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 1lf8_1_C DATA FIRST_RESID 8 DATA SEQUENCE SLESWLNKAT NPSNRQEDWE YIIGFCDQIN KELEGPQIAV RLLAHKIQSP DATA SEQUENCE QEWEALQALT VLEACMKNCG RRFHNEVGKF RFLNELIKVV SPKYLGDRVS DATA SEQUENCE EKVKTKVIEL LYSWTMALPE EAKIKDAYHM LKRQGIVQSD PPIPVDRTL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.756 174.600 0.260 0.000 1.055 8 S CA 0.000 58.255 58.200 0.091 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 L N 3.111 124.501 121.223 0.279 0.000 2.012 9 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 9 L C 2.341 179.482 176.870 0.451 0.000 1.073 9 L CA 1.735 56.808 54.840 0.388 0.000 0.748 9 L CB -0.480 41.708 42.059 0.215 0.000 0.891 9 L HN 0.675 nan 8.230 nan 0.000 0.431 10 E N -0.297 120.050 120.200 0.245 0.000 2.038 10 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 10 E C 2.338 179.001 176.600 0.106 0.000 1.000 10 E CA 1.600 58.093 56.400 0.155 0.000 0.803 10 E CB -0.535 29.211 29.700 0.076 0.000 0.750 10 E HN 0.322 nan 8.360 nan 0.000 0.448 11 S N -0.625 115.108 115.700 0.054 0.000 2.365 11 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 11 S C 1.838 176.412 174.600 -0.043 0.000 1.039 11 S CA 1.591 59.752 58.200 -0.064 0.000 1.033 11 S CB -0.559 62.533 63.200 -0.180 0.000 0.887 11 S HN 0.463 nan 8.310 nan 0.000 0.447 12 W N 0.686 122.034 121.300 0.080 0.000 2.335 12 W HA -0.036 4.623 4.660 -0.001 0.000 0.311 12 W C 2.308 178.809 176.519 -0.031 0.000 1.213 12 W CA 0.555 57.969 57.345 0.116 0.000 1.274 12 W CB -0.617 29.036 29.460 0.321 0.000 1.148 12 W HN 0.331 nan 8.180 nan 0.000 0.498 13 L N 1.100 122.408 121.223 0.143 0.000 2.056 13 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 13 L C 1.819 178.579 176.870 -0.182 0.000 1.078 13 L CA 1.896 56.575 54.840 -0.269 0.000 0.749 13 L CB -1.090 40.712 42.059 -0.429 0.000 0.901 13 L HN -0.069 nan 8.230 nan 0.000 0.433 14 N N -0.152 118.483 118.700 -0.108 0.000 2.223 14 N HA -0.163 4.576 4.740 -0.001 0.000 0.185 14 N C 1.677 177.077 175.510 -0.184 0.000 1.016 14 N CA 1.206 54.182 53.050 -0.124 0.000 0.863 14 N CB -0.154 38.279 38.487 -0.090 0.000 0.983 14 N HN 0.471 nan 8.380 nan 0.000 0.429 15 K N 0.512 120.760 120.400 -0.253 0.000 2.116 15 K HA 0.154 4.473 4.320 -0.001 0.000 0.203 15 K C 1.784 178.193 176.600 -0.318 0.000 1.052 15 K CA 0.848 56.868 56.287 -0.446 0.000 0.952 15 K CB 0.044 31.974 32.500 -0.950 0.000 0.729 15 K HN 0.082 nan 8.250 nan 0.000 0.446 16 A N 1.343 124.061 122.820 -0.170 0.000 2.167 16 A HA -0.060 4.259 4.320 -0.001 0.000 0.214 16 A C 1.724 179.165 177.584 -0.238 0.000 1.151 16 A CA 1.484 53.459 52.037 -0.104 0.000 0.735 16 A CB -0.314 18.633 19.000 -0.089 0.000 0.802 16 A HN 0.405 nan 8.150 nan 0.000 0.467 17 T N -4.136 110.264 114.554 -0.256 0.000 3.144 17 T HA 0.180 4.529 4.350 -0.001 0.000 0.290 17 T C 0.130 174.665 174.700 -0.276 0.000 0.966 17 T CA -0.146 61.765 62.100 -0.314 0.000 0.907 17 T CB -1.041 67.660 68.868 -0.278 0.000 1.152 17 T HN 0.369 nan 8.240 nan 0.000 0.532 18 N N 2.916 121.494 118.700 -0.203 0.000 2.365 18 N HA 0.070 4.810 4.740 -0.001 0.000 0.265 18 N C -1.792 173.658 175.510 -0.100 0.000 1.288 18 N CA -1.185 51.789 53.050 -0.128 0.000 0.869 18 N CB 0.917 39.347 38.487 -0.096 0.000 1.071 18 N HN 0.011 nan 8.380 nan 0.000 0.480 19 P HA -0.143 nan 4.420 nan 0.000 0.226 19 P C 0.544 177.984 177.300 0.234 0.000 1.146 19 P CA 0.968 64.117 63.100 0.083 0.000 0.773 19 P CB 0.179 31.918 31.700 0.064 0.000 0.772 20 S N -3.543 112.242 115.700 0.142 0.000 2.548 20 S HA 0.078 4.547 4.470 -0.001 0.000 0.215 20 S C 0.917 175.630 174.600 0.188 0.000 0.976 20 S CA -0.369 57.919 58.200 0.146 0.000 0.908 20 S CB -0.889 62.356 63.200 0.075 0.000 0.781 20 S HN -0.008 nan 8.310 nan 0.000 0.519 21 N N 3.461 122.297 118.700 0.227 0.000 2.357 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.257 21 N C 1.381 177.104 175.510 0.355 0.000 1.250 21 N CA 0.174 53.382 53.050 0.264 0.000 0.862 21 N CB 0.440 39.067 38.487 0.233 0.000 1.066 21 N HN 0.622 nan 8.380 nan 0.000 0.468 22 R N 1.599 122.228 120.500 0.216 0.000 2.148 22 R HA -0.104 4.235 4.340 -0.001 0.000 0.223 22 R C 0.184 176.579 176.300 0.158 0.000 1.088 22 R CA 0.875 57.057 56.100 0.136 0.000 0.985 22 R CB -0.038 30.318 30.300 0.093 0.000 0.880 22 R HN 0.792 nan 8.270 nan 0.000 0.451 23 Q N -0.161 119.805 119.800 0.276 0.000 2.756 23 Q HA 0.239 4.578 4.340 -0.001 0.000 0.295 23 Q C -1.765 174.457 176.000 0.370 0.000 0.903 23 Q CA -1.081 54.924 55.803 0.336 0.000 0.768 23 Q CB 1.009 29.870 28.738 0.206 0.000 1.472 23 Q HN 0.112 nan 8.270 nan 0.000 0.416 24 E N 1.131 121.553 120.200 0.370 0.000 2.465 24 E HA 0.040 4.390 4.350 -0.001 0.000 0.260 24 E C -0.856 175.817 176.600 0.121 0.000 0.980 24 E CA 0.389 56.877 56.400 0.146 0.000 0.927 24 E CB 0.251 30.010 29.700 0.098 0.000 0.934 24 E HN 0.313 nan 8.360 nan 0.000 0.459 25 D N 3.416 123.834 120.400 0.029 0.000 2.479 25 D HA 0.053 4.692 4.640 -0.001 0.000 0.247 25 D C 0.012 176.305 176.300 -0.012 0.000 1.119 25 D CA -0.315 53.747 54.000 0.103 0.000 0.922 25 D CB 0.176 41.139 40.800 0.271 0.000 1.014 25 D HN 0.547 nan 8.370 nan 0.000 0.510 26 W N 1.151 122.467 121.300 0.026 0.000 2.424 26 W HA -0.115 4.545 4.660 -0.001 0.000 0.264 26 W C 2.175 178.664 176.519 -0.050 0.000 1.229 26 W CA 0.473 57.818 57.345 -0.000 0.000 1.208 26 W CB 0.035 29.493 29.460 -0.004 0.000 1.127 26 W HN 0.462 nan 8.180 nan 0.000 0.588 27 E N -0.611 119.597 120.200 0.014 0.000 2.106 27 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 27 E C 1.585 178.133 176.600 -0.087 0.000 0.984 27 E CA 1.451 57.782 56.400 -0.115 0.000 0.806 27 E CB -0.455 29.054 29.700 -0.319 0.000 0.750 27 E HN 0.320 nan 8.360 nan 0.000 0.458 28 Y N 0.525 120.935 120.300 0.183 0.000 2.286 28 Y HA 0.033 4.582 4.550 -0.001 0.000 0.293 28 Y C 2.150 178.092 175.900 0.068 0.000 1.124 28 Y CA 0.529 58.795 58.100 0.278 0.000 1.178 28 Y CB -0.206 38.387 38.460 0.222 0.000 1.010 28 Y HN 0.059 nan 8.280 nan 0.000 0.536 29 I N -0.515 120.081 120.570 0.043 0.000 2.142 29 I HA -0.300 3.869 4.170 -0.001 0.000 0.240 29 I C 1.985 178.074 176.117 -0.045 0.000 1.078 29 I CA 1.157 62.391 61.300 -0.110 0.000 1.343 29 I CB -0.409 37.312 38.000 -0.465 0.000 1.046 29 I HN 0.142 nan 8.210 nan 0.000 0.405 30 I N 1.141 121.699 120.570 -0.020 0.000 2.226 30 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 30 I C 2.759 178.694 176.117 -0.303 0.000 1.100 30 I CA 1.825 63.085 61.300 -0.067 0.000 1.374 30 I CB -2.081 35.923 38.000 0.005 0.000 1.057 30 I HN 0.258 nan 8.210 nan 0.000 0.413 31 G N 0.417 108.903 108.800 -0.524 0.000 2.469 31 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.219 31 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.219 31 G C 1.728 175.713 174.900 -1.524 0.000 1.150 31 G CA 0.678 44.904 45.100 -1.458 0.000 0.763 31 G HN 0.326 nan 8.290 nan 0.000 0.561 32 F N 1.198 120.585 119.950 -0.939 0.000 2.134 32 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 32 F C 2.731 178.288 175.800 -0.405 0.000 1.097 32 F CA 1.251 58.944 58.000 -0.512 0.000 1.264 32 F CB -0.555 38.351 39.000 -0.156 0.000 1.001 32 F HN 0.204 nan 8.300 nan 0.000 0.479 33 C N 0.538 119.648 119.300 -0.317 0.000 2.425 33 C HA -0.178 4.281 4.460 -0.001 0.000 0.277 33 C C 2.532 177.290 174.990 -0.387 0.000 1.280 33 C CA 1.270 60.071 59.018 -0.363 0.000 1.744 33 C CB -1.107 26.504 27.740 -0.214 0.000 1.989 33 C HN 0.494 nan 8.230 nan 0.000 0.491 34 D N -0.044 120.124 120.400 -0.387 0.000 2.117 34 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 34 D C 2.179 178.302 176.300 -0.295 0.000 0.982 34 D CA 1.239 55.053 54.000 -0.310 0.000 0.828 34 D CB -0.492 40.134 40.800 -0.290 0.000 0.967 34 D HN 0.456 nan 8.370 nan 0.000 0.464 35 Q N 0.788 120.355 119.800 -0.389 0.000 2.020 35 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 35 Q C 2.248 178.100 176.000 -0.247 0.000 0.982 35 Q CA 1.068 56.731 55.803 -0.233 0.000 0.838 35 Q CB -0.425 28.220 28.738 -0.155 0.000 0.899 35 Q HN 0.308 nan 8.270 nan 0.000 0.423 36 I N 0.743 121.072 120.570 -0.401 0.000 2.145 36 I HA -0.370 3.800 4.170 -0.001 0.000 0.244 36 I C 1.638 177.627 176.117 -0.213 0.000 1.075 36 I CA 1.468 62.565 61.300 -0.337 0.000 1.332 36 I CB -0.549 37.177 38.000 -0.457 0.000 1.033 36 I HN 0.292 nan 8.210 nan 0.000 0.410 37 N N 0.962 119.530 118.700 -0.220 0.000 2.364 37 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 37 N C 1.515 176.956 175.510 -0.114 0.000 1.022 37 N CA 1.141 54.097 53.050 -0.157 0.000 0.883 37 N CB -0.205 38.187 38.487 -0.159 0.000 0.965 37 N HN 0.457 nan 8.380 nan 0.000 0.438 38 K N 0.296 120.631 120.400 -0.110 0.000 2.393 38 K HA 0.129 4.448 4.320 -0.001 0.000 0.193 38 K C -0.068 176.500 176.600 -0.054 0.000 1.026 38 K CA 0.290 56.536 56.287 -0.070 0.000 1.064 38 K CB 0.455 32.925 32.500 -0.051 0.000 0.833 38 K HN 0.292 nan 8.250 nan 0.000 0.521 39 E N 0.884 121.044 120.200 -0.067 0.000 2.195 39 E HA 0.058 4.407 4.350 -0.001 0.000 0.271 39 E C 0.172 176.744 176.600 -0.047 0.000 0.923 39 E CA -0.315 56.056 56.400 -0.048 0.000 0.790 39 E CB 1.906 31.579 29.700 -0.044 0.000 1.155 39 E HN -0.111 nan 8.360 nan 0.000 0.402 40 L N 2.449 123.651 121.223 -0.034 0.000 2.083 40 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 40 L C 1.259 178.109 176.870 -0.033 0.000 1.083 40 L CA 1.942 56.762 54.840 -0.033 0.000 0.752 40 L CB 0.064 42.108 42.059 -0.024 0.000 0.899 40 L HN 0.485 nan 8.230 nan 0.000 0.433 41 E N -0.703 119.480 120.200 -0.029 0.000 2.465 41 E HA 0.172 4.521 4.350 -0.001 0.000 0.195 41 E C 1.863 178.446 176.600 -0.029 0.000 1.028 41 E CA 0.627 57.012 56.400 -0.025 0.000 0.899 41 E CB 0.082 29.774 29.700 -0.014 0.000 1.032 41 E HN 0.558 nan 8.360 nan 0.000 0.468 42 G N 3.006 111.780 108.800 -0.044 0.000 2.553 42 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 42 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 42 G C -0.796 174.088 174.900 -0.027 0.000 1.195 42 G CA 0.712 45.773 45.100 -0.065 0.000 0.779 42 G HN 0.276 nan 8.290 nan 0.000 0.577 43 P HA -0.106 nan 4.420 nan 0.000 0.214 43 P C 1.928 179.183 177.300 -0.074 0.000 1.163 43 P CA 1.704 64.816 63.100 0.020 0.000 0.889 43 P CB -0.103 31.565 31.700 -0.053 0.000 0.790 44 Q N -0.768 118.989 119.800 -0.072 0.000 2.061 44 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 44 Q C 2.197 178.188 176.000 -0.015 0.000 0.984 44 Q CA 1.494 57.260 55.803 -0.062 0.000 0.846 44 Q CB -1.000 27.713 28.738 -0.041 0.000 0.902 44 Q HN 0.273 nan 8.270 nan 0.000 0.421 45 I N 0.166 120.742 120.570 0.011 0.000 2.252 45 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 45 I C 2.270 178.452 176.117 0.108 0.000 1.102 45 I CA 0.859 62.190 61.300 0.051 0.000 1.385 45 I CB -0.523 37.507 38.000 0.049 0.000 1.064 45 I HN 0.212 nan 8.210 nan 0.000 0.414 46 A N 1.114 124.011 122.820 0.128 0.000 1.865 46 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 46 A C 2.435 180.174 177.584 0.259 0.000 1.191 46 A CA 2.424 54.635 52.037 0.289 0.000 0.623 46 A CB -1.230 17.933 19.000 0.272 0.000 0.826 46 A HN 0.364 nan 8.150 nan 0.000 0.444 47 V N -2.000 117.949 119.914 0.058 0.000 2.469 47 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 47 V C 2.229 178.416 176.094 0.156 0.000 1.064 47 V CA 2.215 64.437 62.300 -0.130 0.000 1.066 47 V CB -1.000 30.472 31.823 -0.585 0.000 0.667 47 V HN 0.509 nan 8.190 nan 0.000 0.461 48 R N -0.605 119.981 120.500 0.143 0.000 2.073 48 R HA 0.060 4.399 4.340 -0.001 0.000 0.229 48 R C 2.258 178.676 176.300 0.196 0.000 1.120 48 R CA 1.422 57.626 56.100 0.173 0.000 0.967 48 R CB -0.447 29.918 30.300 0.107 0.000 0.862 48 R HN 0.389 nan 8.270 nan 0.000 0.436 49 L N 0.710 122.049 121.223 0.192 0.000 2.017 49 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 49 L C 2.197 179.190 176.870 0.205 0.000 1.073 49 L CA 1.646 56.601 54.840 0.192 0.000 0.745 49 L CB -0.703 41.485 42.059 0.216 0.000 0.894 49 L HN 0.160 nan 8.230 nan 0.000 0.432 50 L N -1.254 120.104 121.223 0.226 0.000 2.017 50 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 50 L C 2.668 179.694 176.870 0.261 0.000 1.073 50 L CA 1.240 56.209 54.840 0.216 0.000 0.745 50 L CB -0.867 41.366 42.059 0.289 0.000 0.894 50 L HN 0.281 nan 8.230 nan 0.000 0.432 51 A N -0.322 122.720 122.820 0.370 0.000 1.917 51 A HA -0.339 3.980 4.320 -0.001 0.000 0.219 51 A C 2.139 179.821 177.584 0.162 0.000 1.182 51 A CA 2.304 54.504 52.037 0.272 0.000 0.633 51 A CB -0.943 18.226 19.000 0.282 0.000 0.819 51 A HN 0.575 nan 8.150 nan 0.000 0.448 52 H N -0.147 118.979 119.070 0.093 0.000 2.353 52 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 52 H C 1.908 177.254 175.328 0.030 0.000 1.090 52 H CA 2.053 58.132 56.048 0.051 0.000 1.327 52 H CB 0.048 29.839 29.762 0.047 0.000 1.383 52 H HN 0.261 nan 8.280 nan 0.000 0.508 53 K N 0.332 120.705 120.400 -0.046 0.000 2.097 53 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 53 K C 2.338 178.868 176.600 -0.116 0.000 1.050 53 K CA 1.229 57.436 56.287 -0.133 0.000 0.938 53 K CB -0.216 32.244 32.500 -0.067 0.000 0.718 53 K HN 0.456 nan 8.250 nan 0.000 0.442 54 I N 1.229 121.775 120.570 -0.040 0.000 2.614 54 I HA -0.216 3.954 4.170 -0.001 0.000 0.258 54 I C 1.554 177.640 176.117 -0.051 0.000 1.189 54 I CA 1.044 62.329 61.300 -0.025 0.000 1.462 54 I CB -0.173 37.846 38.000 0.033 0.000 1.092 54 I HN 0.148 nan 8.210 nan 0.000 0.442 55 Q N 0.074 119.825 119.800 -0.082 0.000 2.280 55 Q HA 0.122 4.461 4.340 -0.001 0.000 0.202 55 Q C 0.775 176.715 176.000 -0.101 0.000 0.903 55 Q CA -0.187 55.571 55.803 -0.075 0.000 0.948 55 Q CB 0.396 29.100 28.738 -0.056 0.000 1.058 55 Q HN 0.255 nan 8.270 nan 0.000 0.493 56 S N 1.374 116.993 115.700 -0.136 0.000 2.549 56 S HA 0.079 4.548 4.470 -0.001 0.000 0.283 56 S C -1.731 172.837 174.600 -0.054 0.000 1.320 56 S CA -1.268 56.857 58.200 -0.125 0.000 1.058 56 S CB 0.723 63.841 63.200 -0.136 0.000 0.882 56 S HN 0.014 nan 8.310 nan 0.000 0.498 57 P HA 0.040 nan 4.420 nan 0.000 0.229 57 P C -0.352 176.954 177.300 0.009 0.000 1.160 57 P CA 0.666 63.763 63.100 -0.006 0.000 0.777 57 P CB 0.111 31.811 31.700 -0.000 0.000 0.814 58 Q N 0.256 120.060 119.800 0.006 0.000 2.452 58 Q HA 0.024 4.363 4.340 -0.001 0.000 0.230 58 Q C 1.255 177.289 176.000 0.057 0.000 1.180 58 Q CA -0.073 55.752 55.803 0.036 0.000 0.914 58 Q CB 0.257 29.014 28.738 0.031 0.000 1.408 58 Q HN 0.276 nan 8.270 nan 0.000 0.520 59 E N 3.693 123.942 120.200 0.081 0.000 2.108 59 E HA -0.282 4.068 4.350 -0.001 0.000 0.203 59 E C 1.064 177.780 176.600 0.193 0.000 1.022 59 E CA 1.567 58.033 56.400 0.111 0.000 0.823 59 E CB 0.025 29.791 29.700 0.112 0.000 0.744 59 E HN 0.856 nan 8.360 nan 0.000 0.456 60 W N 1.342 122.635 121.300 -0.013 0.000 2.421 60 W HA -0.176 4.483 4.660 -0.002 0.000 0.270 60 W C 1.914 178.419 176.519 -0.022 0.000 1.233 60 W CA 1.236 58.574 57.345 -0.012 0.000 1.226 60 W CB 0.118 29.573 29.460 -0.008 0.000 1.121 60 W HN 0.276 nan 8.180 nan 0.000 0.579 61 E N 0.362 120.518 120.200 -0.074 0.000 2.076 61 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 61 E C 2.292 178.772 176.600 -0.201 0.000 0.979 61 E CA 1.202 57.474 56.400 -0.213 0.000 0.807 61 E CB -0.278 29.352 29.700 -0.116 0.000 0.761 61 E HN 0.133 nan 8.360 nan 0.000 0.454 62 A N 0.920 123.679 122.820 -0.102 0.000 1.897 62 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 62 A C 2.058 179.596 177.584 -0.078 0.000 1.181 62 A CA 0.792 52.783 52.037 -0.076 0.000 0.620 62 A CB -0.494 18.488 19.000 -0.030 0.000 0.821 62 A HN 0.297 nan 8.150 nan 0.000 0.443 63 L N 0.051 121.244 121.223 -0.050 0.000 2.012 63 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 63 L C 2.629 179.395 176.870 -0.173 0.000 1.073 63 L CA 2.045 56.873 54.840 -0.020 0.000 0.748 63 L CB -1.215 40.955 42.059 0.185 0.000 0.891 63 L HN 0.496 nan 8.230 nan 0.000 0.431 64 Q N -1.591 117.943 119.800 -0.442 0.000 2.167 64 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 64 Q C 2.250 178.063 176.000 -0.312 0.000 0.970 64 Q CA 1.287 56.780 55.803 -0.517 0.000 0.855 64 Q CB -0.182 28.081 28.738 -0.791 0.000 0.911 64 Q HN 0.565 nan 8.270 nan 0.000 0.438 65 A N 0.785 123.465 122.820 -0.234 0.000 1.933 65 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 65 A C 2.014 179.569 177.584 -0.049 0.000 1.175 65 A CA 1.004 52.953 52.037 -0.145 0.000 0.628 65 A CB -0.544 18.401 19.000 -0.093 0.000 0.814 65 A HN 0.282 nan 8.150 nan 0.000 0.444 66 L N -0.860 120.351 121.223 -0.020 0.000 2.093 66 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 66 L C 2.789 179.692 176.870 0.055 0.000 1.085 66 L CA 1.640 56.516 54.840 0.060 0.000 0.755 66 L CB -0.877 41.213 42.059 0.052 0.000 0.904 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 T N -0.379 114.161 114.554 -0.024 0.000 2.652 67 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 67 T C 2.018 176.674 174.700 -0.073 0.000 1.039 67 T CA 1.584 63.662 62.100 -0.037 0.000 1.153 67 T CB -0.302 68.482 68.868 -0.141 0.000 0.863 67 T HN 0.049 nan 8.240 nan 0.000 0.428 68 V N 1.894 121.714 119.914 -0.157 0.000 2.282 68 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 68 V C 2.449 178.548 176.094 0.007 0.000 1.057 68 V CA 1.654 63.866 62.300 -0.146 0.000 1.032 68 V CB -0.858 30.822 31.823 -0.239 0.000 0.645 68 V HN 0.343 nan 8.190 nan 0.000 0.447 69 L N 0.543 121.821 121.223 0.092 0.000 2.012 69 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 69 L C 2.422 179.442 176.870 0.251 0.000 1.073 69 L CA 2.569 57.552 54.840 0.238 0.000 0.748 69 L CB -0.877 41.399 42.059 0.361 0.000 0.891 69 L HN 0.495 nan 8.230 nan 0.000 0.431 70 E N -0.631 119.713 120.200 0.238 0.000 2.058 70 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 70 E C 2.085 178.799 176.600 0.191 0.000 0.997 70 E CA 1.409 57.966 56.400 0.262 0.000 0.801 70 E CB -0.255 29.578 29.700 0.220 0.000 0.746 70 E HN 0.642 nan 8.360 nan 0.000 0.450 71 A N 0.172 123.074 122.820 0.136 0.000 1.930 71 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 71 A C 2.450 180.027 177.584 -0.012 0.000 1.175 71 A CA 1.340 53.449 52.037 0.120 0.000 0.627 71 A CB -0.806 18.272 19.000 0.131 0.000 0.815 71 A HN 0.541 nan 8.150 nan 0.000 0.443 72 C N -0.693 118.528 119.300 -0.132 0.000 2.425 72 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 72 C C 2.817 177.545 174.990 -0.437 0.000 1.280 72 C CA 1.212 59.925 59.018 -0.509 0.000 1.744 72 C CB -1.063 26.065 27.740 -1.021 0.000 1.989 72 C HN 0.566 nan 8.230 nan 0.000 0.491 73 M N 0.897 120.463 119.600 -0.056 0.000 2.213 73 M HA -0.092 4.387 4.480 -0.001 0.000 0.263 73 M C 2.053 178.487 176.300 0.223 0.000 1.062 73 M CA 1.524 56.954 55.300 0.217 0.000 1.105 73 M CB -0.997 31.735 32.600 0.219 0.000 1.385 73 M HN 0.408 nan 8.290 nan 0.000 0.417 74 K N -0.346 120.114 120.400 0.101 0.000 2.262 74 K HA 0.078 4.397 4.320 -0.001 0.000 0.200 74 K C 1.295 177.901 176.600 0.010 0.000 1.049 74 K CA 0.643 56.978 56.287 0.081 0.000 0.979 74 K CB -0.038 32.510 32.500 0.080 0.000 0.773 74 K HN 0.428 nan 8.250 nan 0.000 0.474 75 N N -0.241 118.421 118.700 -0.064 0.000 2.250 75 N HA 0.013 4.752 4.740 -0.001 0.000 0.190 75 N C 0.520 175.920 175.510 -0.184 0.000 1.116 75 N CA 0.239 53.221 53.050 -0.113 0.000 0.881 75 N CB 0.648 39.066 38.487 -0.115 0.000 1.006 75 N HN 0.042 nan 8.380 nan 0.000 0.491 76 C N 1.130 120.276 119.300 -0.257 0.000 2.760 76 C HA 0.456 4.916 4.460 -0.001 0.000 0.293 76 C C 1.466 176.300 174.990 -0.260 0.000 1.383 76 C CA -0.834 58.018 59.018 -0.276 0.000 1.771 76 C CB -0.915 26.568 27.740 -0.427 0.000 2.353 76 C HN 0.462 nan 8.230 nan 0.000 0.578 77 G N 1.508 110.124 108.800 -0.306 0.000 2.707 77 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.279 77 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.279 77 G C 0.966 175.452 174.900 -0.691 0.000 1.345 77 G CA 0.535 45.401 45.100 -0.389 0.000 0.912 77 G HN 0.491 nan 8.290 nan 0.000 0.563 78 R N 0.726 120.997 120.500 -0.383 0.000 2.103 78 R HA -0.201 4.139 4.340 -0.001 0.000 0.242 78 R C 2.948 179.137 176.300 -0.186 0.000 1.142 78 R CA 2.288 58.256 56.100 -0.220 0.000 0.960 78 R CB -0.395 29.868 30.300 -0.063 0.000 0.858 78 R HN 0.734 nan 8.270 nan 0.000 0.439 79 R N -0.941 119.465 120.500 -0.157 0.000 2.117 79 R HA -0.199 4.140 4.340 -0.001 0.000 0.243 79 R C 2.042 178.273 176.300 -0.115 0.000 1.143 79 R CA 1.837 57.869 56.100 -0.113 0.000 0.968 79 R CB -0.931 29.316 30.300 -0.087 0.000 0.863 79 R HN 0.295 nan 8.270 nan 0.000 0.444 80 F N 1.746 121.526 119.950 -0.284 0.000 2.293 80 F HA 0.025 4.551 4.527 -0.001 0.000 0.297 80 F C 1.942 177.616 175.800 -0.209 0.000 1.089 80 F CA 1.142 58.986 58.000 -0.260 0.000 1.377 80 F CB -0.052 38.781 39.000 -0.278 0.000 1.051 80 F HN 0.032 nan 8.300 nan 0.000 0.511 81 H N -0.617 118.359 119.070 -0.158 0.000 2.389 81 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 81 H C 1.789 176.924 175.328 -0.321 0.000 1.081 81 H CA 1.399 57.284 56.048 -0.272 0.000 1.345 81 H CB -0.356 29.308 29.762 -0.165 0.000 1.393 81 H HN 0.391 nan 8.280 nan 0.000 0.520 82 N N 0.267 118.889 118.700 -0.129 0.000 2.223 82 N HA -0.134 4.605 4.740 -0.001 0.000 0.185 82 N C 1.513 176.887 175.510 -0.225 0.000 1.016 82 N CA 0.544 53.502 53.050 -0.154 0.000 0.863 82 N CB 0.179 38.596 38.487 -0.117 0.000 0.983 82 N HN 0.345 nan 8.380 nan 0.000 0.429 83 E N 0.545 120.542 120.200 -0.339 0.000 2.112 83 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 83 E C 2.190 178.520 176.600 -0.450 0.000 0.979 83 E CA 0.456 56.625 56.400 -0.384 0.000 0.814 83 E CB -0.235 29.178 29.700 -0.479 0.000 0.762 83 E HN 0.153 nan 8.360 nan 0.000 0.460 84 V N 0.868 120.394 119.914 -0.646 0.000 2.515 84 V HA -0.135 3.984 4.120 -0.001 0.000 0.250 84 V C 2.107 178.097 176.094 -0.174 0.000 1.058 84 V CA 1.788 63.747 62.300 -0.569 0.000 1.064 84 V CB -0.779 30.586 31.823 -0.763 0.000 0.675 84 V HN 0.286 nan 8.190 nan 0.000 0.461 85 G N -0.033 108.627 108.800 -0.232 0.000 2.990 85 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.206 85 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.206 85 G C 0.525 175.297 174.900 -0.214 0.000 1.169 85 G CA -0.067 44.925 45.100 -0.180 0.000 0.819 85 G HN 0.437 nan 8.290 nan 0.000 0.517 86 K N -0.368 119.943 120.400 -0.148 0.000 2.164 86 K HA 0.389 4.708 4.320 -0.001 0.000 0.258 86 K C 0.062 176.630 176.600 -0.054 0.000 0.951 86 K CA -1.005 55.179 56.287 -0.172 0.000 0.844 86 K CB 1.435 33.887 32.500 -0.079 0.000 1.099 86 K HN -0.068 nan 8.250 nan 0.000 0.435 87 F N 1.332 121.312 119.950 0.051 0.000 2.307 87 F HA -0.121 4.405 4.527 -0.001 0.000 0.301 87 F C 2.365 178.187 175.800 0.037 0.000 1.076 87 F CA 1.031 59.054 58.000 0.039 0.000 1.383 87 F CB -0.422 38.592 39.000 0.023 0.000 1.055 87 F HN 0.597 nan 8.300 nan 0.000 0.526 88 R N -0.505 120.120 120.500 0.208 0.000 2.105 88 R HA -0.240 4.099 4.340 -0.001 0.000 0.239 88 R C 2.182 178.586 176.300 0.174 0.000 1.135 88 R CA 1.869 58.060 56.100 0.152 0.000 0.967 88 R CB -0.537 29.828 30.300 0.109 0.000 0.861 88 R HN 0.351 nan 8.270 nan 0.000 0.442 89 F N 0.360 120.327 119.950 0.028 0.000 2.274 89 F HA 0.120 4.647 4.527 -0.001 0.000 0.288 89 F C 1.744 177.585 175.800 0.069 0.000 1.069 89 F CA 0.509 58.523 58.000 0.024 0.000 1.343 89 F CB -0.206 38.772 39.000 -0.037 0.000 1.089 89 F HN -0.104 nan 8.300 nan 0.000 0.517 90 L N 0.639 121.886 121.223 0.041 0.000 2.079 90 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 90 L C 2.077 178.918 176.870 -0.049 0.000 1.081 90 L CA 1.170 56.007 54.840 -0.005 0.000 0.752 90 L CB -0.958 41.227 42.059 0.209 0.000 0.896 90 L HN 0.180 nan 8.230 nan 0.000 0.433 91 N N -0.138 118.566 118.700 0.006 0.000 2.166 91 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 91 N C 1.730 177.139 175.510 -0.167 0.000 1.019 91 N CA 1.009 54.019 53.050 -0.067 0.000 0.856 91 N CB -0.172 38.294 38.487 -0.035 0.000 0.993 91 N HN 0.351 nan 8.380 nan 0.000 0.426 92 E N 0.616 120.705 120.200 -0.185 0.000 2.265 92 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 92 E C 2.027 178.479 176.600 -0.246 0.000 0.996 92 E CA 0.352 56.629 56.400 -0.206 0.000 0.832 92 E CB -0.009 29.578 29.700 -0.189 0.000 0.756 92 E HN 0.436 nan 8.360 nan 0.000 0.491 93 L N 0.003 121.048 121.223 -0.296 0.000 2.162 93 L HA 0.018 4.357 4.340 -0.001 0.000 0.205 93 L C 2.431 179.216 176.870 -0.141 0.000 1.086 93 L CA 0.353 55.064 54.840 -0.215 0.000 0.778 93 L CB -0.215 41.723 42.059 -0.201 0.000 0.928 93 L HN 0.046 nan 8.230 nan 0.000 0.446 94 I N 0.123 120.607 120.570 -0.144 0.000 2.264 94 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 94 I C 2.394 178.383 176.117 -0.213 0.000 1.111 94 I CA 1.413 62.630 61.300 -0.138 0.000 1.382 94 I CB -0.279 37.637 38.000 -0.140 0.000 1.060 94 I HN 0.241 nan 8.210 nan 0.000 0.418 95 K N 0.257 120.468 120.400 -0.315 0.000 2.148 95 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 95 K C 2.017 178.548 176.600 -0.116 0.000 1.050 95 K CA 0.998 57.054 56.287 -0.385 0.000 0.942 95 K CB -0.076 32.213 32.500 -0.353 0.000 0.724 95 K HN 0.176 nan 8.250 nan 0.000 0.446 96 V N 1.085 120.943 119.914 -0.093 0.000 2.667 96 V HA -0.150 3.970 4.120 -0.001 0.000 0.252 96 V C 1.993 178.080 176.094 -0.013 0.000 1.065 96 V CA 1.575 63.851 62.300 -0.039 0.000 1.083 96 V CB 0.073 31.867 31.823 -0.048 0.000 0.692 96 V HN 0.242 nan 8.190 nan 0.000 0.468 97 V N -4.522 115.380 119.914 -0.020 0.000 3.621 97 V HA 0.316 4.435 4.120 -0.001 0.000 0.263 97 V C 0.868 176.978 176.094 0.027 0.000 1.272 97 V CA -0.022 62.279 62.300 0.001 0.000 1.080 97 V CB 0.267 32.085 31.823 -0.009 0.000 0.816 97 V HN 0.325 nan 8.190 nan 0.000 0.451 98 S N 2.615 118.348 115.700 0.055 0.000 2.523 98 S HA 0.392 4.861 4.470 -0.001 0.000 0.275 98 S C -1.667 173.025 174.600 0.153 0.000 1.281 98 S CA -0.365 57.910 58.200 0.126 0.000 1.050 98 S CB 1.430 64.770 63.200 0.233 0.000 0.937 98 S HN 0.292 nan 8.310 nan 0.000 0.492 99 P HA -0.080 nan 4.420 nan 0.000 0.220 99 P C 1.041 178.355 177.300 0.023 0.000 1.148 99 P CA 0.859 63.987 63.100 0.047 0.000 0.803 99 P CB 0.174 31.885 31.700 0.018 0.000 0.782 100 K N -1.824 118.584 120.400 0.014 0.000 2.442 100 K HA -0.080 4.240 4.320 -0.001 0.000 0.198 100 K C 0.893 177.227 176.600 -0.443 0.000 1.044 100 K CA 1.324 57.484 56.287 -0.211 0.000 0.948 100 K CB -0.399 31.928 32.500 -0.289 0.000 0.762 100 K HN 0.345 nan 8.250 nan 0.000 0.472 101 Y N -0.793 119.501 120.300 -0.010 0.000 2.641 101 Y HA 0.190 4.739 4.550 -0.001 0.000 0.108 101 Y C 1.981 177.877 175.900 -0.007 0.000 0.887 101 Y CA -0.572 57.523 58.100 -0.008 0.000 1.812 101 Y CB -0.314 38.140 38.460 -0.009 0.000 1.148 101 Y HN -0.322 nan 8.280 nan 0.000 0.271 102 L N 0.266 121.616 121.223 0.211 0.000 2.446 102 L HA 0.164 4.504 4.340 -0.001 0.000 0.219 102 L C 2.319 179.230 176.870 0.068 0.000 1.116 102 L CA 0.771 55.669 54.840 0.097 0.000 0.844 102 L CB -0.989 41.109 42.059 0.064 0.000 0.970 102 L HN 0.664 nan 8.230 nan 0.000 0.457 103 G N 1.136 109.987 108.800 0.086 0.000 2.703 103 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.222 103 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.222 103 G C 1.124 176.044 174.900 0.034 0.000 1.183 103 G CA 1.589 46.723 45.100 0.056 0.000 0.775 103 G HN 0.364 nan 8.290 nan 0.000 0.615 104 D N 0.242 120.660 120.400 0.030 0.000 2.309 104 D HA -0.030 4.609 4.640 -0.001 0.000 0.212 104 D C 2.267 178.577 176.300 0.016 0.000 0.968 104 D CA 0.631 54.641 54.000 0.017 0.000 0.882 104 D CB -0.047 40.758 40.800 0.009 0.000 0.918 104 D HN 0.388 nan 8.370 nan 0.000 0.503 105 R N 0.054 120.566 120.500 0.021 0.000 2.509 105 R HA 0.219 4.559 4.340 -0.001 0.000 0.300 105 R C -0.293 176.017 176.300 0.018 0.000 0.985 105 R CA -0.085 56.025 56.100 0.018 0.000 1.092 105 R CB 1.447 31.758 30.300 0.018 0.000 1.237 105 R HN -0.096 nan 8.270 nan 0.000 0.546 106 V N 1.700 121.625 119.914 0.019 0.000 2.459 106 V HA 0.164 4.283 4.120 -0.001 0.000 0.295 106 V C 0.520 176.624 176.094 0.018 0.000 1.029 106 V CA -1.011 61.300 62.300 0.017 0.000 0.874 106 V CB 1.813 33.645 31.823 0.015 0.000 0.985 106 V HN 0.331 nan 8.190 nan 0.000 0.438 107 S N 2.518 118.230 115.700 0.021 0.000 2.559 107 S HA -0.001 4.468 4.470 -0.001 0.000 0.282 107 S C 0.968 175.580 174.600 0.020 0.000 1.336 107 S CA 0.244 58.458 58.200 0.023 0.000 1.037 107 S CB 0.771 63.990 63.200 0.032 0.000 0.853 107 S HN 0.805 nan 8.310 nan 0.000 0.523 108 E N 1.338 121.548 120.200 0.017 0.000 2.204 108 E HA -0.086 4.263 4.350 -0.001 0.000 0.194 108 E C 1.902 178.513 176.600 0.018 0.000 0.989 108 E CA 1.435 57.843 56.400 0.014 0.000 0.824 108 E CB -0.174 29.532 29.700 0.011 0.000 0.756 108 E HN 0.808 nan 8.360 nan 0.000 0.477 109 K N -0.464 119.951 120.400 0.026 0.000 2.025 109 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 109 K C 1.883 178.504 176.600 0.037 0.000 1.049 109 K CA 1.391 57.698 56.287 0.034 0.000 0.933 109 K CB -0.046 32.483 32.500 0.047 0.000 0.714 109 K HN 0.036 nan 8.250 nan 0.000 0.438 110 V N 1.849 121.785 119.914 0.037 0.000 2.307 110 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 110 V C 2.167 178.270 176.094 0.015 0.000 1.045 110 V CA 1.823 64.141 62.300 0.031 0.000 1.024 110 V CB -0.372 31.467 31.823 0.028 0.000 0.651 110 V HN 0.352 nan 8.190 nan 0.000 0.449 111 K N -0.352 120.055 120.400 0.011 0.000 2.103 111 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 111 K C 2.194 178.795 176.600 0.001 0.000 1.048 111 K CA 1.885 58.174 56.287 0.004 0.000 0.930 111 K CB -0.458 32.046 32.500 0.005 0.000 0.716 111 K HN 0.460 nan 8.250 nan 0.000 0.444 112 T N 1.220 115.777 114.554 0.006 0.000 2.746 112 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 112 T C 1.810 176.508 174.700 -0.003 0.000 1.039 112 T CA 1.522 63.624 62.100 0.004 0.000 1.142 112 T CB -0.082 68.792 68.868 0.010 0.000 0.866 112 T HN 0.105 nan 8.240 nan 0.000 0.444 113 K N 1.203 121.604 120.400 0.001 0.000 2.097 113 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 113 K C 2.028 178.598 176.600 -0.050 0.000 1.050 113 K CA 0.956 57.238 56.287 -0.009 0.000 0.938 113 K CB -0.783 31.727 32.500 0.017 0.000 0.718 113 K HN 0.181 nan 8.250 nan 0.000 0.442 114 V N 1.177 121.067 119.914 -0.041 0.000 2.295 114 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 114 V C 2.258 178.292 176.094 -0.100 0.000 1.049 114 V CA 1.574 63.831 62.300 -0.071 0.000 1.024 114 V CB -0.485 31.315 31.823 -0.038 0.000 0.648 114 V HN 0.259 nan 8.190 nan 0.000 0.447 115 I N 0.169 120.718 120.570 -0.036 0.000 2.226 115 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 115 I C 2.556 178.659 176.117 -0.023 0.000 1.100 115 I CA 1.770 63.082 61.300 0.020 0.000 1.374 115 I CB -1.219 36.810 38.000 0.049 0.000 1.057 115 I HN 0.550 nan 8.210 nan 0.000 0.413 116 E N 1.304 121.471 120.200 -0.055 0.000 2.049 116 E HA -0.240 4.109 4.350 -0.001 0.000 0.198 116 E C 2.433 178.908 176.600 -0.209 0.000 1.007 116 E CA 1.505 57.864 56.400 -0.069 0.000 0.809 116 E CB -0.097 29.573 29.700 -0.049 0.000 0.749 116 E HN 0.432 nan 8.360 nan 0.000 0.450 117 L N 0.169 121.167 121.223 -0.375 0.000 2.017 117 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 117 L C 2.703 178.785 176.870 -1.313 0.000 1.073 117 L CA 0.462 54.787 54.840 -0.858 0.000 0.745 117 L CB -0.453 41.073 42.059 -0.889 0.000 0.894 117 L HN 0.269 nan 8.230 nan 0.000 0.432 118 L N -0.821 119.925 121.223 -0.795 0.000 1.989 118 L HA -0.291 4.048 4.340 -0.001 0.000 0.211 118 L C 2.466 179.144 176.870 -0.320 0.000 1.071 118 L CA 1.927 56.524 54.840 -0.406 0.000 0.749 118 L CB -1.114 40.933 42.059 -0.020 0.000 0.890 118 L HN 0.173 nan 8.230 nan 0.000 0.431 119 Y N -0.546 119.450 120.300 -0.507 0.000 2.128 119 Y HA -0.274 4.276 4.550 -0.001 0.000 0.284 119 Y C 3.001 178.673 175.900 -0.379 0.000 1.154 119 Y CA 1.730 59.434 58.100 -0.660 0.000 1.149 119 Y CB -0.691 37.467 38.460 -0.503 0.000 0.976 119 Y HN 0.251 nan 8.280 nan 0.000 0.505 120 S N -0.632 114.859 115.700 -0.347 0.000 2.387 120 S HA -0.211 4.258 4.470 -0.001 0.000 0.230 120 S C 1.822 176.337 174.600 -0.141 0.000 1.035 120 S CA 1.675 59.704 58.200 -0.284 0.000 1.014 120 S CB -0.571 62.493 63.200 -0.226 0.000 0.836 120 S HN 0.647 nan 8.310 nan 0.000 0.466 121 W N 1.751 122.948 121.300 -0.173 0.000 2.467 121 W HA 0.101 4.760 4.660 -0.001 0.000 0.275 121 W C 2.745 179.142 176.519 -0.204 0.000 1.239 121 W CA 1.224 58.473 57.345 -0.160 0.000 1.266 121 W CB -1.841 27.562 29.460 -0.095 0.000 1.112 121 W HN 0.547 nan 8.180 nan 0.000 0.576 122 T N -2.691 111.816 114.554 -0.079 0.000 3.035 122 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 122 T C 1.590 176.179 174.700 -0.185 0.000 1.109 122 T CA 0.965 62.974 62.100 -0.151 0.000 1.119 122 T CB -0.172 68.539 68.868 -0.262 0.000 0.900 122 T HN -0.142 nan 8.240 nan 0.000 0.503 123 M N 0.451 119.904 119.600 -0.244 0.000 2.534 123 M HA 0.461 4.940 4.480 -0.001 0.000 0.263 123 M C 2.578 178.813 176.300 -0.108 0.000 1.152 123 M CA 0.897 56.074 55.300 -0.206 0.000 1.145 123 M CB -0.720 31.704 32.600 -0.293 0.000 1.333 123 M HN 0.482 nan 8.290 nan 0.000 0.477 124 A N 0.209 122.987 122.820 -0.070 0.000 2.095 124 A HA 0.293 4.612 4.320 -0.001 0.000 0.212 124 A C 1.115 178.658 177.584 -0.068 0.000 1.162 124 A CA 0.224 52.235 52.037 -0.042 0.000 0.753 124 A CB 0.135 19.137 19.000 0.005 0.000 0.840 124 A HN 0.394 nan 8.150 nan 0.000 0.468 125 L N 0.156 121.334 121.223 -0.075 0.000 2.387 125 L HA 0.292 4.631 4.340 -0.001 0.000 0.259 125 L C -2.186 174.644 176.870 -0.068 0.000 1.050 125 L CA -1.681 53.094 54.840 -0.108 0.000 0.922 125 L CB 1.584 43.532 42.059 -0.185 0.000 1.280 125 L HN 0.035 nan 8.230 nan 0.000 0.449 126 P HA -0.187 nan 4.420 nan 0.000 0.215 126 P C 0.818 178.101 177.300 -0.030 0.000 1.153 126 P CA 1.144 64.224 63.100 -0.034 0.000 0.853 126 P CB 0.248 31.934 31.700 -0.024 0.000 0.788 127 E N -0.669 119.511 120.200 -0.034 0.000 2.512 127 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 127 E C 0.331 176.903 176.600 -0.047 0.000 1.083 127 E CA 0.513 56.894 56.400 -0.032 0.000 0.873 127 E CB -0.829 28.855 29.700 -0.026 0.000 0.897 127 E HN 0.190 nan 8.360 nan 0.000 0.514 128 E N 0.156 120.320 120.200 -0.059 0.000 2.561 128 E HA 0.445 4.794 4.350 -0.001 0.000 0.225 128 E C 0.488 177.051 176.600 -0.061 0.000 1.035 128 E CA -0.133 56.221 56.400 -0.078 0.000 0.904 128 E CB 0.207 29.845 29.700 -0.103 0.000 1.291 128 E HN 0.204 nan 8.360 nan 0.000 0.444 129 A N 3.200 125.988 122.820 -0.053 0.000 1.933 129 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 129 A C 1.722 179.291 177.584 -0.025 0.000 1.175 129 A CA 1.253 53.276 52.037 -0.022 0.000 0.628 129 A CB -0.080 18.920 19.000 -0.000 0.000 0.814 129 A HN 0.397 nan 8.150 nan 0.000 0.444 130 K N -0.364 119.958 120.400 -0.129 0.000 2.209 130 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 130 K C 1.615 178.184 176.600 -0.051 0.000 1.048 130 K CA 1.281 57.412 56.287 -0.260 0.000 0.940 130 K CB -0.323 31.670 32.500 -0.846 0.000 0.729 130 K HN 0.571 nan 8.250 nan 0.000 0.451 131 I N 1.117 121.678 120.570 -0.016 0.000 2.252 131 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 131 I C 2.052 178.237 176.117 0.114 0.000 1.102 131 I CA 1.271 62.633 61.300 0.104 0.000 1.385 131 I CB -0.177 37.903 38.000 0.134 0.000 1.064 131 I HN 0.101 nan 8.210 nan 0.000 0.414 132 K N 0.671 121.086 120.400 0.025 0.000 2.057 132 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 132 K C 1.704 178.256 176.600 -0.080 0.000 1.049 132 K CA 1.520 57.745 56.287 -0.103 0.000 0.931 132 K CB -0.199 32.218 32.500 -0.138 0.000 0.714 132 K HN 0.250 nan 8.250 nan 0.000 0.440 133 D N 0.760 121.224 120.400 0.107 0.000 2.123 133 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 133 D C 1.814 178.263 176.300 0.249 0.000 0.992 133 D CA 1.356 55.495 54.000 0.231 0.000 0.833 133 D CB -0.149 40.863 40.800 0.353 0.000 0.954 133 D HN 0.224 nan 8.370 nan 0.000 0.455 134 A N -0.144 122.859 122.820 0.306 0.000 1.929 134 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 134 A C 2.150 179.847 177.584 0.190 0.000 1.176 134 A CA 0.952 53.145 52.037 0.260 0.000 0.628 134 A CB -0.812 18.379 19.000 0.319 0.000 0.816 134 A HN 0.299 nan 8.150 nan 0.000 0.444 135 Y N 0.173 120.514 120.300 0.069 0.000 2.163 135 Y HA -0.205 4.345 4.550 -0.001 0.000 0.288 135 Y C 2.303 178.270 175.900 0.111 0.000 1.136 135 Y CA 2.106 60.239 58.100 0.056 0.000 1.147 135 Y CB -0.702 37.774 38.460 0.026 0.000 0.987 135 Y HN 0.551 nan 8.280 nan 0.000 0.509 136 H N -1.102 118.023 119.070 0.093 0.000 2.422 136 H HA -0.222 4.333 4.556 -0.001 0.000 0.298 136 H C 2.355 177.642 175.328 -0.068 0.000 1.098 136 H CA 1.275 57.318 56.048 -0.008 0.000 1.315 136 H CB -0.056 29.762 29.762 0.093 0.000 1.382 136 H HN 0.395 nan 8.280 nan 0.000 0.523 137 M N 0.638 120.293 119.600 0.091 0.000 2.132 137 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 137 M C 1.755 178.033 176.300 -0.037 0.000 1.065 137 M CA 1.429 56.743 55.300 0.024 0.000 1.122 137 M CB 0.048 32.659 32.600 0.018 0.000 1.365 137 M HN 0.279 nan 8.290 nan 0.000 0.411 138 L N 0.040 121.214 121.223 -0.083 0.000 2.191 138 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 138 L C 2.299 179.075 176.870 -0.157 0.000 1.103 138 L CA 1.190 55.959 54.840 -0.118 0.000 0.769 138 L CB -0.606 41.366 42.059 -0.144 0.000 0.908 138 L HN 0.331 nan 8.230 nan 0.000 0.438 139 K N 0.433 120.705 120.400 -0.213 0.000 2.076 139 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 139 K C 2.102 178.645 176.600 -0.095 0.000 1.051 139 K CA 1.136 57.314 56.287 -0.181 0.000 0.949 139 K CB -0.116 32.261 32.500 -0.205 0.000 0.726 139 K HN 0.374 nan 8.250 nan 0.000 0.443 140 R N 0.728 121.188 120.500 -0.067 0.000 2.280 140 R HA -0.003 4.336 4.340 -0.001 0.000 0.207 140 R C 1.425 177.703 176.300 -0.036 0.000 1.043 140 R CA 0.847 56.920 56.100 -0.044 0.000 1.006 140 R CB 0.048 30.330 30.300 -0.030 0.000 0.885 140 R HN 0.070 nan 8.270 nan 0.000 0.467 141 Q N 0.131 119.907 119.800 -0.040 0.000 2.319 141 Q HA 0.142 4.481 4.340 -0.001 0.000 0.202 141 Q C 0.928 176.910 176.000 -0.029 0.000 0.896 141 Q CA 0.773 56.560 55.803 -0.027 0.000 0.942 141 Q CB 1.440 30.167 28.738 -0.018 0.000 1.083 141 Q HN 0.693 nan 8.270 nan 0.000 0.510 142 G N 0.954 109.728 108.800 -0.043 0.000 2.225 142 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 142 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 142 G C 0.910 175.785 174.900 -0.042 0.000 0.988 142 G CA 0.482 45.559 45.100 -0.040 0.000 0.625 142 G HN 0.328 nan 8.290 nan 0.000 0.527 143 I N 0.812 121.356 120.570 -0.044 0.000 2.208 143 I HA 0.010 4.179 4.170 -0.001 0.000 0.245 143 I C 1.492 177.576 176.117 -0.056 0.000 1.097 143 I CA 1.353 62.630 61.300 -0.039 0.000 1.363 143 I CB -0.261 37.718 38.000 -0.035 0.000 1.051 143 I HN 0.139 nan 8.210 nan 0.000 0.413 144 V N 2.040 121.897 119.914 -0.095 0.000 2.334 144 V HA 0.179 4.298 4.120 -0.001 0.000 0.281 144 V C 0.850 176.884 176.094 -0.100 0.000 1.016 144 V CA -0.683 61.552 62.300 -0.109 0.000 0.832 144 V CB 1.399 33.101 31.823 -0.201 0.000 0.999 144 V HN 0.212 nan 8.190 nan 0.000 0.439 145 Q N 2.632 122.391 119.800 -0.067 0.000 2.016 145 Q HA -0.015 4.324 4.340 -0.001 0.000 0.200 145 Q C 0.943 176.908 176.000 -0.057 0.000 0.978 145 Q CA 1.431 57.201 55.803 -0.055 0.000 0.833 145 Q CB 0.127 28.842 28.738 -0.039 0.000 0.895 145 Q HN 0.877 nan 8.270 nan 0.000 0.427 146 S N -0.288 115.376 115.700 -0.060 0.000 2.607 146 S HA 0.295 4.764 4.470 -0.001 0.000 0.273 146 S C -1.131 173.413 174.600 -0.093 0.000 1.148 146 S CA -1.115 57.050 58.200 -0.058 0.000 0.833 146 S CB 1.878 65.053 63.200 -0.041 0.000 1.130 146 S HN -0.025 nan 8.310 nan 0.000 0.470 147 D N 3.396 123.722 120.400 -0.123 0.000 2.487 147 D HA 0.240 4.880 4.640 -0.001 0.000 0.243 147 D C -1.777 174.337 176.300 -0.310 0.000 1.154 147 D CA 0.035 53.818 54.000 -0.361 0.000 0.876 147 D CB 0.244 40.804 40.800 -0.400 0.000 1.161 147 D HN 0.459 nan 8.370 nan 0.000 0.478 148 P HA 0.297 nan 4.420 nan 0.000 0.279 148 P C -2.631 174.626 177.300 -0.072 0.000 1.252 148 P CA -1.377 61.632 63.100 -0.152 0.000 0.811 148 P CB 0.576 32.219 31.700 -0.096 0.000 1.035 149 P HA 0.320 nan 4.420 nan 0.000 0.278 149 P C -0.368 176.966 177.300 0.058 0.000 1.238 149 P CA -0.082 63.041 63.100 0.039 0.000 0.794 149 P CB 0.873 32.587 31.700 0.024 0.000 0.955 150 I N -1.773 118.845 120.570 0.080 0.000 3.074 150 I HA 0.616 4.785 4.170 -0.001 0.000 0.310 150 I C -2.894 173.248 176.117 0.042 0.000 1.153 150 I CA -3.347 57.992 61.300 0.064 0.000 0.993 150 I CB 1.547 39.602 38.000 0.090 0.000 1.237 150 I HN 0.030 nan 8.210 nan 0.000 0.443 151 P HA 0.266 nan 4.420 nan 0.000 0.266 151 P C -1.036 176.278 177.300 0.024 0.000 1.195 151 P CA -0.155 62.962 63.100 0.029 0.000 0.768 151 P CB 0.791 32.511 31.700 0.033 0.000 0.838 152 V N -0.709 119.218 119.914 0.021 0.000 2.711 152 V HA 0.680 4.799 4.120 -0.001 0.000 0.304 152 V C -1.157 174.945 176.094 0.013 0.000 1.097 152 V CA -0.975 61.334 62.300 0.015 0.000 0.906 152 V CB 2.001 33.833 31.823 0.014 0.000 1.015 152 V HN 0.587 nan 8.190 nan 0.000 0.427 153 D N 3.446 123.853 120.400 0.010 0.000 2.687 153 D HA 0.515 5.154 4.640 -0.001 0.000 0.264 153 D C 0.563 176.866 176.300 0.005 0.000 1.091 153 D CA -1.072 52.932 54.000 0.008 0.000 1.123 153 D CB 1.282 42.087 40.800 0.008 0.000 1.407 153 D HN 0.387 nan 8.370 nan 0.000 0.591 154 R N -1.105 119.396 120.500 0.003 0.000 2.339 154 R HA 0.079 4.419 4.340 -0.001 0.000 0.199 154 R C 0.938 177.238 176.300 0.001 0.000 1.018 154 R CA 1.197 57.298 56.100 0.001 0.000 1.036 154 R CB -0.435 29.865 30.300 -0.000 0.000 0.899 154 R HN 0.675 nan 8.270 nan 0.000 0.473 155 T N -2.839 111.717 114.554 0.004 0.000 3.040 155 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 155 T C 0.589 175.292 174.700 0.005 0.000 1.058 155 T CA -0.333 61.771 62.100 0.006 0.000 0.988 155 T CB 0.214 69.089 68.868 0.011 0.000 0.993 155 T HN -0.003 nan 8.240 nan 0.000 0.519 156 L N 0.000 121.224 121.223 0.002 0.000 2.949 156 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 156 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 156 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502