 nan 8.240 nan 0.000 0.496 89 A N 0.681 123.574 122.820 0.123 0.000 2.299 89 A HA 0.798 5.119 4.320 0.001 0.000 0.332 89 A C -0.469 177.089 177.584 -0.044 0.000 1.131 89 A CA -0.844 51.060 52.037 -0.222 0.000 0.844 89 A CB 1.432 20.114 19.000 -0.530 0.000 1.251 89 A HN 0.441 nan 8.150 nan 0.000 0.486 90 E N 0.556 120.688 120.200 -0.114 0.000 2.366 90 E HA 0.417 4.768 4.350 0.001 0.000 0.278 90 E C -1.985 174.527 176.600 -0.147 0.000 0.923 90 E CA -0.602 55.814 56.400 0.026 0.000 0.761 90 E CB 1.607 31.510 29.700 0.339 0.000 1.231 90 E HN 0.624 nan 8.360 nan 0.000 0.443 91 L N 5.477 126.626 121.223 -0.124 0.000 2.282 91 L HA 0.202 4.542 4.340 0.001 0.000 0.287 91 L C 0.197 177.069 176.870 0.003 0.000 1.075 91 L CA -0.537 54.103 54.840 -0.334 0.000 0.839 91 L CB 0.103 41.938 42.059 -0.373 0.000 1.219 91 L HN 0.793 nan 8.230 nan 0.000 0.434 92 W N 3.759 124.991 121.300 -0.113 0.000 2.388 92 W HA 0.083 4.744 4.660 0.001 0.000 0.294 92 W C 0.840 177.466 176.519 0.178 0.000 1.212 92 W CA 0.278 57.690 57.345 0.113 0.000 1.271 92 W CB -0.453 29.154 29.460 0.245 0.000 1.126 92 W HN 0.562 nan 8.180 nan 0.000 0.535 93 A N -0.710 122.259 122.820 0.249 0.000 2.594 93 A HA 0.623 4.944 4.320 0.001 0.000 0.296 93 A C -1.695 175.729 177.584 -0.266 0.000 1.061 93 A CA -0.581 51.571 52.037 0.191 0.000 0.689 93 A CB 1.183 20.527 19.000 0.574 0.000 1.280 93 A HN 0.071 nan 8.150 nan 0.000 0.406 94 I N 1.139 121.427 120.570 -0.470 0.000 2.627 94 I HA 0.677 4.847 4.170 0.001 0.000 0.288 94 I C -2.296 173.261 176.117 -0.933 0.000 1.202 94 I CA -0.423 60.499 61.300 -0.630 0.000 1.050 94 I CB 1.471 39.269 38.000 -0.337 0.000 1.264 94 I HN 0.717 nan 8.210 nan 0.000 0.429 95 Y N 5.282 125.283 120.300 -0.498 0.000 2.479 95 Y HA 0.632 5.183 4.550 0.001 0.000 0.338 95 Y C -0.854 174.966 175.900 -0.133 0.000 1.055 95 Y CA -0.788 57.178 58.100 -0.222 0.000 1.023 95 Y CB 2.382 40.848 38.460 0.010 0.000 1.287 95 Y HN 0.168 nan 8.280 nan 0.000 0.447 96 V N 4.314 124.246 119.914 0.030 0.000 2.588 96 V HA 0.359 4.479 4.120 0.001 0.000 0.304 96 V C -0.199 175.964 176.094 0.115 0.000 1.042 96 V CA -1.108 61.216 62.300 0.041 0.000 0.877 96 V CB 1.965 33.768 31.823 -0.033 0.000 0.996 96 V HN 0.627 nan 8.190 nan 0.000 0.425 97 L N 6.497 127.813 121.223 0.155 0.000 2.559 97 L HA 0.018 4.358 4.340 0.001 0.000 0.282 97 L C -1.108 175.893 176.870 0.218 0.000 1.232 97 L CA -0.738 54.228 54.840 0.212 0.000 0.885 97 L CB 0.372 42.605 42.059 0.290 0.000 1.131 97 L HN 0.482 nan 8.230 nan 0.000 0.498 98 P HA -0.252 nan 4.420 nan 0.000 0.219 98 P C 1.395 178.740 177.300 0.074 0.000 1.161 98 P CA 2.036 65.185 63.100 0.083 0.000 0.909 98 P CB -0.039 31.700 31.700 0.064 0.000 0.793 99 T N -6.345 108.263 114.554 0.090 0.000 3.118 99 T HA -0.088 4.263 4.350 0.001 0.000 0.260 99 T C 1.370 176.014 174.700 -0.093 0.000 1.139 99 T CA 0.420 62.491 62.100 -0.048 0.000 1.085 99 T CB -0.651 68.114 68.868 -0.171 0.000 0.934 99 T HN 0.214 nan 8.240 nan 0.000 0.518 100 W N 1.753 123.046 121.300 -0.011 0.000 3.127 100 W HA 0.374 5.035 4.660 0.001 0.000 0.344 100 W C 0.505 177.004 176.519 -0.033 0.000 1.151 100 W CA -0.852 56.484 57.345 -0.014 0.000 1.765 100 W CB 0.074 29.533 29.460 -0.002 0.000 1.085 100 W HN 0.391 nan 8.180 nan 0.000 0.596 101 Q N 0.531 120.408 119.800 0.127 0.000 2.443 101 Q HA 0.088 4.428 4.340 0.001 0.000 0.232 101 Q C 0.682 176.681 176.000 -0.002 0.000 1.026 101 Q CA 0.141 55.958 55.803 0.024 0.000 0.924 101 Q CB 0.427 29.150 28.738 -0.026 0.000 1.256 101 Q HN -0.136 nan 8.270 nan 0.000 0.519 102 R N 0.653 121.133 120.500 -0.034 0.000 3.525 102 R HA -0.201 4.140 4.340 0.001 0.000 0.276 102 R C -0.617 175.679 176.300 -0.006 0.000 1.116 102 R CA 1.012 57.095 56.100 -0.030 0.000 0.745 102 R CB -1.855 28.419 30.300 -0.042 0.000 1.185 102 R HN 0.671 nan 8.270 nan 0.000 0.454 103 K N -0.719 119.694 120.400 0.021 0.000 2.536 103 K HA 0.235 4.556 4.320 0.001 0.000 0.203 103 K C 1.020 177.650 176.600 0.050 0.000 1.063 103 K CA 0.429 56.740 56.287 0.040 0.000 1.063 103 K CB 1.152 33.700 32.500 0.079 0.000 0.843 103 K HN 0.382 nan 8.250 nan 0.000 0.521 104 G N 1.160 109.985 108.800 0.043 0.000 2.179 104 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 104 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 104 G C 0.692 175.629 174.900 0.063 0.000 0.977 104 G CA 0.115 45.248 45.100 0.055 0.000 0.641 104 G HN 0.142 nan 8.290 nan 0.000 0.533 105 L N 1.142 122.397 121.223 0.053 0.000 2.056 105 L HA 0.213 4.554 4.340 0.001 0.000 0.207 105 L C 3.037 179.928 176.870 0.034 0.000 1.078 105 L CA 2.765 57.632 54.840 0.045 0.000 0.749 105 L CB -1.092 40.992 42.059 0.041 0.000 0.901 105 L HN 0.329 nan 8.230 nan 0.000 0.433 106 G N -1.107 107.674 108.800 -0.033 0.000 2.418 106 G HA2 -0.288 3.672 3.960 0.001 0.000 0.217 106 G HA3 -0.288 3.672 3.960 0.001 0.000 0.217 106 G C 1.849 176.909 174.900 0.266 0.000 1.158 106 G CA 0.665 45.708 45.100 -0.094 0.000 0.771 106 G HN 0.258 nan 8.290 nan 0.000 0.545 107 R N 0.603 121.306 120.500 0.338 0.000 2.081 107 R HA -0.028 4.313 4.340 0.001 0.000 0.235 107 R C 2.867 179.365 176.300 0.329 0.000 1.131 107 R CA 1.513 57.849 56.100 0.393 0.000 0.960 107 R CB -0.433 30.002 30.300 0.224 0.000 0.856 107 R HN 0.293 nan 8.270 nan 0.000 0.436 108 A N 1.130 124.055 122.820 0.176 0.000 1.902 108 A HA -0.137 4.184 4.320 0.001 0.000 0.217 108 A C 2.259 179.913 177.584 0.116 0.000 1.181 108 A CA 1.153 53.261 52.037 0.120 0.000 0.623 108 A CB -0.515 18.525 19.000 0.068 0.000 0.818 108 A HN 0.334 nan 8.150 nan 0.000 0.443 109 L N -2.277 119.019 121.223 0.121 0.000 2.017 109 L HA -0.156 4.185 4.340 0.001 0.000 0.208 109 L C 2.472 179.391 176.870 0.081 0.000 1.073 109 L CA 1.715 56.590 54.840 0.060 0.000 0.745 109 L CB -0.526 41.588 42.059 0.093 0.000 0.894 109 L HN 0.518 nan 8.230 nan 0.000 0.432 110 F N -0.020 119.998 119.950 0.112 0.000 2.069 110 F HA -0.317 4.211 4.527 0.001 0.000 0.298 110 F C 2.757 178.433 175.800 -0.207 0.000 1.113 110 F CA 1.793 59.836 58.000 0.072 0.000 1.214 110 F CB -0.238 38.842 39.000 0.133 0.000 0.978 110 F HN 0.118 nan 8.300 nan 0.000 0.474 111 H N -0.423 118.755 119.070 0.180 0.000 2.387 111 H HA -0.135 4.421 4.556 0.001 0.000 0.299 111 H C 2.172 177.380 175.328 -0.200 0.000 1.090 111 H CA 1.452 57.562 56.048 0.104 0.000 1.332 111 H CB -0.069 29.836 29.762 0.238 0.000 1.386 111 H HN 0.332 nan 8.280 nan 0.000 0.516 112 E N 0.170 120.223 120.200 -0.246 0.000 2.051 112 E HA -0.110 4.241 4.350 0.001 0.000 0.192 112 E C 2.511 178.522 176.600 -0.981 0.000 0.991 112 E CA 0.944 57.022 56.400 -0.537 0.000 0.799 112 E CB -0.515 28.755 29.700 -0.717 0.000 0.748 112 E HN 0.530 nan 8.360 nan 0.000 0.449 113 G N 1.053 108.919 108.800 -1.557 0.000 2.404 113 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 113 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 113 G C 1.752 175.781 174.900 -1.452 0.000 1.174 113 G CA 1.276 45.033 45.100 -2.239 0.000 0.780 113 G HN 0.385 nan 8.290 nan 0.000 0.537 114 A N 0.517 122.588 122.820 -1.249 0.000 1.972 114 A HA -0.024 4.297 4.320 0.001 0.000 0.219 114 A C 2.309 179.521 177.584 -0.620 0.000 1.169 114 A CA 1.858 53.256 52.037 -1.065 0.000 0.635 114 A CB -0.425 17.564 19.000 -1.686 0.000 0.810 114 A HN 0.372 nan 8.150 nan 0.000 0.446 115 R N -0.987 119.268 120.500 -0.408 0.000 2.075 115 R HA -0.105 4.236 4.340 0.001 0.000 0.232 115 R C 2.050 178.277 176.300 -0.122 0.000 1.126 115 R CA 1.609 57.638 56.100 -0.120 0.000 0.963 115 R CB -0.347 29.933 30.300 -0.034 0.000 0.858 115 R HN 0.454 nan 8.270 nan 0.000 0.435 116 L N 0.889 121.993 121.223 -0.199 0.000 2.056 116 L HA -0.070 4.271 4.340 0.001 0.000 0.207 116 L C 1.903 178.722 176.870 -0.086 0.000 1.078 116 L CA 1.570 56.354 54.840 -0.093 0.000 0.749 116 L CB -0.354 41.696 42.059 -0.015 0.000 0.901 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 L N -0.753 120.346 121.223 -0.206 0.000 2.083 117 L HA -0.232 4.108 4.340 0.001 0.000 0.209 117 L C 2.662 179.582 176.870 0.084 0.000 1.083 117 L CA 1.606 56.398 54.840 -0.080 0.000 0.752 117 L CB -0.547 41.311 42.059 -0.336 0.000 0.899 117 L HN 0.495 nan 8.230 nan 0.000 0.433 118 Q N 0.118 119.906 119.800 -0.020 0.000 2.084 118 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 118 Q C 2.265 178.298 176.000 0.055 0.000 0.978 118 Q CA 1.801 57.634 55.803 0.051 0.000 0.844 118 Q CB -0.068 28.719 28.738 0.082 0.000 0.898 118 Q HN 0.513 nan 8.270 nan 0.000 0.426 119 A N 0.700 123.542 122.820 0.036 0.000 2.015 119 A HA -0.155 4.165 4.320 0.001 0.000 0.219 119 A C 1.545 179.141 177.584 0.021 0.000 1.163 119 A CA 1.341 53.395 52.037 0.028 0.000 0.646 119 A CB -0.310 18.703 19.000 0.023 0.000 0.806 119 A HN 0.499 nan 8.150 nan 0.000 0.448 120 E N -1.297 118.929 120.200 0.043 0.000 2.502 120 E HA 0.222 4.572 4.350 0.001 0.000 0.194 120 E C 0.934 177.471 176.600 -0.104 0.000 1.062 120 E CA 0.272 56.677 56.400 0.007 0.000 0.867 120 E CB -0.115 29.647 29.700 0.104 0.000 0.888 120 E HN 0.737 nan 8.360 nan 0.000 0.510 121 G N 1.275 110.047 108.800 -0.046 0.000 2.142 121 G HA2 -0.274 3.686 3.960 0.001 0.000 0.225 121 G HA3 -0.274 3.686 3.960 0.001 0.000 0.225 121 G C -0.435 174.381 174.900 -0.141 0.000 1.015 121 G CA -0.303 44.738 45.100 -0.098 0.000 0.716 121 G HN 0.219 nan 8.290 nan 0.000 0.508 122 Y N 0.086 120.367 120.300 -0.031 0.000 2.313 122 Y HA 0.482 5.032 4.550 0.001 0.000 0.332 122 Y C 1.776 177.660 175.900 -0.027 0.000 1.071 122 Y CA 0.535 58.617 58.100 -0.030 0.000 1.169 122 Y CB 1.675 40.108 38.460 -0.046 0.000 1.192 122 Y HN 0.065 nan 8.280 nan 0.000 0.487 123 G N 3.477 112.341 108.800 0.106 0.000 2.396 123 G HA2 0.024 3.985 3.960 0.001 0.000 0.214 123 G HA3 0.024 3.985 3.960 0.001 0.000 0.214 123 G C 0.526 175.440 174.900 0.023 0.000 1.166 123 G CA 0.282 45.408 45.100 0.043 0.000 0.793 123 G HN 0.522 nan 8.290 nan 0.000 0.533 127 V N -0.158 119.605 119.914 -0.251 0.000 2.851 127 V HA 0.714 4.834 4.120 0.001 0.000 0.307 127 V C -1.876 174.055 176.094 -0.273 0.000 1.129 127 V CA -0.244 61.928 62.300 -0.213 0.000 0.932 127 V CB 2.133 33.720 31.823 -0.393 0.000 1.024 127 V HN 0.793 nan 8.190 nan 0.000 0.426 128 W N 4.680 125.994 121.300 0.024 0.000 2.469 128 W HA 0.762 5.422 4.660 0.001 0.000 0.320 128 W C -0.257 176.332 176.519 0.117 0.000 1.086 128 W CA -0.484 56.901 57.345 0.066 0.000 1.211 128 W CB 1.870 31.384 29.460 0.090 0.000 1.298 128 W HN 0.545 nan 8.180 nan 0.000 0.525 129 V N 5.243 125.400 119.914 0.404 0.000 2.971 129 V HA 0.474 4.594 4.120 0.001 0.000 0.309 129 V C -0.607 175.668 176.094 0.303 0.000 1.130 129 V CA -1.270 61.244 62.300 0.357 0.000 0.964 129 V CB 1.711 33.805 31.823 0.452 0.000 1.029 129 V HN 0.447 nan 8.190 nan 0.000 0.427 130 L N 5.135 126.482 121.223 0.206 0.000 2.540 130 L HA 0.170 4.510 4.340 0.001 0.000 0.276 130 L C 1.808 178.796 176.870 0.196 0.000 1.212 130 L CA 0.388 55.313 54.840 0.142 0.000 0.893 130 L CB 0.314 42.379 42.059 0.010 0.000 1.138 130 L HN 0.876 nan 8.230 nan 0.000 0.491 131 K N 2.264 122.786 120.400 0.204 0.000 2.113 131 K HA -0.164 4.156 4.320 0.001 0.000 0.208 131 K C 0.781 177.472 176.600 0.150 0.000 1.047 131 K CA 1.400 57.794 56.287 0.179 0.000 0.928 131 K CB 0.258 32.871 32.500 0.188 0.000 0.716 131 K HN 0.565 nan 8.250 nan 0.000 0.446 132 E N 1.158 121.445 120.200 0.145 0.000 2.335 132 E HA -0.023 4.327 4.350 0.001 0.000 0.191 132 E C -0.547 176.140 176.600 0.144 0.000 1.077 132 E CA 0.089 56.565 56.400 0.128 0.000 1.010 132 E CB -0.195 29.573 29.700 0.115 0.000 1.141 132 E HN 0.222 nan 8.360 nan 0.000 0.452 133 N N 1.240 120.042 118.700 0.170 0.000 2.800 133 N HA 0.171 4.911 4.740 0.001 0.000 0.240 133 N C -2.132 173.463 175.510 0.142 0.000 1.096 133 N CA -2.232 50.929 53.050 0.185 0.000 0.877 133 N CB 1.237 39.893 38.487 0.281 0.000 1.138 133 N HN -0.231 nan 8.380 nan 0.000 0.509 134 P HA -0.136 nan 4.420 nan 0.000 0.218 134 P C 1.001 178.326 177.300 0.043 0.000 1.148 134 P CA 1.246 64.389 63.100 0.071 0.000 0.822 134 P CB 0.460 32.190 31.700 0.050 0.000 0.784 135 K N -0.629 119.782 120.400 0.019 0.000 1.985 135 K HA -0.074 4.246 4.320 0.001 0.000 0.210 135 K C 2.371 178.941 176.600 -0.049 0.000 1.047 135 K CA 1.864 58.132 56.287 -0.032 0.000 0.932 135 K CB -1.204 31.255 32.500 -0.070 0.000 0.716 135 K HN 0.162 nan 8.250 nan 0.000 0.439 136 G N 1.421 110.205 108.800 -0.027 0.000 2.402 136 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 136 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 136 G C 1.542 176.447 174.900 0.008 0.000 1.162 136 G CA 0.311 45.378 45.100 -0.056 0.000 0.777 136 G HN 0.162 nan 8.290 nan 0.000 0.539 137 R N 0.334 120.911 120.500 0.128 0.000 2.073 137 R HA -0.069 4.272 4.340 0.001 0.000 0.234 137 R C 2.911 179.197 176.300 -0.023 0.000 1.134 137 R CA 1.297 57.473 56.100 0.126 0.000 0.952 137 R CB -1.021 29.404 30.300 0.209 0.000 0.850 137 R HN 0.363 nan 8.270 nan 0.000 0.433 138 G N 0.621 109.425 108.800 0.007 0.000 2.422 138 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 138 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 138 G C 1.294 176.185 174.900 -0.016 0.000 1.146 138 G CA 0.422 45.518 45.100 -0.006 0.000 0.769 138 G HN 0.289 nan 8.290 nan 0.000 0.547 139 F N 0.709 120.516 119.950 -0.237 0.000 2.102 139 F HA -0.031 4.496 4.527 0.001 0.000 0.298 139 F C 2.441 178.063 175.800 -0.298 0.000 1.105 139 F CA 0.989 58.801 58.000 -0.313 0.000 1.239 139 F CB -0.336 38.359 39.000 -0.508 0.000 0.991 139 F HN 0.170 nan 8.300 nan 0.000 0.474 140 Y N 1.024 121.172 120.300 -0.254 0.000 2.163 140 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 140 Y C 2.523 178.189 175.900 -0.388 0.000 1.136 140 Y CA 1.621 59.497 58.100 -0.372 0.000 1.147 140 Y CB -1.219 36.987 38.460 -0.424 0.000 0.987 140 Y HN 0.186 nan 8.280 nan 0.000 0.509 141 E N -1.025 118.996 120.200 -0.298 0.000 2.058 141 E HA -0.301 4.049 4.350 0.001 0.000 0.194 141 E C 1.970 178.510 176.600 -0.100 0.000 0.997 141 E CA 1.612 57.898 56.400 -0.191 0.000 0.801 141 E CB -0.337 29.308 29.700 -0.091 0.000 0.746 141 E HN 0.531 nan 8.360 nan 0.000 0.450 142 H N 0.094 119.063 119.070 -0.169 0.000 2.387 142 H HA -0.100 4.457 4.556 0.001 0.000 0.299 142 H C 1.575 176.809 175.328 -0.157 0.000 1.099 142 H CA 1.093 57.056 56.048 -0.141 0.000 1.315 142 H CB 0.078 29.762 29.762 -0.130 0.000 1.380 142 H HN 0.026 nan 8.280 nan 0.000 0.513 143 L N -0.644 120.443 121.223 -0.227 0.000 2.610 143 L HA 0.174 4.515 4.340 0.001 0.000 0.232 143 L C 1.900 178.766 176.870 -0.007 0.000 1.149 143 L CA 1.276 55.985 54.840 -0.218 0.000 0.872 143 L CB -0.068 41.686 42.059 -0.509 0.000 0.992 143 L HN 0.679 nan 8.230 nan 0.000 0.447 144 G N -2.089 106.660 108.800 -0.084 0.000 2.201 144 G HA2 -0.192 3.769 3.960 0.001 0.000 0.212 144 G HA3 -0.192 3.769 3.960 0.001 0.000 0.212 144 G C 0.808 175.487 174.900 -0.369 0.000 0.994 144 G CA -0.269 44.755 45.100 -0.128 0.000 0.644 144 G HN 0.644 nan 8.290 nan 0.000 0.508 145 G N 0.179 108.558 108.800 -0.702 0.000 2.353 145 G HA2 0.564 4.524 3.960 0.001 0.000 0.239 145 G HA3 0.564 4.524 3.960 0.001 0.000 0.239 145 G C 0.452 175.124 174.900 -0.380 0.000 1.295 145 G CA 0.677 45.023 45.100 -1.257 0.000 0.884 145 G HN 1.643 nan 8.290 nan 0.000 0.537 146 V N 2.063 121.777 119.914 -0.333 0.000 2.483 146 V HA 0.627 4.747 4.120 0.001 0.000 0.295 146 V C 0.224 176.185 176.094 -0.222 0.000 1.035 146 V CA -1.554 60.650 62.300 -0.160 0.000 0.896 146 V CB 1.411 33.133 31.823 -0.169 0.000 0.986 146 V HN 0.678 nan 8.190 nan 0.000 0.447 147 L N 4.628 125.702 121.223 -0.249 0.000 2.513 147 L HA 0.286 4.626 4.340 0.001 0.000 0.272 147 L C 0.546 177.138 176.870 -0.463 0.000 1.187 147 L CA 0.784 55.295 54.840 -0.549 0.000 0.895 147 L CB 0.200 42.018 42.059 -0.403 0.000 1.147 147 L HN 0.830 nan 8.230 nan 0.000 0.483 148 L N 4.474 125.320 121.223 -0.628 0.000 2.577 148 L HA 0.531 4.871 4.340 0.001 0.000 0.225 148 L C 0.995 177.664 176.870 -0.336 0.000 1.053 148 L CA 0.387 54.852 54.840 -0.627 0.000 0.866 148 L CB 0.044 41.336 42.059 -1.279 0.000 1.132 148 L HN 0.846 nan 8.230 nan 0.000 0.486 149 G N 0.201 108.820 108.800 -0.301 0.000 2.340 149 G HA2 0.412 4.372 3.960 0.001 0.000 0.299 149 G HA3 0.412 4.372 3.960 0.001 0.000 0.299 149 G C -1.996 172.964 174.900 0.100 0.000 1.291 149 G CA -0.433 44.725 45.100 0.096 0.000 0.841 149 G HN 0.079 nan 8.290 nan 0.000 0.500 150 E N -1.252 119.153 120.200 0.341 0.000 2.412 150 E HA 0.740 5.090 4.350 0.001 0.000 0.279 150 E C -0.871 176.084 176.600 0.592 0.000 0.984 150 E CA -1.211 55.467 56.400 0.463 0.000 0.788 150 E CB 2.470 32.272 29.700 0.171 0.000 1.277 150 E HN 0.955 nan 8.360 nan 0.000 0.455 151 R N 0.464 121.317 120.500 0.589 0.000 2.663 151 R HA 0.423 4.764 4.340 0.001 0.000 0.267 151 R C -1.356 174.998 176.300 0.090 0.000 1.038 151 R CA -0.983 55.289 56.100 0.285 0.000 0.886 151 R CB 1.682 31.962 30.300 -0.035 0.000 1.249 151 R HN 0.563 nan 8.270 nan 0.000 0.463 152 E N 2.930 122.967 120.200 -0.271 0.000 2.216 152 E HA 0.412 4.763 4.350 0.001 0.000 0.279 152 E C 0.001 176.415 176.600 -0.311 0.000 0.997 152 E CA -0.741 55.351 56.400 -0.514 0.000 0.817 152 E CB 1.764 30.969 29.700 -0.825 0.000 1.096 152 E HN 0.499 nan 8.360 nan 0.000 0.393 153 I N -1.471 118.942 120.570 -0.262 0.000 3.264 153 I HA 0.630 4.800 4.170 0.001 0.000 0.309 153 I C -0.709 175.292 176.117 -0.195 0.000 1.099 153 I CA -1.035 60.139 61.300 -0.211 0.000 0.989 153 I CB 2.140 40.028 38.000 -0.187 0.000 1.250 153 I HN 0.374 nan 8.210 nan 0.000 0.478 154 E N 1.742 121.845 120.200 -0.161 0.000 2.241 154 E HA 0.610 4.960 4.350 0.001 0.000 0.263 154 E C -1.970 174.543 176.600 -0.145 0.000 0.882 154 E CA -0.578 55.737 56.400 -0.142 0.000 0.769 154 E CB 2.093 31.726 29.700 -0.113 0.000 1.185 154 E HN 0.606 nan 8.360 nan 0.000 0.415 155 L N 4.375 125.484 121.223 -0.190 0.000 2.362 155 L HA 0.640 4.980 4.340 0.001 0.000 0.275 155 L C 0.791 177.505 176.870 -0.262 0.000 0.998 155 L CA -0.115 54.525 54.840 -0.334 0.000 0.820 155 L CB 1.693 43.465 42.059 -0.478 0.000 1.270 155 L HN 0.948 nan 8.230 nan 0.000 0.415 156 G N 2.805 111.538 108.800 -0.111 0.000 2.556 156 G HA2 -0.298 3.662 3.960 0.001 0.000 0.283 156 G HA3 -0.298 3.662 3.960 0.001 0.000 0.283 156 G C 0.681 175.618 174.900 0.062 0.000 1.177 156 G CA 0.207 45.413 45.100 0.176 0.000 0.978 156 G HN 0.947 nan 8.290 nan 0.000 0.554 157 G N 0.431 109.256 108.800 0.042 0.000 3.126 157 G HA2 0.640 4.600 3.960 0.001 0.000 0.224 157 G HA3 0.640 4.600 3.960 0.001 0.000 0.224 157 G C 0.681 175.568 174.900 -0.022 0.000 1.142 157 G CA 1.326 46.432 45.100 0.010 0.000 0.759 157 G HN 1.823 nan 8.290 nan 0.000 0.550 158 A N 0.547 123.345 122.820 -0.037 0.000 2.363 158 A HA 0.580 4.900 4.320 0.001 0.000 0.270 158 A C 0.218 177.745 177.584 -0.095 0.000 1.121 158 A CA -0.387 51.616 52.037 -0.056 0.000 0.800 158 A CB 0.520 19.493 19.000 -0.046 0.000 1.052 158 A HN 0.200 nan 8.150 nan 0.000 0.493 159 K N 2.325 122.663 120.400 -0.104 0.000 2.248 159 K HA 0.507 4.827 4.320 0.001 0.000 0.281 159 K C -1.421 175.073 176.600 -0.176 0.000 1.054 159 K CA -0.386 55.805 56.287 -0.160 0.000 0.903 159 K CB 0.312 32.708 32.500 -0.172 0.000 1.077 159 K HN 0.480 nan 8.250 nan 0.000 0.474 160 L N 4.310 125.410 121.223 -0.205 0.000 2.350 160 L HA 0.505 4.846 4.340 0.001 0.000 0.260 160 L C -1.155 175.606 176.870 -0.182 0.000 1.015 160 L CA -0.527 54.224 54.840 -0.148 0.000 0.821 160 L CB 1.268 43.270 42.059 -0.095 0.000 1.370 160 L HN 0.678 nan 8.230 nan 0.000 0.416 161 W N 1.071 122.364 121.300 -0.011 0.000 2.376 161 W HA 0.584 5.245 4.660 0.001 0.000 0.322 161 W C 0.152 176.695 176.519 0.040 0.000 1.160 161 W CA -0.135 57.220 57.345 0.016 0.000 1.218 161 W CB 1.195 30.674 29.460 0.033 0.000 1.205 161 W HN 0.392 nan 8.180 nan 0.000 0.559 162 E N 2.047 122.497 120.200 0.417 0.000 2.248 162 E HA 0.505 4.855 4.350 0.001 0.000 0.267 162 E C -1.218 175.692 176.600 0.516 0.000 0.877 162 E CA -0.808 55.815 56.400 0.372 0.000 0.759 162 E CB 1.909 31.753 29.700 0.240 0.000 1.182 162 E HN 0.317 nan 8.360 nan 0.000 0.418 163 V N 0.059 120.210 119.914 0.395 0.000 2.919 163 V HA 0.984 5.105 4.120 0.001 0.000 0.316 163 V C -0.596 175.423 176.094 -0.124 0.000 1.077 163 V CA -0.749 61.639 62.300 0.147 0.000 0.977 163 V CB 1.483 33.250 31.823 -0.093 0.000 1.039 163 V HN 0.720 nan 8.190 nan 0.000 0.441 164 A N 2.290 124.697 122.820 -0.687 0.000 2.350 164 A HA 0.890 5.211 4.320 0.001 0.000 0.324 164 A C -1.417 175.570 177.584 -0.995 0.000 1.118 164 A CA -0.616 50.740 52.037 -1.135 0.000 0.783 164 A CB 1.125 18.932 19.000 -1.988 0.000 1.236 164 A HN 0.913 nan 8.150 nan 0.000 0.457 165 Y N 0.261 120.192 120.300 -0.615 0.000 2.429 165 Y HA 0.588 5.138 4.550 0.001 0.000 0.342 165 Y C 0.888 176.451 175.900 -0.563 0.000 1.004 165 Y CA -0.163 57.630 58.100 -0.512 0.000 1.075 165 Y CB 2.613 40.872 38.460 -0.335 0.000 1.214 165 Y HN 0.850 nan 8.280 nan 0.000 0.455 166 G N 2.002 110.519 108.800 -0.472 0.000 2.420 166 G HA2 0.683 4.643 3.960 0.001 0.000 0.331 166 G HA3 0.683 4.643 3.960 0.001 0.000 0.331 166 G C -1.852 172.891 174.900 -0.261 0.000 1.168 166 G CA -0.465 44.426 45.100 -0.349 0.000 0.936 166 G HN 0.363 nan 8.290 nan 0.000 0.479 167 F N -0.474 119.601 119.950 0.209 0.000 2.578 167 F HA 0.348 4.875 4.527 0.001 0.000 0.311 167 F C -0.294 175.626 175.800 0.200 0.000 1.094 167 F CA -0.829 57.289 58.000 0.196 0.000 0.923 167 F CB 2.801 41.906 39.000 0.175 0.000 1.230 167 F HN 0.370 nan 8.300 nan 0.000 0.450 168 D N 2.230 122.857 120.400 0.378 0.000 2.249 168 D HA 0.447 5.088 4.640 0.001 0.000 0.246 168 D C 0.592 177.134 176.300 0.404 0.000 1.114 168 D CA 0.047 54.209 54.000 0.270 0.000 0.854 168 D CB 1.057 41.969 40.800 0.185 0.000 1.132 168 D HN 0.436 nan 8.370 nan 0.000 0.461 169 L N 2.254 123.647 121.223 0.283 0.000 2.262 169 L HA 0.292 4.633 4.340 0.001 0.000 0.197 169 L C 1.572 178.633 176.870 0.318 0.000 1.073 169 L CA -0.030 55.011 54.840 0.335 0.000 0.800 169 L CB -0.488 41.634 42.059 0.105 0.000 0.987 169 L HN 0.422 nan 8.230 nan 0.000 0.470 170 G N -0.741 108.166 108.800 0.179 0.000 2.414 170 G HA2 0.300 4.260 3.960 0.001 0.000 0.236 170 G HA3 0.300 4.260 3.960 0.001 0.000 0.236 170 G C 1.082 176.065 174.900 0.138 0.000 1.293 170 G CA 0.359 45.537 45.100 0.130 0.000 0.869 170 G HN 0.547 nan 8.290 nan 0.000 0.556 171 G N 1.225 110.085 108.800 0.100 0.000 2.779 171 G HA2 -0.341 3.619 3.960 0.001 0.000 0.230 171 G HA3 -0.341 3.619 3.960 0.001 0.000 0.230 171 G C 0.682 175.611 174.900 0.050 0.000 1.243 171 G CA 1.157 46.295 45.100 0.064 0.000 0.769 171 G HN 1.260 nan 8.290 nan 0.000 0.516 172 H N 1.333 120.402 119.070 -0.001 0.000 2.771 172 H HA 0.555 5.112 4.556 0.001 0.000 0.364 172 H C 0.397 175.589 175.328 -0.227 0.000 1.133 172 H CA 0.712 56.659 56.048 -0.168 0.000 1.423 172 H CB 0.829 30.421 29.762 -0.283 0.000 1.425 172 H HN 0.338 nan 8.280 nan 0.000 0.606 173 K N 4.700 124.589 120.400 -0.851 0.000 2.292 173 K HA 0.198 4.519 4.320 0.001 0.000 0.270 173 K C -1.723 174.672 176.600 -0.342 0.000 1.062 173 K CA -0.367 55.668 56.287 -0.420 0.000 0.916 173 K CB 0.073 32.369 32.500 -0.340 0.000 1.166 173 K HN 0.446 nan 8.250 nan 0.000 0.458 174 W N 0.000 121.405 121.300 0.175 0.000 2.388 174 W HA 0.000 4.660 4.660 0.001 0.000 0.303 174 W CA 0.000 57.481 57.345 0.228 0.000 1.226 174 W CB 0.000 29.467 29.460 0.011 0.000 1.126 174 W HN 0.000 nan 8.180 nan 0.000 0.535