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 3anq_1_C DATA FIRST_RESID 134 DATA SEQUENCE KVYNDGYDDD NYDYIVKNGE KWMDRYEIDS LIGKGSFGQV VKAYDRVEQE DATA SEQUENCE WVAIKIIKNK KAFLNQAQIE VRLLELMNKH DTEMKYYIVH LKRHFMFRNH DATA SEQUENCE LCLVFEMLSY NLYDLLRNTN FRGVSLNLTR KFAQQMCTAL LFLATPELSI DATA SEQUENCE IHCDLKPENI LLCNPKRSAI KIVDFGSSCQ LGQRIYQXIQ SRFYRSPEVL DATA SEQUENCE LGMPYDLAID MWSLGCILVE MHTGEPLFSG ANEVDQMNKI VEVLGIPPAH DATA SEQUENCE ILDQAPKARK FFEKLPDGTW NLKXXXXXXX EYKPPGTRKL HNILGVETGG DATA SEQUENCE PGGRRAGESG HTVADYLKFK DLILRMLDYD PKTRIQPYYA LQHSFFKK 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 134 K HA 0.000 nan 4.320 nan 0.000 0.191 134 K C 0.000 176.437 176.600 -0.272 0.000 0.988 134 K CA 0.000 56.170 56.287 -0.196 0.000 0.838 134 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 135 V N 1.308 120.951 119.914 -0.451 0.000 2.888 135 V HA 0.770 4.891 4.120 0.001 0.000 0.309 135 V C -1.708 174.033 176.094 -0.589 0.000 1.114 135 V CA -1.188 60.883 62.300 -0.381 0.000 0.940 135 V CB 1.819 33.526 31.823 -0.194 0.000 1.021 135 V HN 0.402 nan 8.190 nan 0.000 0.426 136 Y N 1.793 122.084 120.300 -0.014 0.000 2.462 136 Y HA 0.457 5.008 4.550 0.001 0.000 0.346 136 Y C 0.746 176.671 175.900 0.042 0.000 0.976 136 Y CA -1.028 57.084 58.100 0.019 0.000 1.044 136 Y CB 1.312 39.788 38.460 0.027 0.000 1.230 136 Y HN 0.794 nan 8.280 nan 0.000 0.455 137 N N 2.197 121.019 118.700 0.204 0.000 2.714 137 N HA -0.255 4.486 4.740 0.001 0.000 0.252 137 N C -0.756 174.851 175.510 0.162 0.000 1.014 137 N CA 1.405 54.566 53.050 0.185 0.000 0.735 137 N CB -1.140 37.492 38.487 0.242 0.000 0.924 137 N HN 0.794 nan 8.380 nan 0.000 0.540 138 D N -1.797 118.631 120.400 0.045 0.000 2.911 138 D HA -0.147 4.494 4.640 0.001 0.000 0.227 138 D C 1.199 177.359 176.300 -0.233 0.000 1.164 138 D CA 2.491 56.452 54.000 -0.065 0.000 0.782 138 D CB -1.392 39.402 40.800 -0.011 0.000 1.094 138 D HN 1.109 nan 8.370 nan 0.000 0.425 139 G N -2.052 106.665 108.800 -0.138 0.000 2.175 139 G HA2 -0.444 3.516 3.960 0.001 0.000 0.244 139 G HA3 -0.444 3.516 3.960 0.001 0.000 0.244 139 G C 0.788 175.566 174.900 -0.202 0.000 0.982 139 G CA 0.312 45.302 45.100 -0.183 0.000 0.641 139 G HN 0.417 nan 8.290 nan 0.000 0.527 140 Y N 1.310 121.614 120.300 0.006 0.000 2.475 140 Y HA 0.277 4.828 4.550 0.001 0.000 0.289 140 Y C 1.250 177.082 175.900 -0.114 0.000 1.121 140 Y CA 0.674 58.723 58.100 -0.085 0.000 1.257 140 Y CB 0.281 38.772 38.460 0.051 0.000 1.026 140 Y HN 0.218 nan 8.280 nan 0.000 0.555 141 D N -0.320 120.199 120.400 0.199 0.000 2.272 141 D HA 0.186 4.827 4.640 0.001 0.000 0.247 141 D C -0.442 175.908 176.300 0.083 0.000 0.990 141 D CA -0.574 53.530 54.000 0.174 0.000 0.931 141 D CB 1.177 42.134 40.800 0.263 0.000 1.195 141 D HN 0.056 nan 8.370 nan 0.000 0.477 142 D N -1.536 118.849 120.400 -0.024 0.000 2.506 142 D HA 0.095 4.736 4.640 0.001 0.000 0.272 142 D C 0.514 176.559 176.300 -0.424 0.000 1.214 142 D CA -0.477 53.453 54.000 -0.116 0.000 1.067 142 D CB 0.257 40.996 40.800 -0.101 0.000 1.117 142 D HN 0.287 nan 8.370 nan 0.000 0.578 143 D N -2.122 117.949 120.400 -0.549 0.000 2.378 143 D HA -0.126 4.514 4.640 0.001 0.000 0.227 143 D C 0.466 176.299 176.300 -0.778 0.000 1.012 143 D CA 0.269 53.713 54.000 -0.925 0.000 0.905 143 D CB -0.547 39.934 40.800 -0.530 0.000 0.895 143 D HN 0.300 nan 8.370 nan 0.000 0.532 144 N N -0.789 117.563 118.700 -0.580 0.000 2.275 144 N HA 0.002 4.743 4.740 0.001 0.000 0.236 144 N C -0.610 174.641 175.510 -0.431 0.000 1.154 144 N CA -0.619 52.089 53.050 -0.572 0.000 0.866 144 N CB -0.361 37.970 38.487 -0.260 0.000 1.093 144 N HN 0.079 nan 8.380 nan 0.000 0.515 145 Y N -2.715 117.535 120.300 -0.083 0.000 4.881 145 Y HA -0.291 4.260 4.550 0.001 0.000 0.241 145 Y C -0.186 175.789 175.900 0.125 0.000 0.985 145 Y CA 0.346 58.460 58.100 0.022 0.000 1.976 145 Y CB -2.358 36.138 38.460 0.059 0.000 1.528 145 Y HN 0.237 nan 8.280 nan 0.000 0.581 146 D N -0.134 120.356 120.400 0.149 0.000 2.264 146 D HA 0.209 4.849 4.640 0.001 0.000 0.249 146 D C -0.091 176.318 176.300 0.182 0.000 1.070 146 D CA -0.464 53.626 54.000 0.150 0.000 0.912 146 D CB 0.480 41.293 40.800 0.021 0.000 1.193 146 D HN 0.180 nan 8.370 nan 0.000 0.427 147 Y N 1.761 122.027 120.300 -0.056 0.000 2.377 147 Y HA 0.239 4.789 4.550 0.001 0.000 0.330 147 Y C 0.187 176.104 175.900 0.029 0.000 1.108 147 Y CA -0.244 57.781 58.100 -0.127 0.000 1.308 147 Y CB 0.305 38.469 38.460 -0.494 0.000 1.216 147 Y HN 0.254 nan 8.280 nan 0.000 0.518 148 I N 7.530 127.834 120.570 -0.445 0.000 2.406 148 I HA 0.053 4.224 4.170 0.001 0.000 0.293 148 I C -0.492 175.512 176.117 -0.190 0.000 1.101 148 I CA -0.210 60.950 61.300 -0.232 0.000 1.334 148 I CB 0.101 37.993 38.000 -0.180 0.000 1.421 148 I HN 0.332 nan 8.210 nan 0.000 0.513 149 V N 7.851 127.830 119.914 0.109 0.000 2.521 149 V HA 0.098 4.218 4.120 0.001 0.000 0.286 149 V C 0.335 176.547 176.094 0.197 0.000 1.034 149 V CA -0.167 62.305 62.300 0.286 0.000 1.045 149 V CB 0.456 32.436 31.823 0.261 0.000 0.974 149 V HN 0.626 nan 8.190 nan 0.000 0.480 150 K N 4.232 124.790 120.400 0.264 0.000 2.483 150 K HA 0.407 4.728 4.320 0.001 0.000 0.256 150 K C -0.633 176.079 176.600 0.186 0.000 0.961 150 K CA -0.799 55.604 56.287 0.193 0.000 0.873 150 K CB 1.140 33.760 32.500 0.199 0.000 1.107 150 K HN 0.538 nan 8.250 nan 0.000 0.432 151 N N 1.145 119.924 118.700 0.131 0.000 2.356 151 N HA 0.014 4.754 4.740 0.001 0.000 0.252 151 N C 1.254 176.828 175.510 0.108 0.000 1.241 151 N CA 1.536 54.650 53.050 0.108 0.000 0.861 151 N CB 0.688 39.224 38.487 0.082 0.000 1.075 151 N HN 0.908 nan 8.380 nan 0.000 0.461 152 G N 0.273 109.130 108.800 0.096 0.000 2.199 152 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 152 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 152 G C 0.151 175.114 174.900 0.105 0.000 0.982 152 G CA 0.406 45.559 45.100 0.088 0.000 0.632 152 G HN 0.711 nan 8.290 nan 0.000 0.529 153 E N 1.253 121.542 120.200 0.148 0.000 2.383 153 E HA 0.454 4.805 4.350 0.001 0.000 0.264 153 E C 0.478 177.166 176.600 0.147 0.000 1.050 153 E CA -0.183 56.353 56.400 0.227 0.000 0.896 153 E CB 0.237 30.180 29.700 0.404 0.000 0.982 153 E HN 0.526 nan 8.360 nan 0.000 0.424 154 K N 3.575 124.100 120.400 0.209 0.000 2.376 154 K HA 0.346 4.667 4.320 0.001 0.000 0.257 154 K C -1.301 175.494 176.600 0.326 0.000 0.939 154 K CA -0.897 55.466 56.287 0.126 0.000 0.809 154 K CB 1.052 33.596 32.500 0.073 0.000 1.121 154 K HN 0.279 nan 8.250 nan 0.000 0.425 155 W N 4.003 125.288 121.300 -0.025 0.000 2.438 155 W HA 0.332 4.993 4.660 0.002 0.000 0.324 155 W C 0.437 176.834 176.519 -0.204 0.000 1.119 155 W CA -1.799 55.413 57.345 -0.222 0.000 1.221 155 W CB 0.222 29.191 29.460 -0.818 0.000 1.253 155 W HN 0.733 nan 8.180 nan 0.000 0.555 156 M N 1.771 121.427 119.600 0.093 0.000 2.282 156 M HA -0.338 4.143 4.480 0.001 0.000 0.199 156 M C 0.353 176.633 176.300 -0.034 0.000 0.349 156 M CA 1.572 56.883 55.300 0.019 0.000 0.416 156 M CB -1.630 30.902 32.600 -0.114 0.000 1.366 156 M HN 0.550 nan 8.290 nan 0.000 0.907 157 D N -0.219 120.188 120.400 0.012 0.000 2.811 157 D HA -0.222 4.418 4.640 0.001 0.000 0.231 157 D C 0.778 177.004 176.300 -0.123 0.000 1.157 157 D CA 1.963 55.945 54.000 -0.030 0.000 0.716 157 D CB -0.118 40.665 40.800 -0.027 0.000 1.077 157 D HN 0.844 nan 8.370 nan 0.000 0.428 158 R N -1.604 118.781 120.500 -0.192 0.000 2.840 158 R HA 0.101 4.442 4.340 0.001 0.000 0.173 158 R C -0.185 175.812 176.300 -0.505 0.000 0.791 158 R CA -0.163 55.684 56.100 -0.421 0.000 1.069 158 R CB 0.433 30.333 30.300 -0.667 0.000 1.537 158 R HN 0.080 nan 8.270 nan 0.000 0.609 159 Y N 2.117 122.309 120.300 -0.180 0.000 2.342 159 Y HA 0.381 4.932 4.550 0.001 0.000 0.334 159 Y C -0.687 175.049 175.900 -0.273 0.000 1.067 159 Y CA -0.668 57.283 58.100 -0.249 0.000 1.128 159 Y CB 1.677 39.942 38.460 -0.325 0.000 1.200 159 Y HN 0.019 nan 8.280 nan 0.000 0.464 160 E N 3.917 124.086 120.200 -0.051 0.000 2.145 160 E HA 0.336 4.686 4.350 0.001 0.000 0.262 160 E C -0.962 175.606 176.600 -0.053 0.000 0.883 160 E CA -0.733 55.635 56.400 -0.052 0.000 0.748 160 E CB 1.364 31.073 29.700 0.016 0.000 1.140 160 E HN 0.378 nan 8.360 nan 0.000 0.417 161 I N 2.891 123.365 120.570 -0.161 0.000 2.533 161 I HA -0.030 4.141 4.170 0.001 0.000 0.284 161 I C 0.974 177.122 176.117 0.051 0.000 1.109 161 I CA 0.401 61.628 61.300 -0.121 0.000 1.412 161 I CB 0.468 38.364 38.000 -0.172 0.000 1.396 161 I HN 0.690 nan 8.210 nan 0.000 0.543 162 D N 4.476 124.952 120.400 0.126 0.000 2.355 162 D HA 0.020 4.661 4.640 0.001 0.000 0.233 162 D C 0.346 176.692 176.300 0.077 0.000 0.997 162 D CA 0.862 54.952 54.000 0.150 0.000 0.920 162 D CB 0.657 41.586 40.800 0.215 0.000 1.063 162 D HN 0.675 nan 8.370 nan 0.000 0.465 163 S N -1.234 114.499 115.700 0.054 0.000 2.611 163 S HA 0.371 4.842 4.470 0.001 0.000 0.268 163 S C -1.403 173.223 174.600 0.044 0.000 1.156 163 S CA -1.047 57.179 58.200 0.042 0.000 0.817 163 S CB 0.800 64.008 63.200 0.014 0.000 1.122 163 S HN 0.163 nan 8.310 nan 0.000 0.466 164 L N 1.690 122.944 121.223 0.051 0.000 2.380 164 L HA 0.593 4.934 4.340 0.001 0.000 0.273 164 L C 0.579 177.473 176.870 0.040 0.000 1.138 164 L CA -0.034 54.841 54.840 0.058 0.000 0.832 164 L CB 0.585 42.679 42.059 0.060 0.000 1.124 164 L HN 0.819 nan 8.230 nan 0.000 0.454 165 I N 0.537 121.135 120.570 0.047 0.000 4.442 165 I HA 0.615 4.785 4.170 0.001 0.000 0.331 165 I C 0.410 176.562 176.117 0.058 0.000 1.364 165 I CA -0.113 61.208 61.300 0.035 0.000 1.207 165 I CB 0.528 38.533 38.000 0.008 0.000 1.298 165 I HN 0.573 nan 8.210 nan 0.000 0.463 166 G N 1.333 110.182 108.800 0.083 0.000 2.733 166 G HA2 0.479 4.440 3.960 0.001 0.000 0.297 166 G HA3 0.479 4.440 3.960 0.001 0.000 0.297 166 G C -2.016 172.944 174.900 0.101 0.000 1.452 166 G CA -0.479 44.689 45.100 0.114 0.000 0.940 166 G HN -0.057 nan 8.290 nan 0.000 0.547 167 K N -0.231 120.195 120.400 0.043 0.000 2.435 167 K HA 0.887 5.208 4.320 0.001 0.000 0.251 167 K C -0.215 176.244 176.600 -0.236 0.000 0.954 167 K CA -0.353 55.868 56.287 -0.110 0.000 0.820 167 K CB 2.437 34.889 32.500 -0.080 0.000 1.292 167 K HN 1.188 nan 8.250 nan 0.000 0.436 168 G N -0.612 107.810 108.800 -0.629 0.000 2.506 168 G HA2 0.144 4.105 3.960 0.001 0.000 0.292 168 G HA3 0.144 4.105 3.960 0.001 0.000 0.292 168 G C 0.308 174.746 174.900 -0.771 0.000 1.425 168 G CA -0.116 44.554 45.100 -0.717 0.000 0.788 168 G HN 0.413 nan 8.290 nan 0.000 0.490 169 S N -0.664 114.784 115.700 -0.420 0.000 2.423 169 S HA -0.059 4.412 4.470 0.001 0.000 0.231 169 S C 2.101 176.276 174.600 -0.708 0.000 1.014 169 S CA 1.956 59.965 58.200 -0.318 0.000 0.965 169 S CB -0.575 62.648 63.200 0.040 0.000 0.785 169 S HN 1.084 nan 8.310 nan 0.000 0.495 170 F N 1.824 121.582 119.950 -0.321 0.000 2.293 170 F HA 0.497 5.024 4.527 0.001 0.000 0.300 170 F C 1.346 176.924 175.800 -0.371 0.000 1.086 170 F CA -0.025 57.749 58.000 -0.377 0.000 1.375 170 F CB -0.962 38.006 39.000 -0.053 0.000 1.045 170 F HN 0.495 nan 8.300 nan 0.000 0.516 171 G N -0.085 108.120 108.800 -0.991 0.000 2.249 171 G HA2 0.211 4.172 3.960 0.001 0.000 0.089 171 G HA3 0.211 4.172 3.960 0.001 0.000 0.089 171 G C -1.455 173.164 174.900 -0.468 0.000 1.206 171 G CA -0.355 44.479 45.100 -0.443 0.000 1.190 171 G HN 0.435 nan 8.290 nan 0.000 0.454 172 Q N -1.121 118.702 119.800 0.039 0.000 2.484 172 Q HA 0.713 5.054 4.340 0.001 0.000 0.285 172 Q C -1.411 174.786 176.000 0.328 0.000 1.097 172 Q CA -1.024 54.864 55.803 0.142 0.000 0.802 172 Q CB 3.322 32.110 28.738 0.084 0.000 1.444 172 Q HN 0.511 nan 8.270 nan 0.000 0.429 173 V N 1.471 121.540 119.914 0.259 0.000 2.444 173 V HA 0.510 4.630 4.120 0.001 0.000 0.294 173 V C -0.358 175.814 176.094 0.130 0.000 1.022 173 V CA -0.720 61.702 62.300 0.202 0.000 0.850 173 V CB 1.442 33.371 31.823 0.175 0.000 0.992 173 V HN 0.629 nan 8.190 nan 0.000 0.426 174 V N 1.899 121.876 119.914 0.105 0.000 2.881 174 V HA 0.694 4.815 4.120 0.001 0.000 0.316 174 V C -0.319 175.803 176.094 0.047 0.000 1.070 174 V CA -1.101 61.239 62.300 0.067 0.000 0.976 174 V CB 1.855 33.709 31.823 0.052 0.000 1.038 174 V HN 0.809 nan 8.190 nan 0.000 0.446 175 K N 1.546 121.973 120.400 0.046 0.000 2.156 175 K HA 0.815 5.136 4.320 0.001 0.000 0.271 175 K C -0.515 176.188 176.600 0.171 0.000 0.995 175 K CA -0.020 56.316 56.287 0.081 0.000 0.890 175 K CB 1.428 33.916 32.500 -0.020 0.000 1.073 175 K HN 1.303 nan 8.250 nan 0.000 0.454 176 A N 3.281 126.286 122.820 0.309 0.000 2.594 176 A HA 0.359 4.680 4.320 0.001 0.000 0.295 176 A C -2.233 175.565 177.584 0.357 0.000 1.071 176 A CA -0.695 51.511 52.037 0.282 0.000 0.685 176 A CB 0.879 19.863 19.000 -0.026 0.000 1.285 176 A HN 0.712 nan 8.150 nan 0.000 0.405 177 Y N 1.326 121.575 120.300 -0.084 0.000 2.328 177 Y HA 0.480 5.031 4.550 0.001 0.000 0.337 177 Y C -0.296 175.458 175.900 -0.243 0.000 1.008 177 Y CA -0.537 57.258 58.100 -0.508 0.000 1.129 177 Y CB 1.281 39.181 38.460 -0.932 0.000 1.185 177 Y HN 0.667 nan 8.280 nan 0.000 0.476 178 D N 5.825 125.769 120.400 -0.760 0.000 2.411 178 D HA 0.169 4.809 4.640 0.001 0.000 0.225 178 D C 0.929 176.763 176.300 -0.775 0.000 1.156 178 D CA 0.090 53.739 54.000 -0.585 0.000 0.874 178 D CB 0.653 41.239 40.800 -0.356 0.000 1.034 178 D HN 0.772 nan 8.370 nan 0.000 0.502 179 R N 2.288 122.497 120.500 -0.485 0.000 2.096 179 R HA -0.088 4.253 4.340 0.001 0.000 0.235 179 R C 1.837 177.978 176.300 -0.264 0.000 1.127 179 R CA 0.909 56.851 56.100 -0.264 0.000 0.968 179 R CB 0.204 30.410 30.300 -0.157 0.000 0.861 179 R HN 0.349 nan 8.270 nan 0.000 0.440 180 V N 0.904 120.625 119.914 -0.322 0.000 2.270 180 V HA -0.175 3.946 4.120 0.001 0.000 0.245 180 V C 1.808 177.775 176.094 -0.211 0.000 1.043 180 V CA 1.672 63.826 62.300 -0.244 0.000 1.014 180 V CB -0.217 31.450 31.823 -0.259 0.000 0.645 180 V HN 0.281 nan 8.190 nan 0.000 0.447 181 E N -0.491 119.557 120.200 -0.253 0.000 2.479 181 E HA 0.028 4.378 4.350 0.001 0.000 0.193 181 E C 0.222 176.684 176.600 -0.229 0.000 1.049 181 E CA -0.045 56.238 56.400 -0.195 0.000 0.870 181 E CB 0.093 29.701 29.700 -0.153 0.000 0.944 181 E HN 0.618 nan 8.360 nan 0.000 0.492 182 Q N 0.448 120.038 119.800 -0.350 0.000 2.460 182 Q HA -0.209 4.132 4.340 0.001 0.000 0.311 182 Q C -0.310 175.466 176.000 -0.373 0.000 1.396 182 Q CA 1.161 56.765 55.803 -0.332 0.000 0.838 182 Q CB -2.236 26.458 28.738 -0.074 0.000 1.140 182 Q HN 0.620 nan 8.270 nan 0.000 0.415 183 E N -1.778 117.988 120.200 -0.723 0.000 2.412 183 E HA 0.565 4.915 4.350 0.001 0.000 0.279 183 E C -1.150 175.164 176.600 -0.476 0.000 0.984 183 E CA -1.080 55.090 56.400 -0.384 0.000 0.788 183 E CB 0.793 30.415 29.700 -0.129 0.000 1.277 183 E HN 0.126 nan 8.360 nan 0.000 0.455 184 W N 1.590 122.895 121.300 0.009 0.000 2.261 184 W HA 0.450 5.111 4.660 0.001 0.000 0.323 184 W C -0.034 176.499 176.519 0.023 0.000 1.243 184 W CA -0.200 57.185 57.345 0.068 0.000 1.210 184 W CB 1.592 31.120 29.460 0.113 0.000 1.149 184 W HN 0.474 nan 8.180 nan 0.000 0.562 185 V N 0.067 120.167 119.914 0.309 0.000 3.130 185 V HA 0.926 5.046 4.120 0.001 0.000 0.310 185 V C -0.674 175.527 176.094 0.177 0.000 1.158 185 V CA -1.766 60.651 62.300 0.195 0.000 1.029 185 V CB 1.259 33.158 31.823 0.127 0.000 1.057 185 V HN 0.656 nan 8.190 nan 0.000 0.436 186 A N 3.171 126.085 122.820 0.157 0.000 2.288 186 A HA 0.887 5.208 4.320 0.001 0.000 0.320 186 A C -0.521 177.150 177.584 0.146 0.000 1.217 186 A CA -0.632 51.489 52.037 0.141 0.000 0.840 186 A CB 0.391 19.472 19.000 0.135 0.000 1.179 186 A HN 0.872 nan 8.150 nan 0.000 0.504 187 I N 2.147 122.759 120.570 0.070 0.000 2.378 187 I HA 0.319 4.490 4.170 0.001 0.000 0.291 187 I C 0.174 176.356 176.117 0.109 0.000 0.992 187 I CA -0.513 60.799 61.300 0.020 0.000 1.154 187 I CB 1.897 39.828 38.000 -0.115 0.000 1.315 187 I HN 0.650 nan 8.210 nan 0.000 0.448 188 K N 7.637 128.121 120.400 0.140 0.000 2.264 188 K HA 0.517 4.838 4.320 0.001 0.000 0.277 188 K C -0.865 175.816 176.600 0.135 0.000 1.067 188 K CA -0.461 55.936 56.287 0.184 0.000 0.900 188 K CB 0.682 33.321 32.500 0.231 0.000 1.124 188 K HN 0.560 nan 8.250 nan 0.000 0.469 189 I N 6.386 127.068 120.570 0.187 0.000 2.297 189 I HA 0.179 4.350 4.170 0.001 0.000 0.291 189 I C 0.122 176.360 176.117 0.202 0.000 1.033 189 I CA -0.849 60.533 61.300 0.137 0.000 1.253 189 I CB 0.734 38.787 38.000 0.089 0.000 1.396 189 I HN 0.385 nan 8.210 nan 0.000 0.476 190 I N 5.970 126.666 120.570 0.210 0.000 2.575 190 I HA 0.131 4.302 4.170 0.001 0.000 0.285 190 I C 0.877 177.168 176.117 0.291 0.000 1.085 190 I CA -0.406 61.041 61.300 0.245 0.000 1.403 190 I CB 0.210 38.328 38.000 0.196 0.000 1.409 190 I HN 0.537 nan 8.210 nan 0.000 0.557 191 K N 3.494 123.990 120.400 0.161 0.000 2.469 191 K HA -0.093 4.228 4.320 0.001 0.000 0.274 191 K C 0.559 177.285 176.600 0.210 0.000 0.983 191 K CA 0.002 56.405 56.287 0.192 0.000 0.974 191 K CB 0.235 32.708 32.500 -0.045 0.000 0.913 191 K HN 0.365 nan 8.250 nan 0.000 0.493 192 N N 3.211 121.997 118.700 0.143 0.000 2.895 192 N HA 0.024 4.765 4.740 0.001 0.000 0.277 192 N C -1.450 174.036 175.510 -0.039 0.000 1.185 192 N CA 0.164 53.148 53.050 -0.110 0.000 1.106 192 N CB -0.119 38.160 38.487 -0.347 0.000 1.422 192 N HN 0.322 nan 8.380 nan 0.000 0.521 193 K N 1.217 121.598 120.400 -0.032 0.000 2.571 193 K HA 0.241 4.562 4.320 0.001 0.000 0.252 193 K C 0.572 177.141 176.600 -0.052 0.000 0.956 193 K CA -0.584 55.616 56.287 -0.146 0.000 0.822 193 K CB 0.931 33.262 32.500 -0.281 0.000 1.286 193 K HN 0.042 nan 8.250 nan 0.000 0.439 194 K N 1.273 121.619 120.400 -0.090 0.000 2.059 194 K HA -0.250 4.071 4.320 0.001 0.000 0.212 194 K C 1.614 178.166 176.600 -0.080 0.000 1.050 194 K CA 1.950 58.199 56.287 -0.063 0.000 0.927 194 K CB -0.229 32.232 32.500 -0.065 0.000 0.714 194 K HN 0.653 nan 8.250 nan 0.000 0.447 195 A N 1.183 123.899 122.820 -0.175 0.000 1.903 195 A HA -0.203 4.118 4.320 0.001 0.000 0.219 195 A C 2.007 179.436 177.584 -0.259 0.000 1.191 195 A CA 1.764 53.633 52.037 -0.280 0.000 0.638 195 A CB -0.788 17.920 19.000 -0.486 0.000 0.823 195 A HN 0.230 nan 8.150 nan 0.000 0.451 196 F N -1.070 118.862 119.950 -0.030 0.000 2.234 196 F HA 0.007 4.534 4.527 0.001 0.000 0.296 196 F C 2.006 177.821 175.800 0.025 0.000 1.089 196 F CA 0.962 58.973 58.000 0.018 0.000 1.343 196 F CB -0.644 38.379 39.000 0.039 0.000 1.040 196 F HN 0.261 nan 8.300 nan 0.000 0.498 197 L N 0.565 121.891 121.223 0.170 0.000 2.046 197 L HA -0.210 4.131 4.340 0.001 0.000 0.208 197 L C 1.766 178.671 176.870 0.058 0.000 1.077 197 L CA 2.015 56.914 54.840 0.097 0.000 0.747 197 L CB -1.128 40.960 42.059 0.049 0.000 0.896 197 L HN 0.104 nan 8.230 nan 0.000 0.432 198 N N -1.263 117.455 118.700 0.031 0.000 2.120 198 N HA -0.245 4.496 4.740 0.001 0.000 0.188 198 N C 1.825 177.351 175.510 0.027 0.000 1.024 198 N CA 1.025 54.083 53.050 0.014 0.000 0.852 198 N CB -0.126 38.357 38.487 -0.007 0.000 1.003 198 N HN 0.377 nan 8.380 nan 0.000 0.424 199 Q N 1.132 120.958 119.800 0.044 0.000 2.084 199 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 199 Q C 1.838 177.877 176.000 0.064 0.000 0.978 199 Q CA 1.725 57.564 55.803 0.060 0.000 0.844 199 Q CB -0.317 28.478 28.738 0.095 0.000 0.898 199 Q HN 0.386 nan 8.270 nan 0.000 0.426 200 A N -0.140 122.728 122.820 0.079 0.000 1.968 200 A HA -0.187 4.134 4.320 0.001 0.000 0.217 200 A C 1.931 179.506 177.584 -0.016 0.000 1.169 200 A CA 1.349 53.411 52.037 0.043 0.000 0.638 200 A CB -0.443 18.593 19.000 0.060 0.000 0.812 200 A HN 0.530 nan 8.150 nan 0.000 0.446 201 Q N -0.492 119.296 119.800 -0.019 0.000 2.226 201 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 201 Q C 1.862 177.833 176.000 -0.049 0.000 0.975 201 Q CA 1.316 57.082 55.803 -0.060 0.000 0.866 201 Q CB -0.323 28.395 28.738 -0.034 0.000 0.915 201 Q HN 0.750 nan 8.270 nan 0.000 0.440 202 I N 0.622 121.186 120.570 -0.009 0.000 2.252 202 I HA -0.254 3.916 4.170 0.001 0.000 0.245 202 I C 2.512 178.634 176.117 0.008 0.000 1.102 202 I CA 1.140 62.445 61.300 0.008 0.000 1.385 202 I CB -0.227 37.795 38.000 0.036 0.000 1.064 202 I HN 0.272 nan 8.210 nan 0.000 0.414 203 E N 1.059 121.269 120.200 0.015 0.000 2.077 203 E HA -0.194 4.157 4.350 0.001 0.000 0.193 203 E C 2.289 178.882 176.600 -0.012 0.000 0.989 203 E CA 1.463 57.887 56.400 0.040 0.000 0.800 203 E CB 0.133 29.872 29.700 0.065 0.000 0.746 203 E HN 0.253 nan 8.360 nan 0.000 0.452 204 V N 1.341 121.203 119.914 -0.086 0.000 2.332 204 V HA -0.268 3.853 4.120 0.001 0.000 0.248 204 V C 2.485 178.504 176.094 -0.124 0.000 1.055 204 V CA 2.195 64.386 62.300 -0.182 0.000 1.038 204 V CB -0.563 31.021 31.823 -0.399 0.000 0.651 204 V HN 0.285 nan 8.190 nan 0.000 0.450 205 R N -0.486 119.964 120.500 -0.083 0.000 2.092 205 R HA -0.043 4.297 4.340 0.001 0.000 0.231 205 R C 2.301 178.587 176.300 -0.023 0.000 1.119 205 R CA 1.220 57.295 56.100 -0.043 0.000 0.970 205 R CB -0.379 29.907 30.300 -0.024 0.000 0.864 205 R HN 0.420 nan 8.270 nan 0.000 0.440 206 L N 0.626 121.838 121.223 -0.017 0.000 2.056 206 L HA -0.177 4.164 4.340 0.001 0.000 0.207 206 L C 2.414 179.245 176.870 -0.066 0.000 1.078 206 L CA 1.219 56.045 54.840 -0.023 0.000 0.749 206 L CB -0.439 41.621 42.059 0.001 0.000 0.901 206 L HN 0.198 nan 8.230 nan 0.000 0.433 207 L N -0.497 120.678 121.223 -0.081 0.000 2.017 207 L HA -0.211 4.129 4.340 0.001 0.000 0.208 207 L C 2.591 179.447 176.870 -0.022 0.000 1.073 207 L CA 1.362 56.152 54.840 -0.083 0.000 0.745 207 L CB -0.516 41.520 42.059 -0.037 0.000 0.894 207 L HN 0.288 nan 8.230 nan 0.000 0.432 208 E N -0.102 120.086 120.200 -0.020 0.000 2.110 208 E HA -0.254 4.097 4.350 0.001 0.000 0.193 208 E C 2.113 178.729 176.600 0.027 0.000 0.988 208 E CA 1.043 57.449 56.400 0.010 0.000 0.804 208 E CB -0.175 29.531 29.700 0.010 0.000 0.745 208 E HN 0.258 nan 8.360 nan 0.000 0.458 209 L N 0.808 122.042 121.223 0.018 0.000 2.046 209 L HA -0.169 4.172 4.340 0.001 0.000 0.208 209 L C 2.162 179.090 176.870 0.097 0.000 1.077 209 L CA 1.709 56.569 54.840 0.034 0.000 0.747 209 L CB -0.332 41.743 42.059 0.027 0.000 0.896 209 L HN 0.119 nan 8.230 nan 0.000 0.432 210 M N -0.674 118.993 119.600 0.111 0.000 2.086 210 M HA -0.224 4.257 4.480 0.001 0.000 0.261 210 M C 1.781 178.229 176.300 0.247 0.000 1.067 210 M CA 2.163 57.614 55.300 0.252 0.000 1.116 210 M CB -0.661 32.058 32.600 0.199 0.000 1.348 210 M HN 0.370 nan 8.290 nan 0.000 0.407 211 N N -0.006 118.778 118.700 0.140 0.000 2.609 211 N HA -0.144 4.597 4.740 0.001 0.000 0.190 211 N C 1.456 177.018 175.510 0.087 0.000 1.157 211 N CA 0.462 53.584 53.050 0.121 0.000 0.918 211 N CB 0.003 38.607 38.487 0.195 0.000 0.978 211 N HN 0.180 nan 8.380 nan 0.000 0.448 212 K N 0.269 120.716 120.400 0.079 0.000 2.186 212 K HA 0.028 4.349 4.320 0.001 0.000 0.202 212 K C 0.262 176.841 176.600 -0.036 0.000 1.052 212 K CA 0.526 56.815 56.287 0.004 0.000 0.965 212 K CB 0.175 32.648 32.500 -0.046 0.000 0.746 212 K HN 0.177 nan 8.250 nan 0.000 0.457 213 H N 0.620 119.740 119.070 0.085 0.000 2.707 213 H HA -0.008 4.549 4.556 0.001 0.000 0.359 213 H C -0.097 175.250 175.328 0.032 0.000 1.113 213 H CA 0.785 56.891 56.048 0.098 0.000 1.422 213 H CB 1.627 31.531 29.762 0.237 0.000 1.443 213 H HN 0.223 nan 8.280 nan 0.000 0.591 214 D N -0.107 120.378 120.400 0.141 0.000 2.301 214 D HA -0.063 4.578 4.640 0.001 0.000 0.206 214 D C 0.775 177.066 176.300 -0.015 0.000 0.979 214 D CA 0.262 54.284 54.000 0.036 0.000 0.874 214 D CB 0.095 40.916 40.800 0.036 0.000 0.968 214 D HN 0.433 nan 8.370 nan 0.000 0.510 215 T N 0.610 115.195 114.554 0.051 0.000 2.897 215 T HA -0.196 4.155 4.350 0.001 0.000 0.304 215 T C 1.025 175.607 174.700 -0.196 0.000 1.051 215 T CA 0.388 62.485 62.100 -0.005 0.000 1.132 215 T CB 0.592 69.512 68.868 0.088 0.000 1.066 215 T HN 0.146 nan 8.240 nan 0.000 0.518 216 E N 2.947 123.059 120.200 -0.146 0.000 2.511 216 E HA -0.025 4.326 4.350 0.001 0.000 0.196 216 E C 1.715 178.142 176.600 -0.288 0.000 1.066 216 E CA 0.312 56.585 56.400 -0.212 0.000 0.871 216 E CB -0.046 29.674 29.700 0.035 0.000 0.863 216 E HN 0.806 nan 8.360 nan 0.000 0.520 217 M N 0.452 119.894 119.600 -0.263 0.000 2.288 217 M HA -0.087 4.393 4.480 0.001 0.000 0.266 217 M C 2.135 178.065 176.300 -0.617 0.000 1.072 217 M CA 1.068 56.256 55.300 -0.187 0.000 1.132 217 M CB -0.174 32.443 32.600 0.029 0.000 1.386 217 M HN 0.005 nan 8.290 nan 0.000 0.432 218 K N 0.210 119.892 120.400 -1.196 0.000 2.360 218 K HA -0.179 4.141 4.320 0.001 0.000 0.201 218 K C 0.674 176.829 176.600 -0.742 0.000 1.046 218 K CA 1.377 56.800 56.287 -1.440 0.000 0.940 218 K CB -0.529 31.304 32.500 -1.110 0.000 0.748 218 K HN 0.272 nan 8.250 nan 0.000 0.465 219 Y N 0.085 120.093 120.300 -0.487 0.000 2.584 219 Y HA -0.020 4.530 4.550 0.001 0.000 0.317 219 Y C 0.418 175.990 175.900 -0.547 0.000 1.208 219 Y CA -0.009 57.813 58.100 -0.464 0.000 1.299 219 Y CB -0.457 37.710 38.460 -0.488 0.000 1.047 219 Y HN 0.102 nan 8.280 nan 0.000 0.506 220 Y N -1.094 119.188 120.300 -0.029 0.000 2.467 220 Y HA 0.236 4.787 4.550 0.001 0.000 0.250 220 Y C 0.217 176.163 175.900 0.076 0.000 1.155 220 Y CA -0.761 57.357 58.100 0.030 0.000 1.249 220 Y CB 0.462 38.933 38.460 0.019 0.000 1.146 220 Y HN -0.175 nan 8.280 nan 0.000 0.524 221 I N 0.118 120.773 120.570 0.142 0.000 2.378 221 I HA 0.174 4.345 4.170 0.001 0.000 0.291 221 I C 0.269 176.480 176.117 0.157 0.000 0.992 221 I CA -1.514 59.897 61.300 0.185 0.000 1.154 221 I CB 1.186 39.240 38.000 0.088 0.000 1.315 221 I HN -0.314 nan 8.210 nan 0.000 0.448 222 V N 6.998 127.018 119.914 0.177 0.000 2.843 222 V HA -0.105 4.016 4.120 0.001 0.000 0.305 222 V C 0.351 176.592 176.094 0.246 0.000 1.120 222 V CA 0.397 62.788 62.300 0.152 0.000 1.254 222 V CB 0.098 31.922 31.823 0.002 0.000 0.901 222 V HN 0.782 nan 8.190 nan 0.000 0.503 223 H N 6.442 125.629 119.070 0.196 0.000 2.517 223 H HA 0.325 4.881 4.556 0.001 0.000 0.317 223 H C -0.554 174.937 175.328 0.272 0.000 1.080 223 H CA -0.976 55.189 56.048 0.195 0.000 1.301 223 H CB 1.612 31.454 29.762 0.133 0.000 1.425 223 H HN 0.623 nan 8.280 nan 0.000 0.471 224 L N 6.272 127.248 121.223 -0.412 0.000 2.283 224 L HA 0.164 4.505 4.340 0.001 0.000 0.287 224 L C 0.887 177.345 176.870 -0.687 0.000 1.073 224 L CA 0.065 54.613 54.840 -0.487 0.000 0.822 224 L CB 0.577 42.434 42.059 -0.336 0.000 1.186 224 L HN 0.661 nan 8.230 nan 0.000 0.436 225 K N 4.679 124.806 120.400 -0.455 0.000 2.076 225 K HA 0.069 4.390 4.320 0.001 0.000 0.204 225 K C 0.115 176.650 176.600 -0.108 0.000 1.051 225 K CA 1.053 57.213 56.287 -0.212 0.000 0.949 225 K CB 0.160 32.640 32.500 -0.033 0.000 0.726 225 K HN 0.744 nan 8.250 nan 0.000 0.443 226 R N -0.367 120.057 120.500 -0.126 0.000 2.829 226 R HA 0.153 4.494 4.340 0.001 0.000 0.284 226 R C -1.765 174.496 176.300 -0.066 0.000 1.006 226 R CA -0.985 55.086 56.100 -0.049 0.000 0.844 226 R CB 0.739 31.054 30.300 0.024 0.000 1.309 226 R HN 0.092 nan 8.270 nan 0.000 0.494 227 H N -0.307 118.704 119.070 -0.098 0.000 3.012 227 H HA 0.767 5.323 4.556 0.001 0.000 0.367 227 H C -1.321 173.965 175.328 -0.070 0.000 1.211 227 H CA -0.707 55.188 56.048 -0.254 0.000 1.139 227 H CB 2.169 31.788 29.762 -0.239 0.000 1.838 227 H HN 0.641 nan 8.280 nan 0.000 0.550 228 F N -0.312 119.658 119.950 0.033 0.000 2.741 228 F HA 0.534 5.061 4.527 0.000 0.000 0.311 228 F C -1.631 174.221 175.800 0.088 0.000 1.149 228 F CA -1.411 56.601 58.000 0.020 0.000 0.930 228 F CB 1.450 40.452 39.000 0.004 0.000 1.312 228 F HN 0.304 nan 8.300 nan 0.000 0.450 229 M N 2.739 122.542 119.600 0.338 0.000 2.188 229 M HA 0.417 4.898 4.480 0.001 0.000 0.357 229 M C -1.555 174.996 176.300 0.418 0.000 1.204 229 M CA -0.234 55.214 55.300 0.247 0.000 1.095 229 M CB 1.038 33.723 32.600 0.140 0.000 1.604 229 M HN 0.735 nan 8.290 nan 0.000 0.464 230 F N 3.181 123.200 119.950 0.115 0.000 2.562 230 F HA 0.420 4.948 4.527 0.001 0.000 0.319 230 F C 0.271 175.977 175.800 -0.158 0.000 1.154 230 F CA -0.594 57.398 58.000 -0.014 0.000 0.931 230 F CB 0.945 39.930 39.000 -0.024 0.000 1.198 230 F HN 0.746 nan 8.300 nan 0.000 0.444 231 R N 4.604 124.638 120.500 -0.777 0.000 3.322 231 R HA -0.316 4.025 4.340 0.001 0.000 0.253 231 R C 0.172 176.341 176.300 -0.219 0.000 0.987 231 R CA 1.129 56.852 56.100 -0.628 0.000 0.666 231 R CB -1.921 27.742 30.300 -1.061 0.000 1.072 231 R HN 0.976 nan 8.270 nan 0.000 0.447 232 N N -1.676 116.931 118.700 -0.154 0.000 2.782 232 N HA -0.212 4.529 4.740 0.001 0.000 0.251 232 N C -0.793 174.580 175.510 -0.228 0.000 1.101 232 N CA 1.042 54.008 53.050 -0.140 0.000 0.764 232 N CB -0.537 37.867 38.487 -0.138 0.000 1.122 232 N HN 0.477 nan 8.380 nan 0.000 0.561 233 H N 0.194 119.236 119.070 -0.047 0.000 2.547 233 H HA 0.319 4.876 4.556 0.002 0.000 0.342 233 H C -0.441 174.878 175.328 -0.016 0.000 1.048 233 H CA -0.840 55.198 56.048 -0.016 0.000 1.204 233 H CB 1.532 31.264 29.762 -0.051 0.000 1.493 233 H HN 0.034 nan 8.280 nan 0.000 0.511 234 L N 3.329 124.613 121.223 0.102 0.000 2.410 234 L HA 0.189 4.530 4.340 0.001 0.000 0.273 234 L C -0.696 176.146 176.870 -0.048 0.000 1.152 234 L CA -0.130 54.725 54.840 0.024 0.000 0.855 234 L CB 0.048 42.122 42.059 0.025 0.000 1.129 234 L HN 0.575 nan 8.230 nan 0.000 0.463 235 C N 6.032 125.177 119.300 -0.258 0.000 2.408 235 C HA 0.528 4.989 4.460 0.001 0.000 0.321 235 C C -0.239 174.449 174.990 -0.505 0.000 1.245 235 C CA -1.107 57.666 59.018 -0.408 0.000 1.523 235 C CB 0.931 28.254 27.740 -0.694 0.000 2.178 235 C HN 0.673 nan 8.230 nan 0.000 0.488 236 L N 3.781 124.796 121.223 -0.346 0.000 2.280 236 L HA 0.498 4.839 4.340 0.001 0.000 0.287 236 L C -0.459 176.075 176.870 -0.560 0.000 1.023 236 L CA -0.410 54.144 54.840 -0.477 0.000 0.819 236 L CB 1.087 42.851 42.059 -0.491 0.000 1.212 236 L HN 0.399 nan 8.230 nan 0.000 0.420 237 V N 3.952 123.549 119.914 -0.528 0.000 2.385 237 V HA 0.339 4.459 4.120 0.001 0.000 0.269 237 V C -0.061 175.791 176.094 -0.402 0.000 1.043 237 V CA -0.128 61.967 62.300 -0.342 0.000 0.906 237 V CB 0.583 32.311 31.823 -0.159 0.000 0.995 237 V HN 0.373 nan 8.190 nan 0.000 0.467 238 F N 2.332 122.251 119.950 -0.051 0.000 2.497 238 F HA 0.469 4.997 4.527 0.002 0.000 0.331 238 F C 0.856 176.667 175.800 0.019 0.000 1.060 238 F CA -1.122 56.859 58.000 -0.032 0.000 0.989 238 F CB 1.090 40.078 39.000 -0.020 0.000 1.245 238 F HN 0.609 nan 8.300 nan 0.000 0.486 239 E N 1.091 121.458 120.200 0.278 0.000 2.415 239 E HA 0.192 4.543 4.350 0.001 0.000 0.262 239 E C -0.512 176.195 176.600 0.179 0.000 1.038 239 E CA -0.701 55.824 56.400 0.208 0.000 0.921 239 E CB 0.804 30.634 29.700 0.216 0.000 0.950 239 E HN 0.510 nan 8.360 nan 0.000 0.438 240 M N 3.577 123.268 119.600 0.153 0.000 2.217 240 M HA 0.252 4.733 4.480 0.001 0.000 0.354 240 M C -1.422 174.916 176.300 0.063 0.000 1.225 240 M CA 0.148 55.520 55.300 0.119 0.000 1.137 240 M CB 0.321 33.020 32.600 0.165 0.000 1.576 240 M HN 0.684 nan 8.290 nan 0.000 0.461 241 L N 1.677 122.908 121.223 0.014 0.000 2.216 241 L HA 0.671 5.012 4.340 0.001 0.000 0.260 241 L C 0.250 177.072 176.870 -0.079 0.000 1.036 241 L CA -0.781 54.050 54.840 -0.015 0.000 0.914 241 L CB 1.575 43.626 42.059 -0.014 0.000 1.501 241 L HN 0.773 nan 8.230 nan 0.000 0.485 242 S N -2.049 113.596 115.700 -0.092 0.000 3.124 242 S HA 0.459 4.929 4.470 0.001 0.000 0.234 242 S C -0.814 173.665 174.600 -0.201 0.000 1.045 242 S CA -0.414 57.659 58.200 -0.213 0.000 1.200 242 S CB 0.193 63.300 63.200 -0.155 0.000 1.186 242 S HN 0.210 nan 8.310 nan 0.000 0.617 243 Y N 2.687 122.979 120.300 -0.013 0.000 2.457 243 Y HA 0.229 4.780 4.550 0.001 0.000 0.341 243 Y C 0.825 176.714 175.900 -0.019 0.000 1.240 243 Y CA -0.188 57.904 58.100 -0.014 0.000 1.437 243 Y CB 0.109 38.560 38.460 -0.015 0.000 1.328 243 Y HN 0.625 nan 8.280 nan 0.000 0.588 244 N N 0.681 119.476 118.700 0.158 0.000 2.489 244 N HA 0.199 4.940 4.740 0.001 0.000 0.284 244 N C 0.149 175.694 175.510 0.059 0.000 1.158 244 N CA -0.639 52.453 53.050 0.071 0.000 0.965 244 N CB 0.665 39.193 38.487 0.069 0.000 1.195 244 N HN 0.653 nan 8.380 nan 0.000 0.506 245 L N -0.593 120.616 121.223 -0.023 0.000 2.349 245 L HA -0.164 4.177 4.340 0.001 0.000 0.220 245 L C 1.442 178.345 176.870 0.055 0.000 1.130 245 L CA 1.218 56.027 54.840 -0.051 0.000 0.791 245 L CB -0.613 41.337 42.059 -0.182 0.000 0.918 245 L HN 0.619 nan 8.230 nan 0.000 0.444 246 Y N 1.172 121.480 120.300 0.013 0.000 2.243 246 Y HA -0.185 4.366 4.550 0.001 0.000 0.293 246 Y C 2.320 178.257 175.900 0.061 0.000 1.124 246 Y CA 1.210 59.356 58.100 0.076 0.000 1.159 246 Y CB -0.094 38.428 38.460 0.103 0.000 1.008 246 Y HN 0.197 nan 8.280 nan 0.000 0.527 247 D N 0.070 120.465 120.400 -0.008 0.000 2.144 247 D HA -0.182 4.458 4.640 0.001 0.000 0.199 247 D C 2.188 178.349 176.300 -0.231 0.000 0.984 247 D CA 1.174 55.110 54.000 -0.106 0.000 0.834 247 D CB -0.433 40.397 40.800 0.050 0.000 0.955 247 D HN 0.348 nan 8.370 nan 0.000 0.465 248 L N 0.972 122.100 121.223 -0.158 0.000 2.012 248 L HA -0.131 4.210 4.340 0.001 0.000 0.210 248 L C 2.276 179.012 176.870 -0.224 0.000 1.073 248 L CA 1.400 56.140 54.840 -0.167 0.000 0.748 248 L CB -0.701 41.335 42.059 -0.039 0.000 0.891 248 L HN 0.011 nan 8.230 nan 0.000 0.431 249 L N -0.898 120.187 121.223 -0.230 0.000 2.131 249 L HA -0.225 4.115 4.340 0.001 0.000 0.210 249 L C 2.741 179.184 176.870 -0.711 0.000 1.092 249 L CA 1.463 56.128 54.840 -0.292 0.000 0.759 249 L CB -0.474 41.530 42.059 -0.092 0.000 0.903 249 L HN 0.329 nan 8.230 nan 0.000 0.435 250 R N 0.481 120.477 120.500 -0.841 0.000 2.092 250 R HA -0.107 4.233 4.340 0.001 0.000 0.231 250 R C 1.515 177.417 176.300 -0.663 0.000 1.119 250 R CA 1.201 56.664 56.100 -1.062 0.000 0.970 250 R CB 0.002 29.944 30.300 -0.597 0.000 0.864 250 R HN 0.336 nan 8.270 nan 0.000 0.440 251 N N -0.081 118.350 118.700 -0.450 0.000 2.501 251 N HA -0.064 4.677 4.740 0.001 0.000 0.195 251 N C 0.371 175.711 175.510 -0.282 0.000 1.213 251 N CA 1.215 54.069 53.050 -0.326 0.000 0.864 251 N CB 0.759 39.064 38.487 -0.303 0.000 0.999 251 N HN 0.435 nan 8.380 nan 0.000 0.454 252 T N -3.895 110.455 114.554 -0.340 0.000 3.058 252 T HA 0.124 4.474 4.350 0.001 0.000 0.278 252 T C 0.184 174.729 174.700 -0.259 0.000 0.974 252 T CA -0.423 61.533 62.100 -0.240 0.000 0.893 252 T CB 0.150 68.908 68.868 -0.184 0.000 1.138 252 T HN -0.008 nan 8.240 nan 0.000 0.529 253 N N 1.506 119.960 118.700 -0.409 0.000 2.754 253 N HA -0.185 4.555 4.740 0.001 0.000 0.248 253 N C -0.612 174.793 175.510 -0.176 0.000 1.093 253 N CA 0.966 53.820 53.050 -0.327 0.000 0.699 253 N CB -2.205 36.209 38.487 -0.122 0.000 1.016 253 N HN 0.606 nan 8.380 nan 0.000 0.552 254 F N -1.751 118.152 119.950 -0.078 0.000 3.074 254 F HA -0.275 4.253 4.527 0.001 0.000 0.287 254 F C 1.412 177.180 175.800 -0.054 0.000 0.932 254 F CA 0.875 58.839 58.000 -0.061 0.000 0.995 254 F CB -1.984 36.993 39.000 -0.038 0.000 0.966 254 F HN 0.301 nan 8.300 nan 0.000 0.721 255 R N 0.046 120.543 120.500 -0.004 0.000 2.335 255 R HA 0.454 4.795 4.340 0.001 0.000 0.210 255 R C 1.317 177.581 176.300 -0.060 0.000 0.892 255 R CA 0.404 56.488 56.100 -0.026 0.000 1.048 255 R CB 0.707 30.977 30.300 -0.050 0.000 1.067 255 R HN 0.562 nan 8.270 nan 0.000 0.524 256 G N 0.905 109.678 108.800 -0.045 0.000 2.707 256 G HA2 -0.205 3.755 3.960 0.001 0.000 0.686 256 G HA3 -0.205 3.755 3.960 0.001 0.000 0.686 256 G C -0.447 174.443 174.900 -0.017 0.000 1.315 256 G CA -0.453 44.627 45.100 -0.034 0.000 0.832 256 G HN 0.166 nan 8.290 nan 0.000 0.573 257 V N -1.523 118.431 119.914 0.067 0.000 2.975 257 V HA 0.944 5.064 4.120 0.001 0.000 0.318 257 V C 1.175 177.392 176.094 0.205 0.000 1.077 257 V CA 0.289 62.645 62.300 0.094 0.000 1.000 257 V CB 1.294 33.184 31.823 0.111 0.000 1.066 257 V HN 2.594 nan 8.190 nan 0.000 0.452 258 S N 1.773 117.574 115.700 0.168 0.000 2.569 258 S HA 0.064 4.534 4.470 0.001 0.000 0.274 258 S C 0.876 175.526 174.600 0.084 0.000 1.353 258 S CA 0.440 58.826 58.200 0.311 0.000 1.023 258 S CB 0.484 63.827 63.200 0.237 0.000 0.876 258 S HN 1.221 nan 8.310 nan 0.000 0.540 259 L N 1.813 122.864 121.223 -0.288 0.000 2.131 259 L HA -0.045 4.296 4.340 0.001 0.000 0.210 259 L C 2.105 178.674 176.870 -0.501 0.000 1.092 259 L CA 1.707 56.053 54.840 -0.824 0.000 0.759 259 L CB -1.149 40.110 42.059 -1.335 0.000 0.903 259 L HN 0.749 nan 8.230 nan 0.000 0.435 260 N N -0.544 117.933 118.700 -0.371 0.000 2.244 260 N HA -0.165 4.575 4.740 0.001 0.000 0.183 260 N C 1.760 177.107 175.510 -0.273 0.000 1.016 260 N CA 1.488 54.369 53.050 -0.281 0.000 0.866 260 N CB -0.157 38.227 38.487 -0.173 0.000 0.980 260 N HN 0.323 nan 8.380 nan 0.000 0.430 261 L N 1.328 122.386 121.223 -0.274 0.000 2.095 261 L HA 0.042 4.383 4.340 0.001 0.000 0.204 261 L C 2.032 178.571 176.870 -0.551 0.000 1.080 261 L CA 1.543 56.113 54.840 -0.450 0.000 0.759 261 L CB -1.057 40.748 42.059 -0.424 0.000 0.914 261 L HN -0.018 nan 8.230 nan 0.000 0.439 262 T N -0.137 114.251 114.554 -0.276 0.000 2.737 262 T HA -0.255 4.095 4.350 0.001 0.000 0.269 262 T C 1.998 176.731 174.700 0.055 0.000 1.040 262 T CA 1.766 63.837 62.100 -0.048 0.000 1.142 262 T CB -0.296 68.486 68.868 -0.142 0.000 0.861 262 T HN 0.338 nan 8.240 nan 0.000 0.456 263 R N 1.024 121.491 120.500 -0.054 0.000 2.081 263 R HA -0.078 4.262 4.340 0.001 0.000 0.235 263 R C 2.294 178.610 176.300 0.026 0.000 1.131 263 R CA 1.436 57.513 56.100 -0.039 0.000 0.960 263 R CB -0.058 29.898 30.300 -0.574 0.000 0.856 263 R HN 0.330 nan 8.270 nan 0.000 0.436 264 K N -0.500 119.812 120.400 -0.147 0.000 2.057 264 K HA -0.121 4.200 4.320 0.001 0.000 0.207 264 K C 1.964 178.564 176.600 0.000 0.000 1.049 264 K CA 1.467 57.669 56.287 -0.141 0.000 0.931 264 K CB -0.179 32.179 32.500 -0.237 0.000 0.714 264 K HN 0.084 nan 8.250 nan 0.000 0.440 265 F N 1.096 121.049 119.950 0.005 0.000 2.075 265 F HA -0.127 4.400 4.527 0.001 0.000 0.297 265 F C 2.559 178.356 175.800 -0.004 0.000 1.113 265 F CA 0.890 58.892 58.000 0.004 0.000 1.218 265 F CB -1.256 37.767 39.000 0.038 0.000 0.984 265 F HN 0.013 nan 8.300 nan 0.000 0.472 266 A N -0.412 122.604 122.820 0.327 0.000 1.940 266 A HA -0.302 4.018 4.320 0.001 0.000 0.219 266 A C 2.221 179.791 177.584 -0.022 0.000 1.176 266 A CA 2.013 54.245 52.037 0.324 0.000 0.631 266 A CB -1.084 18.351 19.000 0.725 0.000 0.814 266 A HN 0.494 nan 8.150 nan 0.000 0.446 267 Q N -0.611 118.986 119.800 -0.338 0.000 2.079 267 Q HA -0.234 4.107 4.340 0.001 0.000 0.200 267 Q C 2.168 177.860 176.000 -0.513 0.000 0.974 267 Q CA 1.894 57.191 55.803 -0.842 0.000 0.840 267 Q CB -0.203 28.091 28.738 -0.740 0.000 0.898 267 Q HN 0.792 nan 8.270 nan 0.000 0.430 268 Q N -0.745 118.826 119.800 -0.381 0.000 2.079 268 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 268 Q C 2.128 177.796 176.000 -0.554 0.000 0.974 268 Q CA 1.237 56.648 55.803 -0.653 0.000 0.840 268 Q CB -0.029 28.462 28.738 -0.411 0.000 0.898 268 Q HN 0.416 nan 8.270 nan 0.000 0.430 269 M N 0.136 119.589 119.600 -0.245 0.000 2.108 269 M HA -0.191 4.290 4.480 0.001 0.000 0.261 269 M C 2.268 178.502 176.300 -0.110 0.000 1.066 269 M CA 1.167 56.387 55.300 -0.133 0.000 1.107 269 M CB -1.211 31.365 32.600 -0.040 0.000 1.356 269 M HN 0.354 nan 8.290 nan 0.000 0.406 270 C N -0.100 119.125 119.300 -0.126 0.000 2.429 270 C HA -0.126 4.335 4.460 0.001 0.000 0.277 270 C C 2.786 177.729 174.990 -0.079 0.000 1.262 270 C CA 1.414 60.391 59.018 -0.069 0.000 1.733 270 C CB -1.186 26.509 27.740 -0.076 0.000 2.010 270 C HN 0.570 nan 8.230 nan 0.000 0.483 271 T N 1.260 115.698 114.554 -0.193 0.000 2.746 271 T HA -0.117 4.234 4.350 0.001 0.000 0.267 271 T C 2.139 176.857 174.700 0.031 0.000 1.039 271 T CA 1.621 63.652 62.100 -0.115 0.000 1.142 271 T CB -0.435 68.281 68.868 -0.253 0.000 0.866 271 T HN 0.638 nan 8.240 nan 0.000 0.444 272 A N 1.436 124.238 122.820 -0.030 0.000 1.877 272 A HA 0.012 4.332 4.320 0.001 0.000 0.216 272 A C 2.329 180.047 177.584 0.224 0.000 1.186 272 A CA 1.190 53.337 52.037 0.184 0.000 0.620 272 A CB -0.899 18.189 19.000 0.147 0.000 0.822 272 A HN 0.467 nan 8.150 nan 0.000 0.443 273 L N -1.071 120.223 121.223 0.119 0.000 2.131 273 L HA -0.162 4.178 4.340 0.001 0.000 0.210 273 L C 2.556 179.497 176.870 0.118 0.000 1.092 273 L CA 1.047 55.959 54.840 0.120 0.000 0.759 273 L CB -0.516 41.594 42.059 0.084 0.000 0.903 273 L HN 0.469 nan 8.230 nan 0.000 0.435 274 L N -0.502 120.791 121.223 0.116 0.000 2.046 274 L HA -0.237 4.103 4.340 0.001 0.000 0.208 274 L C 2.339 179.284 176.870 0.125 0.000 1.077 274 L CA 1.695 56.601 54.840 0.110 0.000 0.747 274 L CB -0.684 41.442 42.059 0.112 0.000 0.896 274 L HN 0.106 nan 8.230 nan 0.000 0.432 275 F N -0.007 119.963 119.950 0.033 0.000 2.102 275 F HA -0.200 4.327 4.527 0.001 0.000 0.298 275 F C 2.054 177.852 175.800 -0.003 0.000 1.105 275 F CA 1.803 59.806 58.000 0.005 0.000 1.239 275 F CB -0.487 38.536 39.000 0.040 0.000 0.991 275 F HN 0.044 nan 8.300 nan 0.000 0.474 276 L N -0.101 121.084 121.223 -0.064 0.000 2.353 276 L HA -0.130 4.211 4.340 0.001 0.000 0.220 276 L C 2.450 179.244 176.870 -0.126 0.000 1.133 276 L CA 0.852 55.613 54.840 -0.132 0.000 0.798 276 L CB -1.037 41.100 42.059 0.130 0.000 0.922 276 L HN 0.279 nan 8.230 nan 0.000 0.445 277 A N -0.516 122.255 122.820 -0.081 0.000 2.178 277 A HA 0.008 4.328 4.320 0.001 0.000 0.211 277 A C 1.291 178.813 177.584 -0.104 0.000 1.157 277 A CA 0.483 52.489 52.037 -0.051 0.000 0.780 277 A CB -0.638 18.365 19.000 0.004 0.000 0.828 277 A HN 0.422 nan 8.150 nan 0.000 0.476 278 T N -1.322 113.110 114.554 -0.203 0.000 2.908 278 T HA 0.189 4.540 4.350 0.001 0.000 0.301 278 T C -1.424 173.175 174.700 -0.168 0.000 1.019 278 T CA -0.647 61.323 62.100 -0.217 0.000 1.152 278 T CB 0.597 69.231 68.868 -0.392 0.000 0.966 278 T HN 0.063 nan 8.240 nan 0.000 0.540 279 P HA -0.215 nan 4.420 nan 0.000 0.219 279 P C 1.294 178.578 177.300 -0.027 0.000 1.161 279 P CA 1.492 64.566 63.100 -0.044 0.000 0.909 279 P CB 0.025 31.710 31.700 -0.024 0.000 0.793 280 E N -1.332 118.865 120.200 -0.004 0.000 2.204 280 E HA -0.115 4.236 4.350 0.001 0.000 0.195 280 E C 1.906 178.524 176.600 0.031 0.000 0.990 280 E CA 0.887 57.318 56.400 0.053 0.000 0.821 280 E CB -0.645 29.160 29.700 0.174 0.000 0.750 280 E HN 0.283 nan 8.360 nan 0.000 0.477 281 L N -1.024 120.168 121.223 -0.053 0.000 2.194 281 L HA 0.111 4.452 4.340 0.001 0.000 0.197 281 L C 0.700 177.539 176.870 -0.053 0.000 1.106 281 L CA 0.256 55.043 54.840 -0.088 0.000 0.785 281 L CB -0.217 41.676 42.059 -0.278 0.000 0.960 281 L HN -0.131 nan 8.230 nan 0.000 0.465 282 S N 0.803 116.461 115.700 -0.070 0.000 3.631 282 S HA -0.151 4.320 4.470 0.001 0.000 0.366 282 S C -0.047 174.570 174.600 0.027 0.000 0.993 282 S CA 0.176 58.367 58.200 -0.014 0.000 1.167 282 S CB -1.590 61.612 63.200 0.005 0.000 0.909 282 S HN 0.243 nan 8.310 nan 0.000 0.478 283 I N 1.306 121.895 120.570 0.032 0.000 2.365 283 I HA 0.355 4.526 4.170 0.001 0.000 0.291 283 I C 0.557 176.759 176.117 0.142 0.000 1.004 283 I CA -0.296 61.067 61.300 0.106 0.000 1.311 283 I CB 1.000 39.093 38.000 0.155 0.000 1.401 283 I HN 0.241 nan 8.210 nan 0.000 0.491 284 I N 5.971 126.627 120.570 0.143 0.000 2.306 284 I HA 0.089 4.260 4.170 0.001 0.000 0.288 284 I C 1.466 177.643 176.117 0.101 0.000 1.036 284 I CA -0.369 61.012 61.300 0.135 0.000 1.221 284 I CB 0.755 38.838 38.000 0.139 0.000 1.385 284 I HN 0.715 nan 8.210 nan 0.000 0.472 285 H N 5.382 124.458 119.070 0.010 0.000 2.390 285 H HA -0.255 4.302 4.556 0.001 0.000 0.298 285 H C 1.666 176.911 175.328 -0.137 0.000 1.106 285 H CA 2.201 58.154 56.048 -0.158 0.000 1.297 285 H CB 0.423 30.024 29.762 -0.268 0.000 1.375 285 H HN 0.871 nan 8.280 nan 0.000 0.509 286 C N 0.081 119.398 119.300 0.030 0.000 4.663 286 C HA -0.239 4.221 4.460 0.001 0.000 0.272 286 C C 0.591 175.585 174.990 0.007 0.000 1.566 286 C CA 1.658 60.661 59.018 -0.025 0.000 1.735 286 C CB -1.716 25.965 27.740 -0.097 0.000 1.857 286 C HN 0.827 nan 8.230 nan 0.000 0.674 287 D N -0.572 119.938 120.400 0.184 0.000 2.996 287 D HA 0.308 4.949 4.640 0.001 0.000 0.343 287 D C 0.028 176.414 176.300 0.143 0.000 1.574 287 D CA -0.217 53.865 54.000 0.137 0.000 0.773 287 D CB -0.047 40.754 40.800 0.001 0.000 1.241 287 D HN 0.528 nan 8.370 nan 0.000 0.469 288 L N 1.715 122.948 121.223 0.017 0.000 2.453 288 L HA 0.292 4.633 4.340 0.001 0.000 0.272 288 L C 0.481 177.148 176.870 -0.338 0.000 1.182 288 L CA 0.541 55.217 54.840 -0.274 0.000 0.858 288 L CB 0.428 42.333 42.059 -0.257 0.000 1.120 288 L HN 0.140 nan 8.230 nan 0.000 0.474 289 K N 1.732 121.879 120.400 -0.421 0.000 2.685 289 K HA 0.348 4.668 4.320 0.001 0.000 0.290 289 K C -2.822 173.559 176.600 -0.365 0.000 1.018 289 K CA -1.425 54.471 56.287 -0.653 0.000 0.860 289 K CB 0.921 33.087 32.500 -0.556 0.000 1.498 289 K HN -0.083 nan 8.250 nan 0.000 0.390 290 P HA -0.243 nan 4.420 nan 0.000 0.217 290 P C 0.420 177.703 177.300 -0.029 0.000 1.158 290 P CA 1.758 64.820 63.100 -0.063 0.000 0.887 290 P CB 0.093 31.883 31.700 0.151 0.000 0.792 291 E N -1.231 118.958 120.200 -0.019 0.000 2.209 291 E HA -0.147 4.204 4.350 0.001 0.000 0.196 291 E C 1.164 177.744 176.600 -0.034 0.000 0.993 291 E CA 0.955 57.360 56.400 0.008 0.000 0.819 291 E CB -0.712 28.980 29.700 -0.014 0.000 0.745 291 E HN 0.288 nan 8.360 nan 0.000 0.477 292 N N -0.141 118.503 118.700 -0.094 0.000 2.270 292 N HA 0.140 4.880 4.740 0.001 0.000 0.198 292 N C -0.524 174.904 175.510 -0.137 0.000 1.117 292 N CA 0.197 53.183 53.050 -0.107 0.000 0.845 292 N CB 0.668 39.085 38.487 -0.117 0.000 0.980 292 N HN 0.154 nan 8.380 nan 0.000 0.486 293 I N 1.444 121.933 120.570 -0.135 0.000 2.382 293 I HA 0.274 4.444 4.170 0.001 0.000 0.286 293 I C -0.884 175.166 176.117 -0.112 0.000 1.002 293 I CA -0.716 60.497 61.300 -0.145 0.000 1.135 293 I CB 1.288 39.162 38.000 -0.209 0.000 1.288 293 I HN -0.325 nan 8.210 nan 0.000 0.448 294 L N 6.658 127.839 121.223 -0.070 0.000 2.334 294 L HA 0.514 4.854 4.340 0.001 0.000 0.273 294 L C -0.172 176.691 176.870 -0.012 0.000 1.013 294 L CA -0.437 54.381 54.840 -0.036 0.000 0.816 294 L CB 1.688 43.733 42.059 -0.024 0.000 1.278 294 L HN 0.412 nan 8.230 nan 0.000 0.431 295 L N 1.435 122.672 121.223 0.024 0.000 2.380 295 L HA 0.078 4.419 4.340 0.001 0.000 0.273 295 L C 1.226 178.130 176.870 0.057 0.000 1.138 295 L CA -0.075 54.810 54.840 0.076 0.000 0.832 295 L CB 1.113 43.256 42.059 0.141 0.000 1.124 295 L HN 0.872 nan 8.230 nan 0.000 0.454 296 C N 3.098 122.440 119.300 0.070 0.000 2.440 296 C HA -0.040 4.421 4.460 0.001 0.000 0.278 296 C C 1.055 176.064 174.990 0.032 0.000 1.295 296 C CA 0.428 59.474 59.018 0.047 0.000 1.738 296 C CB -0.851 26.918 27.740 0.050 0.000 1.987 296 C HN 0.906 nan 8.230 nan 0.000 0.492 297 N N -0.830 117.899 118.700 0.048 0.000 2.336 297 N HA 0.238 4.978 4.740 0.001 0.000 0.290 297 N C -2.320 173.236 175.510 0.077 0.000 1.058 297 N CA -1.179 51.894 53.050 0.039 0.000 0.865 297 N CB 2.094 40.603 38.487 0.036 0.000 1.581 297 N HN -0.043 nan 8.380 nan 0.000 0.480 298 P HA -0.147 nan 4.420 nan 0.000 0.226 298 P C 0.364 177.750 177.300 0.143 0.000 1.146 298 P CA 1.024 64.244 63.100 0.199 0.000 0.773 298 P CB 0.359 32.214 31.700 0.259 0.000 0.772 299 K N -0.132 120.321 120.400 0.088 0.000 2.121 299 K HA 0.106 4.427 4.320 0.001 0.000 0.203 299 K C 1.584 178.216 176.600 0.053 0.000 1.041 299 K CA 0.424 56.747 56.287 0.060 0.000 0.969 299 K CB -0.106 32.418 32.500 0.039 0.000 0.799 299 K HN 0.208 nan 8.250 nan 0.000 0.456 300 R N 0.960 121.494 120.500 0.057 0.000 2.668 300 R HA 0.079 4.420 4.340 0.001 0.000 0.268 300 R C 1.435 177.788 176.300 0.087 0.000 1.232 300 R CA 0.395 56.527 56.100 0.053 0.000 1.166 300 R CB 0.316 30.643 30.300 0.045 0.000 1.179 300 R HN 0.165 nan 8.270 nan 0.000 0.606 301 S N -1.031 114.717 115.700 0.081 0.000 2.559 301 S HA 0.241 4.712 4.470 0.001 0.000 0.226 301 S C 0.457 175.197 174.600 0.232 0.000 1.000 301 S CA -0.496 57.783 58.200 0.132 0.000 0.948 301 S CB 0.584 63.762 63.200 -0.037 0.000 0.870 301 S HN 0.613 nan 8.310 nan 0.000 0.497 302 A N 2.443 125.366 122.820 0.171 0.000 2.462 302 A HA 0.642 4.962 4.320 0.001 0.000 0.243 302 A C 0.278 177.987 177.584 0.207 0.000 1.076 302 A CA -0.610 51.542 52.037 0.193 0.000 0.773 302 A CB -0.240 18.835 19.000 0.125 0.000 1.010 302 A HN 0.872 nan 8.150 nan 0.000 0.493 303 I N -1.641 119.070 120.570 0.235 0.000 3.002 303 I HA 0.842 5.013 4.170 0.001 0.000 0.310 303 I C -0.624 175.611 176.117 0.197 0.000 1.087 303 I CA -1.155 60.237 61.300 0.155 0.000 1.017 303 I CB 2.348 40.379 38.000 0.052 0.000 1.226 303 I HN 0.514 nan 8.210 nan 0.000 0.443 304 K N 2.794 123.266 120.400 0.120 0.000 2.502 304 K HA 0.636 4.957 4.320 0.001 0.000 0.257 304 K C -1.483 175.170 176.600 0.089 0.000 0.938 304 K CA -0.591 55.782 56.287 0.144 0.000 0.819 304 K CB 2.987 35.554 32.500 0.112 0.000 1.333 304 K HN 0.535 nan 8.250 nan 0.000 0.434 305 I N 3.095 123.748 120.570 0.138 0.000 2.385 305 I HA 0.272 4.442 4.170 0.001 0.000 0.294 305 I C 0.136 176.360 176.117 0.178 0.000 0.988 305 I CA -0.751 60.600 61.300 0.085 0.000 1.265 305 I CB 1.321 39.376 38.000 0.092 0.000 1.388 305 I HN 0.322 nan 8.210 nan 0.000 0.480 306 V N 1.414 121.361 119.914 0.056 0.000 3.204 306 V HA 0.652 4.773 4.120 0.001 0.000 0.316 306 V C -0.535 175.598 176.094 0.064 0.000 1.160 306 V CA -0.798 61.534 62.300 0.053 0.000 1.044 306 V CB 1.625 33.368 31.823 -0.134 0.000 1.136 306 V HN 0.851 nan 8.190 nan 0.000 0.455 307 D N -0.386 120.016 120.400 0.003 0.000 4.044 307 D HA -0.213 4.428 4.640 0.001 0.000 0.242 307 D C -0.709 175.498 176.300 -0.155 0.000 1.076 307 D CA 0.866 54.827 54.000 -0.066 0.000 1.171 307 D CB -1.276 39.457 40.800 -0.111 0.000 0.866 307 D HN 0.671 nan 8.370 nan 0.000 0.413 308 F N 0.799 120.683 119.950 -0.111 0.000 2.750 308 F HA 0.392 4.920 4.527 0.001 0.000 0.297 308 F C 2.111 177.827 175.800 -0.139 0.000 1.138 308 F CA 0.048 57.950 58.000 -0.162 0.000 1.346 308 F CB 0.838 39.816 39.000 -0.036 0.000 0.965 308 F HN 0.396 nan 8.300 nan 0.000 0.514 309 G N -0.786 107.989 108.800 -0.042 0.000 2.572 309 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 309 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 309 G C 1.327 176.192 174.900 -0.058 0.000 1.133 309 G CA 0.504 45.587 45.100 -0.028 0.000 0.791 309 G HN 0.296 nan 8.290 nan 0.000 0.538 310 S N 0.367 115.979 115.700 -0.147 0.000 2.568 310 S HA 0.225 4.696 4.470 0.001 0.000 0.232 310 S C 0.687 175.179 174.600 -0.179 0.000 0.975 310 S CA -0.387 57.713 58.200 -0.167 0.000 0.949 310 S CB 0.704 63.798 63.200 -0.176 0.000 0.829 310 S HN 0.124 nan 8.310 nan 0.000 0.479 311 S N 3.343 118.957 115.700 -0.144 0.000 2.423 311 S HA 0.166 4.637 4.470 0.001 0.000 0.302 311 S C 0.502 175.136 174.600 0.058 0.000 1.143 311 S CA -0.594 57.569 58.200 -0.062 0.000 1.080 311 S CB -0.682 62.549 63.200 0.052 0.000 1.081 311 S HN 0.651 nan 8.310 nan 0.000 0.522 312 C N 3.931 123.290 119.300 0.098 0.000 2.246 312 C HA 0.487 4.947 4.460 0.001 0.000 0.329 312 C C 0.483 175.587 174.990 0.190 0.000 1.221 312 C CA -1.351 57.801 59.018 0.225 0.000 1.697 312 C CB -1.055 26.942 27.740 0.428 0.000 2.312 312 C HN 0.718 nan 8.230 nan 0.000 0.509 313 Q N 1.359 121.248 119.800 0.148 0.000 2.428 313 Q HA 0.160 4.501 4.340 0.001 0.000 0.276 313 Q C 0.530 176.594 176.000 0.107 0.000 1.059 313 Q CA -0.277 55.593 55.803 0.111 0.000 0.923 313 Q CB 0.493 29.277 28.738 0.075 0.000 1.283 313 Q HN 0.783 nan 8.270 nan 0.000 0.447 314 L N 1.073 122.348 121.223 0.086 0.000 2.428 314 L HA 0.129 4.470 4.340 0.001 0.000 0.266 314 L C 0.424 177.309 176.870 0.024 0.000 1.269 314 L CA 2.189 57.069 54.840 0.066 0.000 0.821 314 L CB -0.482 41.608 42.059 0.051 0.000 1.095 314 L HN 0.832 nan 8.230 nan 0.000 0.559 315 G N -0.325 108.470 108.800 -0.008 0.000 2.728 315 G HA2 0.341 4.301 3.960 0.001 0.000 0.686 315 G HA3 0.341 4.301 3.960 0.001 0.000 0.686 315 G C -0.089 174.770 174.900 -0.068 0.000 1.337 315 G CA 0.423 45.501 45.100 -0.036 0.000 0.861 315 G HN 2.017 nan 8.290 nan 0.000 0.597 316 Q N -1.692 118.057 119.800 -0.084 0.000 2.363 316 Q HA 0.320 4.661 4.340 0.001 0.000 0.310 316 Q C 1.228 177.141 176.000 -0.145 0.000 1.226 316 Q CA 2.795 58.536 55.803 -0.105 0.000 0.978 316 Q CB -2.103 26.585 28.738 -0.083 0.000 1.077 316 Q HN 2.677 nan 8.270 nan 0.000 0.296 317 R N 1.735 122.113 120.500 -0.204 0.000 2.522 317 R HA 0.600 4.941 4.340 0.001 0.000 0.284 317 R C 1.416 177.602 176.300 -0.190 0.000 1.032 317 R CA 0.621 56.564 56.100 -0.261 0.000 1.049 317 R CB -0.374 29.635 30.300 -0.485 0.000 0.956 317 R HN 1.593 nan 8.270 nan 0.000 0.422 318 I N -2.298 118.132 120.570 -0.233 0.000 4.124 318 I HA 0.339 4.510 4.170 0.001 0.000 0.311 318 I C -0.110 175.895 176.117 -0.187 0.000 1.259 318 I CA -0.522 60.605 61.300 -0.289 0.000 1.315 318 I CB 0.231 37.946 38.000 -0.476 0.000 1.223 318 I HN 0.492 nan 8.210 nan 0.000 0.441 319 Y N 2.108 122.479 120.300 0.118 0.000 2.392 319 Y HA 0.700 5.251 4.550 0.001 0.000 0.323 319 Y C 0.424 176.438 175.900 0.190 0.000 1.291 319 Y CA -0.598 57.577 58.100 0.125 0.000 1.345 319 Y CB 0.404 38.934 38.460 0.116 0.000 1.320 319 Y HN 0.092 nan 8.280 nan 0.000 0.518 323 Q N 0.887 120.649 119.800 -0.062 0.000 3.117 323 Q HA -0.053 4.288 4.340 0.001 0.000 0.025 323 Q C -0.861 175.160 176.000 0.035 0.000 1.677 323 Q CA 0.447 56.253 55.803 0.005 0.000 0.231 323 Q CB -0.511 28.245 28.738 0.030 0.000 1.698 323 Q HN 0.833 nan 8.270 nan 0.000 0.319 324 S N 0.464 116.223 115.700 0.099 0.000 2.549 324 S HA 0.095 4.565 4.470 0.001 0.000 0.279 324 S C 1.143 175.785 174.600 0.071 0.000 1.321 324 S CA -0.102 58.147 58.200 0.081 0.000 1.054 324 S CB 1.194 64.502 63.200 0.180 0.000 0.899 324 S HN 0.525 nan 8.310 nan 0.000 0.497 325 R N 1.800 122.266 120.500 -0.057 0.000 2.136 325 R HA -0.179 4.162 4.340 0.001 0.000 0.242 325 R C 1.387 177.735 176.300 0.081 0.000 1.131 325 R CA 2.027 58.112 56.100 -0.024 0.000 0.937 325 R CB -0.412 29.839 30.300 -0.082 0.000 0.863 325 R HN 0.657 nan 8.270 nan 0.000 0.435 326 F N -0.607 119.233 119.950 -0.184 0.000 2.236 326 F HA -0.189 4.339 4.527 0.001 0.000 0.302 326 F C 1.430 176.929 175.800 -0.501 0.000 1.073 326 F CA 0.968 58.707 58.000 -0.435 0.000 1.336 326 F CB -0.729 37.780 39.000 -0.818 0.000 1.040 326 F HN 0.163 nan 8.300 nan 0.000 0.507 327 Y N -1.053 119.451 120.300 0.341 0.000 2.555 327 Y HA 0.263 4.814 4.550 0.001 0.000 0.259 327 Y C 1.032 177.152 175.900 0.367 0.000 1.179 327 Y CA -0.864 57.437 58.100 0.334 0.000 1.230 327 Y CB -0.366 38.218 38.460 0.206 0.000 1.146 327 Y HN -0.219 nan 8.280 nan 0.000 0.526 328 R N 2.233 122.919 120.500 0.309 0.000 2.401 328 R HA 0.188 4.529 4.340 0.001 0.000 0.299 328 R C 0.504 176.780 176.300 -0.041 0.000 1.064 328 R CA 0.060 56.239 56.100 0.131 0.000 1.000 328 R CB 0.470 30.795 30.300 0.041 0.000 0.973 328 R HN 0.305 nan 8.270 nan 0.000 0.438 329 S N 4.373 119.892 115.700 -0.302 0.000 2.593 329 S HA 0.166 4.637 4.470 0.001 0.000 0.269 329 S C -1.812 172.325 174.600 -0.771 0.000 1.334 329 S CA -1.210 56.371 58.200 -1.031 0.000 1.015 329 S CB 1.335 64.178 63.200 -0.596 0.000 0.912 329 S HN 0.493 nan 8.310 nan 0.000 0.541 330 P HA -0.160 nan 4.420 nan 0.000 0.215 330 P C 1.713 178.842 177.300 -0.286 0.000 1.153 330 P CA 1.398 64.188 63.100 -0.517 0.000 0.853 330 P CB -0.075 31.389 31.700 -0.393 0.000 0.788 331 E N -0.123 119.934 120.200 -0.238 0.000 2.085 331 E HA -0.135 4.216 4.350 0.001 0.000 0.194 331 E C 1.960 178.540 176.600 -0.033 0.000 0.994 331 E CA 1.405 57.749 56.400 -0.093 0.000 0.801 331 E CB -1.605 28.081 29.700 -0.024 0.000 0.743 331 E HN 0.101 nan 8.360 nan 0.000 0.453 332 V N 1.852 121.726 119.914 -0.067 0.000 2.358 332 V HA -0.219 3.901 4.120 0.001 0.000 0.246 332 V C 2.707 178.800 176.094 -0.001 0.000 1.047 332 V CA 1.503 63.792 62.300 -0.018 0.000 1.035 332 V CB -0.552 31.212 31.823 -0.100 0.000 0.658 332 V HN 0.169 nan 8.190 nan 0.000 0.452 333 L N -0.755 120.433 121.223 -0.058 0.000 2.131 333 L HA -0.153 4.187 4.340 0.001 0.000 0.210 333 L C 2.177 179.135 176.870 0.148 0.000 1.092 333 L CA 1.372 56.213 54.840 0.001 0.000 0.759 333 L CB -0.345 41.602 42.059 -0.187 0.000 0.903 333 L HN 0.315 nan 8.230 nan 0.000 0.435 334 L N -0.734 120.533 121.223 0.074 0.000 2.554 334 L HA 0.124 4.465 4.340 0.001 0.000 0.226 334 L C 1.341 178.264 176.870 0.088 0.000 1.137 334 L CA 0.509 55.424 54.840 0.125 0.000 0.863 334 L CB -0.337 41.730 42.059 0.013 0.000 0.985 334 L HN 0.457 nan 8.230 nan 0.000 0.451 335 G N 0.339 109.188 108.800 0.081 0.000 2.182 335 G HA2 -0.271 3.690 3.960 0.001 0.000 0.248 335 G HA3 -0.271 3.690 3.960 0.001 0.000 0.248 335 G C 0.117 175.052 174.900 0.059 0.000 1.042 335 G CA 0.087 45.233 45.100 0.077 0.000 0.775 335 G HN 0.215 nan 8.290 nan 0.000 0.501 336 M N -0.369 119.265 119.600 0.058 0.000 2.649 336 M HA 0.468 4.949 4.480 0.001 0.000 0.294 336 M C -2.074 174.256 176.300 0.049 0.000 1.206 336 M CA -2.066 53.255 55.300 0.033 0.000 0.928 336 M CB 0.544 33.148 32.600 0.006 0.000 1.571 336 M HN -0.086 nan 8.290 nan 0.000 0.501 337 P HA 0.082 nan 4.420 nan 0.000 0.268 337 P C -1.766 175.533 177.300 -0.001 0.000 1.204 337 P CA 0.198 63.246 63.100 -0.087 0.000 0.768 337 P CB 0.038 31.693 31.700 -0.075 0.000 0.842 338 Y N 0.285 120.594 120.300 0.015 0.000 2.562 338 Y HA 0.811 5.362 4.550 0.001 0.000 0.343 338 Y C -0.295 175.626 175.900 0.035 0.000 1.025 338 Y CA -1.304 56.809 58.100 0.022 0.000 1.082 338 Y CB 1.413 39.888 38.460 0.024 0.000 1.264 338 Y HN 0.365 nan 8.280 nan 0.000 0.478 339 D N 1.152 121.729 120.400 0.296 0.000 2.958 339 D HA 0.157 4.798 4.640 0.001 0.000 0.306 339 D C 0.290 176.712 176.300 0.203 0.000 1.226 339 D CA -0.680 53.443 54.000 0.205 0.000 1.032 339 D CB 0.472 41.341 40.800 0.115 0.000 1.400 339 D HN 0.502 nan 8.370 nan 0.000 0.587 340 L N 0.533 121.845 121.223 0.148 0.000 2.261 340 L HA 0.028 4.369 4.340 0.001 0.000 0.216 340 L C 2.509 179.462 176.870 0.137 0.000 1.114 340 L CA 1.878 56.798 54.840 0.134 0.000 0.777 340 L CB -1.203 40.919 42.059 0.106 0.000 0.910 340 L HN 0.646 nan 8.230 nan 0.000 0.440 341 A N 0.251 123.156 122.820 0.142 0.000 2.024 341 A HA -0.203 4.118 4.320 0.001 0.000 0.220 341 A C 2.218 179.905 177.584 0.172 0.000 1.164 341 A CA 1.722 53.850 52.037 0.153 0.000 0.643 341 A CB -0.942 18.145 19.000 0.145 0.000 0.806 341 A HN 0.601 nan 8.150 nan 0.000 0.451 342 I N -3.063 117.597 120.570 0.150 0.000 2.454 342 I HA -0.181 3.990 4.170 0.001 0.000 0.254 342 I C 1.325 177.556 176.117 0.190 0.000 1.156 342 I CA 1.966 63.351 61.300 0.141 0.000 1.433 342 I CB -0.456 37.569 38.000 0.043 0.000 1.082 342 I HN 0.007 nan 8.210 nan 0.000 0.432 343 D N 1.127 121.621 120.400 0.156 0.000 2.144 343 D HA -0.157 4.483 4.640 0.001 0.000 0.200 343 D C 2.031 178.422 176.300 0.152 0.000 0.978 343 D CA 1.373 55.456 54.000 0.139 0.000 0.833 343 D CB -0.123 40.745 40.800 0.113 0.000 0.961 343 D HN 0.370 nan 8.370 nan 0.000 0.470 344 M N -0.001 119.701 119.600 0.170 0.000 2.159 344 M HA -0.111 4.369 4.480 0.001 0.000 0.263 344 M C 1.852 178.267 176.300 0.192 0.000 1.063 344 M CA 1.211 56.607 55.300 0.159 0.000 1.110 344 M CB -0.476 32.221 32.600 0.162 0.000 1.374 344 M HN 0.231 nan 8.290 nan 0.000 0.411 345 W N 0.095 121.437 121.300 0.071 0.000 2.355 345 W HA -0.186 4.474 4.660 0.001 0.000 0.309 345 W C 1.903 178.490 176.519 0.115 0.000 1.206 345 W CA 1.881 59.274 57.345 0.080 0.000 1.284 345 W CB -0.870 28.636 29.460 0.076 0.000 1.145 345 W HN 0.228 nan 8.180 nan 0.000 0.502 346 S N 1.389 117.299 115.700 0.350 0.000 2.359 346 S HA -0.248 4.222 4.470 0.001 0.000 0.224 346 S C 1.732 176.385 174.600 0.089 0.000 1.035 346 S CA 1.674 60.032 58.200 0.264 0.000 1.018 346 S CB -0.934 62.392 63.200 0.210 0.000 0.876 346 S HN 0.268 nan 8.310 nan 0.000 0.448 347 L N 2.098 123.350 121.223 0.048 0.000 2.012 347 L HA -0.057 4.283 4.340 0.001 0.000 0.210 347 L C 2.282 179.142 176.870 -0.016 0.000 1.073 347 L CA 2.226 57.072 54.840 0.011 0.000 0.748 347 L CB -1.454 40.624 42.059 0.032 0.000 0.891 347 L HN 0.312 nan 8.230 nan 0.000 0.431 348 G N -1.399 107.351 108.800 -0.083 0.000 2.446 348 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 348 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 348 G C 1.611 176.385 174.900 -0.210 0.000 1.168 348 G CA 1.057 46.043 45.100 -0.189 0.000 0.771 348 G HN 0.555 nan 8.290 nan 0.000 0.551 349 C N 0.213 119.388 119.300 -0.209 0.000 2.422 349 C HA 0.082 4.542 4.460 0.001 0.000 0.279 349 C C 2.820 177.847 174.990 0.063 0.000 1.305 349 C CA 0.339 59.283 59.018 -0.123 0.000 1.757 349 C CB -0.947 26.832 27.740 0.064 0.000 1.962 349 C HN 0.467 nan 8.230 nan 0.000 0.499 350 I N 0.446 121.078 120.570 0.104 0.000 2.233 350 I HA -0.172 3.999 4.170 0.001 0.000 0.243 350 I C 2.398 178.582 176.117 0.111 0.000 1.093 350 I CA 1.401 62.761 61.300 0.099 0.000 1.380 350 I CB -0.379 37.601 38.000 -0.032 0.000 1.067 350 I HN 0.301 nan 8.210 nan 0.000 0.413 351 L N -0.043 121.245 121.223 0.109 0.000 2.012 351 L HA -0.226 4.114 4.340 0.001 0.000 0.210 351 L C 2.612 179.656 176.870 0.290 0.000 1.073 351 L CA 1.169 56.144 54.840 0.225 0.000 0.748 351 L CB -0.756 41.453 42.059 0.251 0.000 0.891 351 L HN 0.102 nan 8.230 nan 0.000 0.431 352 V N -0.066 119.932 119.914 0.140 0.000 2.407 352 V HA -0.304 3.817 4.120 0.001 0.000 0.248 352 V C 2.482 178.659 176.094 0.138 0.000 1.055 352 V CA 2.060 64.436 62.300 0.127 0.000 1.049 352 V CB -0.477 31.281 31.823 -0.108 0.000 0.662 352 V HN 0.513 nan 8.190 nan 0.000 0.455 353 E N -0.580 119.684 120.200 0.106 0.000 2.106 353 E HA -0.222 4.128 4.350 0.001 0.000 0.192 353 E C 2.252 178.957 176.600 0.175 0.000 0.984 353 E CA 1.091 57.568 56.400 0.129 0.000 0.806 353 E CB -0.032 29.777 29.700 0.182 0.000 0.750 353 E HN 0.335 nan 8.360 nan 0.000 0.458 354 M N -0.066 119.658 119.600 0.206 0.000 2.213 354 M HA -0.119 4.362 4.480 0.001 0.000 0.263 354 M C 1.946 178.389 176.300 0.237 0.000 1.062 354 M CA 1.557 56.993 55.300 0.227 0.000 1.105 354 M CB -0.948 31.821 32.600 0.281 0.000 1.385 354 M HN 0.239 nan 8.290 nan 0.000 0.417 355 H N -0.385 118.767 119.070 0.136 0.000 2.486 355 H HA 0.045 4.602 4.556 0.001 0.000 0.287 355 H C 1.861 177.251 175.328 0.103 0.000 1.010 355 H CA 1.908 58.017 56.048 0.102 0.000 1.324 355 H CB 0.346 30.158 29.762 0.083 0.000 1.446 355 H HN 0.393 nan 8.280 nan 0.000 0.537 356 T N -4.138 110.431 114.554 0.026 0.000 3.037 356 T HA 0.242 4.593 4.350 0.001 0.000 0.252 356 T C 1.839 176.537 174.700 -0.003 0.000 1.073 356 T CA 0.703 62.773 62.100 -0.049 0.000 1.091 356 T CB 0.071 68.932 68.868 -0.011 0.000 0.935 356 T HN 0.472 nan 8.240 nan 0.000 0.488 357 G N 0.756 109.594 108.800 0.064 0.000 2.217 357 G HA2 -0.199 3.762 3.960 0.001 0.000 0.246 357 G HA3 -0.199 3.762 3.960 0.001 0.000 0.246 357 G C -0.177 174.843 174.900 0.199 0.000 0.990 357 G CA 0.158 45.342 45.100 0.139 0.000 0.627 357 G HN 0.677 nan 8.290 nan 0.000 0.522 358 E N 0.503 120.756 120.200 0.088 0.000 2.312 358 E HA 0.522 4.873 4.350 0.001 0.000 0.267 358 E C -2.804 173.776 176.600 -0.033 0.000 0.894 358 E CA -2.325 54.087 56.400 0.020 0.000 0.773 358 E CB 2.330 32.000 29.700 -0.051 0.000 1.241 358 E HN 0.040 nan 8.360 nan 0.000 0.432 359 P HA -0.063 nan 4.420 nan 0.000 0.267 359 P C 0.244 177.352 177.300 -0.320 0.000 1.209 359 P CA -0.080 62.895 63.100 -0.208 0.000 0.763 359 P CB 0.490 31.910 31.700 -0.466 0.000 0.816 360 L N 4.830 125.831 121.223 -0.369 0.000 2.012 360 L HA -0.016 4.325 4.340 0.001 0.000 0.210 360 L C 0.214 176.684 176.870 -0.667 0.000 1.073 360 L CA 2.021 56.492 54.840 -0.615 0.000 0.748 360 L CB -0.682 40.815 42.059 -0.937 0.000 0.891 360 L HN 0.177 nan 8.230 nan 0.000 0.431 361 F N -0.054 119.738 119.950 -0.263 0.000 2.434 361 F HA 0.372 4.900 4.527 0.001 0.000 0.367 361 F C 0.412 175.941 175.800 -0.450 0.000 1.093 361 F CA -0.919 56.933 58.000 -0.247 0.000 1.085 361 F CB 0.416 39.358 39.000 -0.096 0.000 1.322 361 F HN -0.045 nan 8.300 nan 0.000 0.452 362 S N 0.686 116.125 115.700 -0.435 0.000 3.681 362 S HA 0.528 4.999 4.470 0.001 0.000 0.203 362 S C 0.470 174.930 174.600 -0.233 0.000 1.408 362 S CA -0.696 56.950 58.200 -0.923 0.000 0.942 362 S CB 0.133 62.757 63.200 -0.961 0.000 1.437 362 S HN 0.701 nan 8.310 nan 0.000 0.482 363 G N 0.757 109.611 108.800 0.089 0.000 2.442 363 G HA2 0.491 4.452 3.960 0.001 0.000 0.249 363 G HA3 0.491 4.452 3.960 0.001 0.000 0.249 363 G C 0.839 175.888 174.900 0.247 0.000 1.263 363 G CA -0.425 44.769 45.100 0.157 0.000 0.846 363 G HN 0.778 nan 8.290 nan 0.000 0.555 364 A N 2.130 125.038 122.820 0.147 0.000 2.123 364 A HA 0.264 4.584 4.320 0.001 0.000 0.214 364 A C 1.071 178.715 177.584 0.100 0.000 1.152 364 A CA 1.074 53.187 52.037 0.127 0.000 0.728 364 A CB -0.338 18.714 19.000 0.087 0.000 0.814 364 A HN 0.935 nan 8.150 nan 0.000 0.464 365 N N -3.182 115.583 118.700 0.107 0.000 3.020 365 N HA 0.197 4.938 4.740 0.001 0.000 0.248 365 N C -0.082 175.494 175.510 0.111 0.000 1.480 365 N CA -0.385 52.719 53.050 0.091 0.000 0.874 365 N CB 0.194 38.730 38.487 0.082 0.000 1.433 365 N HN -0.073 nan 8.380 nan 0.000 0.530 366 E N -0.500 119.773 120.200 0.121 0.000 2.110 366 E HA -0.130 4.220 4.350 0.001 0.000 0.193 366 E C 1.219 177.965 176.600 0.244 0.000 0.988 366 E CA 1.481 57.979 56.400 0.164 0.000 0.804 366 E CB -0.098 29.730 29.700 0.212 0.000 0.745 366 E HN 0.390 nan 8.360 nan 0.000 0.458 367 V N 1.528 121.616 119.914 0.290 0.000 2.307 367 V HA -0.250 3.871 4.120 0.001 0.000 0.245 367 V C 2.124 178.336 176.094 0.197 0.000 1.045 367 V CA 2.129 64.627 62.300 0.329 0.000 1.024 367 V CB -0.498 31.432 31.823 0.178 0.000 0.651 367 V HN 0.241 nan 8.190 nan 0.000 0.449 368 D N -0.446 120.069 120.400 0.191 0.000 2.149 368 D HA -0.242 4.398 4.640 0.001 0.000 0.198 368 D C 2.140 178.516 176.300 0.126 0.000 0.990 368 D CA 1.586 55.724 54.000 0.229 0.000 0.839 368 D CB -0.077 40.828 40.800 0.175 0.000 0.948 368 D HN 0.420 nan 8.370 nan 0.000 0.460 369 Q N -0.547 119.297 119.800 0.074 0.000 2.050 369 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 369 Q C 2.007 177.947 176.000 -0.100 0.000 0.980 369 Q CA 1.622 57.434 55.803 0.014 0.000 0.840 369 Q CB -0.481 28.277 28.738 0.033 0.000 0.898 369 Q HN 0.351 nan 8.270 nan 0.000 0.424 370 M N 0.180 119.653 119.600 -0.210 0.000 2.175 370 M HA -0.095 4.385 4.480 0.001 0.000 0.264 370 M C 1.440 177.646 176.300 -0.156 0.000 1.063 370 M CA 1.618 56.699 55.300 -0.366 0.000 1.119 370 M CB -0.478 31.561 32.600 -0.935 0.000 1.377 370 M HN 0.248 nan 8.290 nan 0.000 0.415 371 N N 0.203 118.893 118.700 -0.017 0.000 2.120 371 N HA -0.167 4.573 4.740 0.001 0.000 0.188 371 N C 1.606 177.194 175.510 0.130 0.000 1.024 371 N CA 1.462 54.601 53.050 0.149 0.000 0.852 371 N CB -0.172 38.595 38.487 0.467 0.000 1.003 371 N HN 0.495 nan 8.380 nan 0.000 0.424 372 K N 0.588 121.017 120.400 0.048 0.000 2.148 372 K HA 0.013 4.334 4.320 0.001 0.000 0.204 372 K C 2.052 178.664 176.600 0.019 0.000 1.050 372 K CA 0.594 56.905 56.287 0.040 0.000 0.942 372 K CB 0.031 32.559 32.500 0.045 0.000 0.724 372 K HN 0.177 nan 8.250 nan 0.000 0.446 373 I N 0.369 120.793 120.570 -0.244 0.000 2.353 373 I HA -0.235 3.936 4.170 0.001 0.000 0.248 373 I C 2.055 178.145 176.117 -0.045 0.000 1.119 373 I CA 0.823 61.794 61.300 -0.549 0.000 1.417 373 I CB -0.075 37.620 38.000 -0.510 0.000 1.078 373 I HN -0.086 nan 8.210 nan 0.000 0.421 374 V N 0.676 120.639 119.914 0.082 0.000 2.358 374 V HA -0.256 3.864 4.120 0.001 0.000 0.246 374 V C 2.304 178.502 176.094 0.174 0.000 1.047 374 V CA 1.755 64.174 62.300 0.199 0.000 1.035 374 V CB -0.655 31.298 31.823 0.216 0.000 0.658 374 V HN 0.430 nan 8.190 nan 0.000 0.452 375 E N -0.191 120.099 120.200 0.150 0.000 2.130 375 E HA -0.205 4.145 4.350 0.001 0.000 0.196 375 E C 2.143 178.824 176.600 0.134 0.000 0.998 375 E CA 1.712 58.194 56.400 0.136 0.000 0.806 375 E CB -0.131 29.637 29.700 0.113 0.000 0.738 375 E HN 0.510 nan 8.360 nan 0.000 0.459 376 V N 0.315 120.332 119.914 0.170 0.000 2.575 376 V HA -0.076 4.045 4.120 0.001 0.000 0.242 376 V C 1.873 178.044 176.094 0.128 0.000 1.045 376 V CA 0.946 63.344 62.300 0.164 0.000 1.065 376 V CB 0.023 32.014 31.823 0.280 0.000 0.717 376 V HN 0.198 nan 8.190 nan 0.000 0.467 377 L N -0.377 120.928 121.223 0.138 0.000 2.664 377 L HA 0.556 4.897 4.340 0.001 0.000 0.233 377 L C 1.143 178.172 176.870 0.266 0.000 1.113 377 L CA 0.622 55.531 54.840 0.115 0.000 0.896 377 L CB 0.005 41.976 42.059 -0.147 0.000 1.163 377 L HN 0.507 nan 8.230 nan 0.000 0.497 378 G N 0.867 109.816 108.800 0.248 0.000 2.660 378 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 378 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 378 G C -0.437 174.583 174.900 0.200 0.000 1.345 378 G CA -0.874 44.351 45.100 0.208 0.000 0.877 378 G HN -0.101 nan 8.290 nan 0.000 0.549 379 I N 2.143 122.751 120.570 0.064 0.000 2.529 379 I HA 0.281 4.452 4.170 0.001 0.000 0.284 379 I C -1.531 174.366 176.117 -0.367 0.000 1.082 379 I CA -1.471 59.754 61.300 -0.124 0.000 1.406 379 I CB 0.626 38.563 38.000 -0.104 0.000 1.405 379 I HN 0.245 nan 8.210 nan 0.000 0.548 380 P HA 0.209 nan 4.420 nan 0.000 0.272 380 P C -2.481 174.452 177.300 -0.612 0.000 1.223 380 P CA -1.047 61.407 63.100 -1.076 0.000 0.784 380 P CB -0.292 30.651 31.700 -1.261 0.000 0.923 381 P HA -0.074 nan 4.420 nan 0.000 0.265 381 P C 0.503 177.591 177.300 -0.353 0.000 1.187 381 P CA 0.489 63.425 63.100 -0.273 0.000 0.766 381 P CB 0.279 31.842 31.700 -0.229 0.000 0.820 382 A N 3.771 126.508 122.820 -0.137 0.000 1.972 382 A HA -0.230 4.091 4.320 0.001 0.000 0.219 382 A C 1.970 179.525 177.584 -0.050 0.000 1.169 382 A CA 1.639 53.653 52.037 -0.038 0.000 0.635 382 A CB -1.518 17.594 19.000 0.186 0.000 0.810 382 A HN 0.812 nan 8.150 nan 0.000 0.446 383 H N -0.751 118.299 119.070 -0.034 0.000 2.387 383 H HA -0.057 4.500 4.556 0.001 0.000 0.299 383 H C 1.922 177.209 175.328 -0.068 0.000 1.090 383 H CA 1.584 57.618 56.048 -0.022 0.000 1.332 383 H CB -0.489 29.266 29.762 -0.012 0.000 1.386 383 H HN 0.482 nan 8.280 nan 0.000 0.516 384 I N 0.941 121.072 120.570 -0.731 0.000 2.233 384 I HA -0.212 3.959 4.170 0.001 0.000 0.243 384 I C 2.718 178.599 176.117 -0.393 0.000 1.093 384 I CA 0.672 61.663 61.300 -0.515 0.000 1.380 384 I CB -0.120 37.528 38.000 -0.588 0.000 1.067 384 I HN 0.161 nan 8.210 nan 0.000 0.413 385 L N 0.315 121.200 121.223 -0.564 0.000 2.265 385 L HA -0.219 4.121 4.340 0.001 0.000 0.215 385 L C 1.778 178.323 176.870 -0.542 0.000 1.117 385 L CA 0.943 55.307 54.840 -0.793 0.000 0.782 385 L CB -0.614 40.529 42.059 -1.527 0.000 0.914 385 L HN 0.292 nan 8.230 nan 0.000 0.441 386 D N -0.147 120.158 120.400 -0.158 0.000 2.269 386 D HA -0.138 4.502 4.640 0.001 0.000 0.208 386 D C 1.806 178.148 176.300 0.070 0.000 0.963 386 D CA 1.021 55.109 54.000 0.147 0.000 0.864 386 D CB 0.130 41.049 40.800 0.198 0.000 0.936 386 D HN 0.497 nan 8.370 nan 0.000 0.505 387 Q N -0.334 119.454 119.800 -0.020 0.000 2.247 387 Q HA 0.319 4.660 4.340 0.001 0.000 0.211 387 Q C 0.256 176.237 176.000 -0.031 0.000 0.861 387 Q CA -0.190 55.611 55.803 -0.004 0.000 0.949 387 Q CB 1.152 29.891 28.738 0.002 0.000 1.115 387 Q HN 0.002 nan 8.270 nan 0.000 0.507 388 A N 2.343 125.112 122.820 -0.086 0.000 2.457 388 A HA 0.239 4.560 4.320 0.001 0.000 0.298 388 A C -1.778 175.793 177.584 -0.020 0.000 1.288 388 A CA -1.191 50.801 52.037 -0.075 0.000 0.956 388 A CB 0.137 19.050 19.000 -0.145 0.000 1.135 388 A HN 0.007 nan 8.150 nan 0.000 0.535 389 P HA -0.176 nan 4.420 nan 0.000 0.217 389 P C 0.714 178.024 177.300 0.018 0.000 1.148 389 P CA 1.502 64.613 63.100 0.018 0.000 0.834 389 P CB 0.186 31.896 31.700 0.018 0.000 0.783 390 K N -1.698 118.716 120.400 0.024 0.000 2.399 390 K HA 0.350 4.671 4.320 0.001 0.000 0.204 390 K C 1.664 178.266 176.600 0.004 0.000 1.023 390 K CA 0.126 56.411 56.287 -0.002 0.000 1.127 390 K CB 0.194 32.706 32.500 0.020 0.000 0.856 390 K HN -0.028 nan 8.250 nan 0.000 0.514 391 A N 2.182 125.028 122.820 0.043 0.000 1.903 391 A HA -0.231 4.090 4.320 0.001 0.000 0.219 391 A C 1.929 179.597 177.584 0.140 0.000 1.191 391 A CA 1.459 53.538 52.037 0.070 0.000 0.638 391 A CB -0.389 18.466 19.000 -0.242 0.000 0.823 391 A HN 0.293 nan 8.150 nan 0.000 0.451 392 R N -0.669 119.901 120.500 0.118 0.000 2.369 392 R HA -0.029 4.312 4.340 0.001 0.000 0.200 392 R C 1.856 178.101 176.300 -0.092 0.000 1.046 392 R CA 0.991 57.165 56.100 0.124 0.000 1.057 392 R CB -0.178 30.204 30.300 0.137 0.000 0.888 392 R HN 0.649 nan 8.270 nan 0.000 0.474 393 K N 0.028 120.226 120.400 -0.336 0.000 2.243 393 K HA -0.031 4.290 4.320 0.001 0.000 0.201 393 K C 0.549 176.639 176.600 -0.851 0.000 1.051 393 K CA 0.977 56.854 56.287 -0.684 0.000 0.970 393 K CB 0.336 32.184 32.500 -1.087 0.000 0.755 393 K HN 0.060 nan 8.250 nan 0.000 0.465 394 F N -1.238 118.569 119.950 -0.239 0.000 2.667 394 F HA 0.316 4.843 4.527 0.001 0.000 0.288 394 F C 0.297 175.678 175.800 -0.700 0.000 1.086 394 F CA -0.691 56.966 58.000 -0.572 0.000 1.297 394 F CB 0.290 38.719 39.000 -0.952 0.000 1.059 394 F HN -0.227 nan 8.300 nan 0.000 0.624 395 F N 0.732 120.799 119.950 0.195 0.000 2.594 395 F HA 0.528 5.056 4.527 0.001 0.000 0.335 395 F C -0.201 175.802 175.800 0.338 0.000 1.058 395 F CA -1.568 56.581 58.000 0.248 0.000 0.981 395 F CB 1.163 40.310 39.000 0.244 0.000 1.289 395 F HN -0.161 nan 8.300 nan 0.000 0.490 396 E N 0.168 120.697 120.200 0.548 0.000 2.272 396 E HA 0.387 4.737 4.350 0.001 0.000 0.269 396 E C -1.573 175.064 176.600 0.061 0.000 0.877 396 E CA -1.203 55.362 56.400 0.276 0.000 0.755 396 E CB 2.458 32.229 29.700 0.118 0.000 1.192 396 E HN 0.502 nan 8.360 nan 0.000 0.422 397 K N 4.367 124.541 120.400 -0.376 0.000 2.262 397 K HA 0.265 4.586 4.320 0.001 0.000 0.282 397 K C -0.274 176.092 176.600 -0.390 0.000 1.066 397 K CA -0.493 55.305 56.287 -0.816 0.000 0.901 397 K CB 0.633 32.362 32.500 -1.286 0.000 1.089 397 K HN 0.537 nan 8.250 nan 0.000 0.476 398 L N 6.017 127.066 121.223 -0.289 0.000 2.472 398 L HA 0.139 4.480 4.340 0.001 0.000 0.260 398 L C -0.921 175.847 176.870 -0.171 0.000 1.209 398 L CA -1.568 53.172 54.840 -0.166 0.000 0.817 398 L CB 0.404 42.400 42.059 -0.104 0.000 1.106 398 L HN 0.627 nan 8.230 nan 0.000 0.479 399 P HA -0.205 nan 4.420 nan 0.000 0.218 399 P C 0.457 177.700 177.300 -0.095 0.000 1.146 399 P CA 1.523 64.565 63.100 -0.097 0.000 0.813 399 P CB -0.135 31.525 31.700 -0.066 0.000 0.778 400 D N -2.392 117.952 120.400 -0.094 0.000 2.328 400 D HA 0.218 4.858 4.640 0.001 0.000 0.226 400 D C 1.411 177.652 176.300 -0.099 0.000 1.066 400 D CA 0.417 54.370 54.000 -0.078 0.000 0.861 400 D CB -0.586 40.181 40.800 -0.055 0.000 0.912 400 D HN 0.218 nan 8.370 nan 0.000 0.521 401 G N 0.090 108.794 108.800 -0.160 0.000 2.199 401 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 401 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 401 G C 0.587 175.336 174.900 -0.251 0.000 0.982 401 G CA 0.552 45.529 45.100 -0.204 0.000 0.632 401 G HN 0.780 nan 8.290 nan 0.000 0.529 402 T N -2.158 112.281 114.554 -0.191 0.000 2.874 402 T HA 0.585 4.936 4.350 0.001 0.000 0.281 402 T C -0.071 174.515 174.700 -0.189 0.000 0.994 402 T CA -0.396 61.641 62.100 -0.105 0.000 1.015 402 T CB 1.591 70.447 68.868 -0.020 0.000 1.028 402 T HN 0.407 nan 8.240 nan 0.000 0.523 403 W N 1.001 122.264 121.300 -0.062 0.000 2.551 403 W HA 0.641 5.301 4.660 0.001 0.000 0.330 403 W C 0.213 176.718 176.519 -0.022 0.000 1.063 403 W CA -0.592 56.716 57.345 -0.061 0.000 1.222 403 W CB 1.453 30.804 29.460 -0.182 0.000 1.349 403 W HN 0.649 nan 8.180 nan 0.000 0.536 404 N N 1.570 120.477 118.700 0.346 0.000 2.525 404 N HA 0.431 5.172 4.740 0.001 0.000 0.270 404 N C -0.017 175.744 175.510 0.418 0.000 1.321 404 N CA -0.749 52.473 53.050 0.288 0.000 0.797 404 N CB 1.509 40.091 38.487 0.158 0.000 1.529 404 N HN 0.127 nan 8.380 nan 0.000 0.491 405 L N 0.499 121.923 121.223 0.335 0.000 2.082 405 L HA 0.045 4.386 4.340 0.001 0.000 0.169 405 L C 0.872 177.812 176.870 0.117 0.000 0.883 405 L CA 0.775 55.752 54.840 0.228 0.000 1.006 405 L CB -0.198 41.927 42.059 0.110 0.000 1.155 405 L HN 0.697 nan 8.230 nan 0.000 0.518 415 Y N 1.441 121.752 120.300 0.018 0.000 2.780 415 Y HA 0.496 5.046 4.550 0.001 0.000 0.449 415 Y C 0.450 176.366 175.900 0.026 0.000 1.395 415 Y CA 0.153 58.266 58.100 0.022 0.000 1.864 415 Y CB 0.213 38.688 38.460 0.025 0.000 1.728 415 Y HN -0.169 nan 8.280 nan 0.000 0.686 416 K N -0.530 120.005 120.400 0.226 0.000 2.527 416 K HA 0.343 4.664 4.320 0.001 0.000 0.260 416 K C -3.019 173.654 176.600 0.121 0.000 0.937 416 K CA -2.073 54.290 56.287 0.128 0.000 0.826 416 K CB 1.740 34.288 32.500 0.079 0.000 1.359 416 K HN 0.086 nan 8.250 nan 0.000 0.434 417 P HA -0.030 nan 4.420 nan 0.000 0.255 417 P C -2.520 174.836 177.300 0.093 0.000 1.161 417 P CA -0.503 62.647 63.100 0.083 0.000 0.768 417 P CB -0.355 31.383 31.700 0.063 0.000 0.746 418 P HA -0.118 nan 4.420 nan 0.000 0.259 418 P C 1.161 178.521 177.300 0.101 0.000 1.155 418 P CA 1.885 65.056 63.100 0.118 0.000 0.759 418 P CB 0.020 31.793 31.700 0.121 0.000 0.753 419 G N 2.555 111.421 108.800 0.110 0.000 2.189 419 G HA2 -0.336 3.625 3.960 0.001 0.000 0.267 419 G HA3 -0.336 3.625 3.960 0.001 0.000 0.267 419 G C 0.982 175.923 174.900 0.069 0.000 0.975 419 G CA 0.820 45.975 45.100 0.093 0.000 0.644 419 G HN 0.614 nan 8.290 nan 0.000 0.537 420 T N -2.542 112.053 114.554 0.067 0.000 3.067 420 T HA 0.198 4.549 4.350 0.001 0.000 0.257 420 T C 1.340 176.067 174.700 0.044 0.000 1.105 420 T CA 1.010 63.140 62.100 0.050 0.000 1.104 420 T CB 0.163 69.059 68.868 0.048 0.000 0.925 420 T HN 0.471 nan 8.240 nan 0.000 0.498 421 R N 2.058 122.589 120.500 0.052 0.000 3.701 421 R HA 0.161 4.502 4.340 0.001 0.000 0.210 421 R C -0.507 175.814 176.300 0.035 0.000 1.598 421 R CA -0.531 55.592 56.100 0.038 0.000 1.427 421 R CB -0.061 30.264 30.300 0.042 0.000 1.339 421 R HN 0.052 nan 8.270 nan 0.000 0.720 422 K N 2.651 123.071 120.400 0.034 0.000 2.484 422 K HA -0.100 4.220 4.320 0.001 0.000 0.280 422 K C 1.139 177.753 176.600 0.024 0.000 1.013 422 K CA 0.026 56.336 56.287 0.037 0.000 1.029 422 K CB 0.776 33.307 32.500 0.052 0.000 0.902 422 K HN 0.383 nan 8.250 nan 0.000 0.481 423 L N 3.590 124.817 121.223 0.007 0.000 2.131 423 L HA -0.198 4.143 4.340 0.001 0.000 0.210 423 L C 2.206 179.063 176.870 -0.021 0.000 1.092 423 L CA 1.879 56.693 54.840 -0.043 0.000 0.759 423 L CB -0.697 41.311 42.059 -0.085 0.000 0.903 423 L HN 0.767 nan 8.230 nan 0.000 0.435 424 H N -0.385 118.644 119.070 -0.068 0.000 2.390 424 H HA -0.170 4.387 4.556 0.001 0.000 0.298 424 H C 1.911 177.193 175.328 -0.075 0.000 1.106 424 H CA 2.545 58.555 56.048 -0.064 0.000 1.297 424 H CB -0.015 29.720 29.762 -0.044 0.000 1.375 424 H HN 0.578 nan 8.280 nan 0.000 0.509 425 N N -0.954 117.755 118.700 0.016 0.000 2.395 425 N HA 0.048 4.789 4.740 0.001 0.000 0.175 425 N C 1.613 177.076 175.510 -0.079 0.000 1.029 425 N CA 0.708 53.735 53.050 -0.039 0.000 0.897 425 N CB 0.361 38.857 38.487 0.016 0.000 0.991 425 N HN 0.278 nan 8.380 nan 0.000 0.441 426 I N 1.103 121.631 120.570 -0.070 0.000 2.315 426 I HA -0.207 3.963 4.170 0.001 0.000 0.248 426 I C 1.666 177.735 176.117 -0.080 0.000 1.117 426 I CA 1.134 62.386 61.300 -0.079 0.000 1.404 426 I CB -0.103 37.840 38.000 -0.094 0.000 1.071 426 I HN 0.169 nan 8.210 nan 0.000 0.419 427 L N 0.357 121.522 121.223 -0.097 0.000 2.418 427 L HA 0.128 4.469 4.340 0.001 0.000 0.218 427 L C 1.454 178.153 176.870 -0.284 0.000 1.125 427 L CA 0.543 55.336 54.840 -0.079 0.000 0.835 427 L CB -0.620 41.423 42.059 -0.027 0.000 0.953 427 L HN 0.476 nan 8.230 nan 0.000 0.454 428 G N 0.226 108.846 108.800 -0.299 0.000 2.246 428 G HA2 -0.251 3.709 3.960 0.001 0.000 0.273 428 G HA3 -0.251 3.709 3.960 0.001 0.000 0.273 428 G C 0.793 175.360 174.900 -0.555 0.000 1.055 428 G CA 0.327 45.225 45.100 -0.337 0.000 0.851 428 G HN 0.107 nan 8.290 nan 0.000 0.500 429 V N -0.330 119.191 119.914 -0.654 0.000 2.278 429 V HA -0.232 3.889 4.120 0.001 0.000 0.251 429 V C 2.216 178.106 176.094 -0.340 0.000 1.062 429 V CA 2.806 64.722 62.300 -0.640 0.000 1.038 429 V CB -0.277 31.101 31.823 -0.742 0.000 0.646 429 V HN 0.706 nan 8.190 nan 0.000 0.447 430 E N -0.787 119.262 120.200 -0.251 0.000 2.501 430 E HA 0.077 4.428 4.350 0.001 0.000 0.200 430 E C 0.953 177.521 176.600 -0.054 0.000 1.016 430 E CA 0.615 56.975 56.400 -0.067 0.000 0.921 430 E CB 0.316 30.037 29.700 0.035 0.000 1.034 430 E HN 0.772 nan 8.360 nan 0.000 0.468 431 T N -2.736 111.753 114.554 -0.108 0.000 3.296 431 T HA 0.365 4.716 4.350 0.001 0.000 0.285 431 T C 1.081 175.747 174.700 -0.057 0.000 1.014 431 T CA -0.057 62.003 62.100 -0.067 0.000 0.920 431 T CB 0.696 69.522 68.868 -0.069 0.000 1.143 431 T HN 0.131 nan 8.240 nan 0.000 0.522 432 G N 0.562 109.341 108.800 -0.035 0.000 2.225 432 G HA2 0.285 4.245 3.960 0.001 0.000 0.264 432 G HA3 0.285 4.245 3.960 0.001 0.000 0.264 432 G C 0.844 175.774 174.900 0.050 0.000 1.060 432 G CA 0.053 45.178 45.100 0.042 0.000 0.833 432 G HN 1.871 nan 8.290 nan 0.000 0.498 433 G N -1.087 107.646 108.800 -0.111 0.000 2.741 433 G HA2 0.095 4.056 3.960 0.001 0.000 0.222 433 G HA3 0.095 4.056 3.960 0.001 0.000 0.222 433 G C -1.883 172.968 174.900 -0.082 0.000 1.364 433 G CA -0.043 45.009 45.100 -0.079 0.000 0.866 433 G HN 0.953 nan 8.290 nan 0.000 0.555 434 P HA 0.348 nan 4.420 nan 0.000 0.261 434 P C 0.965 178.225 177.300 -0.068 0.000 1.203 434 P CA 2.003 65.051 63.100 -0.087 0.000 0.767 434 P CB 0.414 32.031 31.700 -0.138 0.000 0.785 435 G N 3.703 112.467 108.800 -0.059 0.000 2.187 435 G HA2 -0.228 3.733 3.960 0.001 0.000 0.261 435 G HA3 -0.228 3.733 3.960 0.001 0.000 0.261 435 G C 1.030 175.907 174.900 -0.038 0.000 1.000 435 G CA 0.631 45.704 45.100 -0.045 0.000 0.718 435 G HN 0.978 nan 8.290 nan 0.000 0.519 436 G N -0.769 108.007 108.800 -0.039 0.000 2.205 436 G HA2 -0.414 3.547 3.960 0.001 0.000 0.269 436 G HA3 -0.414 3.547 3.960 0.001 0.000 0.269 436 G C 1.105 175.994 174.900 -0.018 0.000 0.977 436 G CA 1.390 46.475 45.100 -0.026 0.000 0.652 436 G HN 0.997 nan 8.290 nan 0.000 0.539 437 R N -0.566 119.918 120.500 -0.026 0.000 2.357 437 R HA 0.075 4.416 4.340 0.001 0.000 0.202 437 R C 1.856 178.131 176.300 -0.042 0.000 1.047 437 R CA 0.562 56.641 56.100 -0.036 0.000 1.034 437 R CB -0.045 30.227 30.300 -0.046 0.000 0.875 437 R HN 0.197 nan 8.270 nan 0.000 0.473 438 R N -0.127 120.368 120.500 -0.009 0.000 2.437 438 R HA 0.235 4.576 4.340 0.001 0.000 0.257 438 R C 0.030 176.320 176.300 -0.018 0.000 0.927 438 R CA -0.099 55.976 56.100 -0.042 0.000 1.078 438 R CB 0.626 31.009 30.300 0.138 0.000 1.161 438 R HN 0.013 nan 8.270 nan 0.000 0.529 439 A N 0.810 123.636 122.820 0.010 0.000 2.553 439 A HA 0.359 4.680 4.320 0.001 0.000 0.258 439 A C 1.283 178.864 177.584 -0.006 0.000 1.069 439 A CA 1.282 53.331 52.037 0.020 0.000 0.767 439 A CB -0.409 18.595 19.000 0.008 0.000 0.997 439 A HN 0.567 nan 8.150 nan 0.000 0.512 440 G N 1.759 110.567 108.800 0.013 0.000 2.217 440 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 440 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 440 G C 0.099 174.980 174.900 -0.030 0.000 0.990 440 G CA 0.335 45.432 45.100 -0.005 0.000 0.627 440 G HN 0.848 nan 8.290 nan 0.000 0.522 441 E N 1.357 121.504 120.200 -0.088 0.000 2.360 441 E HA 0.369 4.720 4.350 0.001 0.000 0.269 441 E C 0.776 177.369 176.600 -0.012 0.000 1.022 441 E CA 0.412 56.722 56.400 -0.150 0.000 0.887 441 E CB 1.077 30.478 29.700 -0.498 0.000 0.990 441 E HN 0.355 nan 8.360 nan 0.000 0.426 442 S N 2.031 117.736 115.700 0.008 0.000 2.552 442 S HA 0.172 4.643 4.470 0.001 0.000 0.289 442 S C 1.050 175.727 174.600 0.128 0.000 1.304 442 S CA 0.602 58.828 58.200 0.043 0.000 1.063 442 S CB 0.157 63.363 63.200 0.009 0.000 0.848 442 S HN 0.806 nan 8.310 nan 0.000 0.499 443 G N 3.917 112.753 108.800 0.061 0.000 2.143 443 G HA2 -0.210 3.750 3.960 0.001 0.000 0.248 443 G HA3 -0.210 3.750 3.960 0.001 0.000 0.248 443 G C -0.045 174.759 174.900 -0.160 0.000 0.991 443 G CA 0.656 45.735 45.100 -0.035 0.000 0.689 443 G HN 0.953 nan 8.290 nan 0.000 0.522 444 H N 0.205 119.182 119.070 -0.155 0.000 2.562 444 H HA 0.396 4.953 4.556 0.001 0.000 0.249 444 H C 1.153 176.460 175.328 -0.035 0.000 1.195 444 H CA 0.264 56.174 56.048 -0.230 0.000 0.938 444 H CB 0.124 29.845 29.762 -0.068 0.000 1.891 444 H HN 0.515 nan 8.280 nan 0.000 0.595 445 T N -2.870 111.711 114.554 0.045 0.000 2.828 445 T HA 0.094 4.444 4.350 0.001 0.000 0.290 445 T C 1.723 176.524 174.700 0.167 0.000 1.019 445 T CA -0.494 61.667 62.100 0.102 0.000 1.031 445 T CB 1.063 69.961 68.868 0.051 0.000 1.001 445 T HN 0.013 nan 8.240 nan 0.000 0.531 446 V N 1.890 121.905 119.914 0.168 0.000 2.490 446 V HA -0.121 4.000 4.120 0.001 0.000 0.250 446 V C 3.033 179.216 176.094 0.148 0.000 1.061 446 V CA 2.226 64.632 62.300 0.177 0.000 1.064 446 V CB -1.671 30.220 31.823 0.114 0.000 0.670 446 V HN 1.070 nan 8.190 nan 0.000 0.461 447 A N -0.184 122.695 122.820 0.098 0.000 1.877 447 A HA -0.236 4.085 4.320 0.001 0.000 0.216 447 A C 2.064 179.693 177.584 0.076 0.000 1.186 447 A CA 1.890 53.972 52.037 0.076 0.000 0.620 447 A CB -0.593 18.436 19.000 0.048 0.000 0.822 447 A HN 0.534 nan 8.150 nan 0.000 0.443 448 D N -1.206 119.214 120.400 0.035 0.000 2.104 448 D HA -0.174 4.467 4.640 0.001 0.000 0.194 448 D C 1.689 177.991 176.300 0.004 0.000 0.994 448 D CA 1.511 55.499 54.000 -0.020 0.000 0.830 448 D CB -0.390 40.306 40.800 -0.173 0.000 0.959 448 D HN 0.550 nan 8.370 nan 0.000 0.452 449 Y N 0.932 121.242 120.300 0.016 0.000 2.333 449 Y HA -0.050 4.501 4.550 0.001 0.000 0.290 449 Y C 2.457 178.372 175.900 0.025 0.000 1.144 449 Y CA 0.442 58.552 58.100 0.016 0.000 1.228 449 Y CB -0.365 38.091 38.460 -0.007 0.000 0.985 449 Y HN -0.034 nan 8.280 nan 0.000 0.542 450 L N -0.543 120.792 121.223 0.187 0.000 2.109 450 L HA -0.202 4.139 4.340 0.001 0.000 0.207 450 L C 2.174 179.101 176.870 0.095 0.000 1.086 450 L CA 1.281 56.197 54.840 0.127 0.000 0.760 450 L CB -0.342 41.786 42.059 0.116 0.000 0.910 450 L HN 0.127 nan 8.230 nan 0.000 0.437 451 K N -0.670 119.803 120.400 0.122 0.000 2.097 451 K HA -0.183 4.138 4.320 0.001 0.000 0.205 451 K C 2.042 178.652 176.600 0.017 0.000 1.050 451 K CA 1.260 57.654 56.287 0.179 0.000 0.938 451 K CB -0.213 32.445 32.500 0.263 0.000 0.718 451 K HN 0.089 nan 8.250 nan 0.000 0.442 452 F N 2.663 122.393 119.950 -0.366 0.000 2.186 452 F HA -0.104 4.424 4.527 0.001 0.000 0.299 452 F C 2.203 177.710 175.800 -0.488 0.000 1.090 452 F CA 1.315 58.792 58.000 -0.870 0.000 1.307 452 F CB -0.072 38.442 39.000 -0.810 0.000 1.019 452 F HN -0.174 nan 8.300 nan 0.000 0.489 453 K N 0.087 120.311 120.400 -0.293 0.000 2.057 453 K HA -0.236 4.085 4.320 0.001 0.000 0.207 453 K C 1.935 178.379 176.600 -0.260 0.000 1.049 453 K CA 1.934 58.039 56.287 -0.303 0.000 0.931 453 K CB -0.498 31.952 32.500 -0.085 0.000 0.714 453 K HN 0.302 nan 8.250 nan 0.000 0.440 454 D N 0.357 120.682 120.400 -0.126 0.000 2.097 454 D HA -0.197 4.443 4.640 0.001 0.000 0.195 454 D C 1.942 178.191 176.300 -0.085 0.000 0.989 454 D CA 0.951 54.934 54.000 -0.028 0.000 0.827 454 D CB -0.017 40.855 40.800 0.120 0.000 0.966 454 D HN 0.163 nan 8.370 nan 0.000 0.456 455 L N 0.286 121.334 121.223 -0.291 0.000 2.046 455 L HA -0.109 4.232 4.340 0.001 0.000 0.208 455 L C 1.998 178.632 176.870 -0.392 0.000 1.077 455 L CA 1.436 55.964 54.840 -0.521 0.000 0.747 455 L CB -0.537 40.911 42.059 -1.018 0.000 0.896 455 L HN 0.164 nan 8.230 nan 0.000 0.432 456 I N -0.571 119.675 120.570 -0.540 0.000 2.286 456 I HA -0.283 3.888 4.170 0.001 0.000 0.248 456 I C 2.518 178.449 176.117 -0.310 0.000 1.115 456 I CA 1.379 62.387 61.300 -0.487 0.000 1.392 456 I CB -1.155 36.435 38.000 -0.683 0.000 1.065 456 I HN 0.321 nan 8.210 nan 0.000 0.418 457 L N -0.056 121.020 121.223 -0.245 0.000 2.201 457 L HA -0.126 4.214 4.340 0.001 0.000 0.212 457 L C 2.573 179.394 176.870 -0.081 0.000 1.105 457 L CA 0.731 55.483 54.840 -0.145 0.000 0.775 457 L CB -0.448 41.553 42.059 -0.097 0.000 0.913 457 L HN 0.165 nan 8.230 nan 0.000 0.440 458 R N -0.364 120.097 120.500 -0.066 0.000 2.193 458 R HA 0.027 4.368 4.340 0.001 0.000 0.213 458 R C 1.931 178.241 176.300 0.016 0.000 1.055 458 R CA 0.921 57.023 56.100 0.003 0.000 0.995 458 R CB -0.204 30.122 30.300 0.043 0.000 0.893 458 R HN 0.444 nan 8.270 nan 0.000 0.459 459 M N -0.226 119.348 119.600 -0.044 0.000 2.435 459 M HA 0.081 4.562 4.480 0.001 0.000 0.265 459 M C 1.272 177.563 176.300 -0.015 0.000 1.104 459 M CA 0.827 56.118 55.300 -0.015 0.000 1.140 459 M CB 0.245 32.797 32.600 -0.080 0.000 1.372 459 M HN -0.079 nan 8.290 nan 0.000 0.456 460 L N 0.487 121.636 121.223 -0.123 0.000 2.783 460 L HA 0.128 4.468 4.340 0.001 0.000 0.236 460 L C 0.221 177.151 176.870 0.101 0.000 1.225 460 L CA -0.414 54.305 54.840 -0.201 0.000 1.026 460 L CB -0.562 41.237 42.059 -0.432 0.000 1.314 460 L HN 0.092 nan 8.230 nan 0.000 0.489 461 D N -0.327 120.164 120.400 0.152 0.000 2.450 461 D HA -0.116 4.525 4.640 0.001 0.000 0.247 461 D C 0.897 177.335 176.300 0.230 0.000 1.162 461 D CA 0.264 54.354 54.000 0.151 0.000 0.879 461 D CB 0.836 41.722 40.800 0.144 0.000 1.163 461 D HN 0.058 nan 8.370 nan 0.000 0.472 462 Y N 1.629 122.033 120.300 0.172 0.000 2.207 462 Y HA -0.153 4.397 4.550 0.001 0.000 0.287 462 Y C 1.304 177.202 175.900 -0.003 0.000 1.156 462 Y CA 0.974 59.104 58.100 0.051 0.000 1.182 462 Y CB -0.077 38.368 38.460 -0.026 0.000 0.979 462 Y HN 0.407 nan 8.280 nan 0.000 0.521 463 D N 1.056 121.583 120.400 0.213 0.000 2.336 463 D HA 0.042 4.682 4.640 0.001 0.000 0.249 463 D C -1.801 174.582 176.300 0.137 0.000 1.213 463 D CA -1.931 52.157 54.000 0.148 0.000 0.870 463 D CB 1.332 42.240 40.800 0.180 0.000 1.076 463 D HN 0.089 nan 8.370 nan 0.000 0.483 464 P HA -0.114 nan 4.420 nan 0.000 0.225 464 P C 0.928 178.297 177.300 0.114 0.000 1.148 464 P CA 0.620 63.787 63.100 0.112 0.000 0.779 464 P CB 0.648 32.400 31.700 0.086 0.000 0.780 465 K N 0.039 120.504 120.400 0.109 0.000 2.228 465 K HA -0.017 4.304 4.320 0.001 0.000 0.202 465 K C 1.786 178.448 176.600 0.104 0.000 1.051 465 K CA 1.565 57.912 56.287 0.099 0.000 0.960 465 K CB -0.835 31.718 32.500 0.089 0.000 0.743 465 K HN 0.243 nan 8.250 nan 0.000 0.458 466 T N -2.887 111.734 114.554 0.113 0.000 3.085 466 T HA 0.226 4.576 4.350 0.001 0.000 0.264 466 T C 0.448 175.219 174.700 0.119 0.000 1.019 466 T CA -0.595 61.569 62.100 0.106 0.000 0.910 466 T CB 0.059 68.982 68.868 0.092 0.000 1.059 466 T HN -0.071 nan 8.240 nan 0.000 0.542 467 R N 1.545 122.128 120.500 0.137 0.000 2.489 467 R HA 0.378 4.719 4.340 0.001 0.000 0.287 467 R C 0.252 176.644 176.300 0.154 0.000 1.053 467 R CA -0.586 55.605 56.100 0.150 0.000 1.036 467 R CB 0.197 30.605 30.300 0.179 0.000 0.966 467 R HN 0.507 nan 8.270 nan 0.000 0.432 468 I N 3.557 124.216 120.570 0.149 0.000 2.880 468 I HA -0.148 4.023 4.170 0.001 0.000 0.296 468 I C -0.124 176.117 176.117 0.206 0.000 1.220 468 I CA 0.818 62.229 61.300 0.185 0.000 1.435 468 I CB 0.475 38.576 38.000 0.168 0.000 1.339 468 I HN 0.678 nan 8.210 nan 0.000 0.583 469 Q N 7.467 127.429 119.800 0.270 0.000 2.205 469 Q HA 0.292 4.633 4.340 0.001 0.000 0.249 469 Q C -1.818 174.296 176.000 0.190 0.000 0.948 469 Q CA -1.610 54.325 55.803 0.220 0.000 0.895 469 Q CB 1.218 30.090 28.738 0.224 0.000 1.249 469 Q HN 0.474 nan 8.270 nan 0.000 0.458 470 P HA -0.296 nan 4.420 nan 0.000 0.218 470 P C 0.904 178.253 177.300 0.081 0.000 1.165 470 P CA 1.547 64.712 63.100 0.107 0.000 0.922 470 P CB -0.091 31.665 31.700 0.093 0.000 0.794 471 Y N -1.167 119.077 120.300 -0.092 0.000 2.102 471 Y HA -0.306 4.245 4.550 0.001 0.000 0.280 471 Y C 2.222 178.024 175.900 -0.164 0.000 1.178 471 Y CA 1.759 59.737 58.100 -0.204 0.000 1.146 471 Y CB -1.142 37.064 38.460 -0.423 0.000 0.968 471 Y HN -0.033 nan 8.280 nan 0.000 0.504 472 Y N -0.687 119.665 120.300 0.087 0.000 2.263 472 Y HA 0.001 4.552 4.550 0.001 0.000 0.292 472 Y C 2.633 178.580 175.900 0.078 0.000 1.130 472 Y CA 0.706 58.826 58.100 0.033 0.000 1.179 472 Y CB -1.311 37.233 38.460 0.140 0.000 0.998 472 Y HN 0.211 nan 8.280 nan 0.000 0.532 473 A N 0.159 123.136 122.820 0.261 0.000 1.940 473 A HA -0.163 4.157 4.320 0.001 0.000 0.219 473 A C 2.250 180.063 177.584 0.382 0.000 1.176 473 A CA 1.476 53.689 52.037 0.294 0.000 0.631 473 A CB -1.110 18.040 19.000 0.250 0.000 0.814 473 A HN 0.484 nan 8.150 nan 0.000 0.446 474 L N -0.863 120.475 121.223 0.192 0.000 2.191 474 L HA -0.227 4.114 4.340 0.001 0.000 0.212 474 L C 2.770 179.751 176.870 0.186 0.000 1.103 474 L CA 1.299 56.217 54.840 0.129 0.000 0.769 474 L CB -0.396 41.611 42.059 -0.086 0.000 0.908 474 L HN 0.535 nan 8.230 nan 0.000 0.438 475 Q N -1.682 118.180 119.800 0.103 0.000 2.269 475 Q HA -0.074 4.267 4.340 0.001 0.000 0.201 475 Q C 0.703 176.816 176.000 0.187 0.000 0.946 475 Q CA -0.059 55.800 55.803 0.092 0.000 0.877 475 Q CB -0.056 28.695 28.738 0.021 0.000 0.963 475 Q HN 0.420 nan 8.270 nan 0.000 0.472 476 H N 1.029 120.182 119.070 0.139 0.000 3.174 476 H HA -0.106 4.451 4.556 0.001 0.000 0.323 476 H C 1.050 176.407 175.328 0.049 0.000 1.022 476 H CA 1.032 57.130 56.048 0.083 0.000 1.322 476 H CB 0.977 30.774 29.762 0.059 0.000 1.229 476 H HN 0.076 nan 8.280 nan 0.000 0.597 477 S N 3.683 119.334 115.700 -0.081 0.000 2.500 477 S HA -0.157 4.314 4.470 0.001 0.000 0.239 477 S C 1.827 176.552 174.600 0.208 0.000 0.989 477 S CA 0.814 59.039 58.200 0.042 0.000 0.951 477 S CB -0.472 62.675 63.200 -0.089 0.000 0.759 477 S HN 0.565 nan 8.310 nan 0.000 0.523 478 F N 1.350 121.443 119.950 0.237 0.000 2.186 478 F HA 0.126 4.654 4.527 0.001 0.000 0.299 478 F C 1.020 176.653 175.800 -0.279 0.000 1.090 478 F CA 0.974 58.863 58.000 -0.186 0.000 1.307 478 F CB -0.420 38.226 39.000 -0.591 0.000 1.019 478 F HN 0.288 nan 8.300 nan 0.000 0.489 479 F N 0.367 120.305 119.950 -0.020 0.000 2.776 479 F HA 0.229 4.757 4.527 0.001 0.000 0.300 479 F C 1.145 176.883 175.800 -0.103 0.000 1.116 479 F CA -0.249 57.641 58.000 -0.185 0.000 1.375 479 F CB -1.125 37.825 39.000 -0.084 0.000 1.109 479 F HN -0.272 nan 8.300 nan 0.000 0.585 480 K N 2.509 122.960 120.400 0.086 0.000 1.895 480 K HA -0.100 4.221 4.320 0.001 0.000 0.229 480 K C 0.451 177.053 176.600 0.003 0.000 1.161 480 K CA 0.082 56.398 56.287 0.049 0.000 1.288 480 K CB -0.327 32.191 32.500 0.031 0.000 0.962 480 K HN -0.014 nan 8.250 nan 0.000 0.326 481 K N 0.000 120.404 120.400 0.006 0.000 2.780 481 K HA 0.000 4.321 4.320 0.001 0.000 0.191 481 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 481 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543