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 1slx_1_A DATA FIRST_RESID 10 DATA SEQUENCE IAPYPQAEKG MKRQVIQLTP QEDESTLKVE LLIGQTLEVD cNLHRLGGKL DATA SEQUENCE ENKTLEGWGY DYYVFDKVSS PVSTMMHcPD XXKEKKFVTA YLGDAGMLRY DATA SEQUENCE NSKLPIVVYT PDNVDVKYRV WKAEEKIDNA VVR 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.226 176.117 0.181 0.000 1.063 10 I CA 0.000 61.464 61.300 0.274 0.000 1.566 10 I CB 0.000 38.049 38.000 0.082 0.000 1.214 11 A N 3.763 126.662 122.820 0.132 0.000 1.657 11 A HA 0.630 4.948 4.320 -0.003 0.000 0.202 11 A C -0.815 176.646 177.584 -0.204 0.000 1.712 11 A CA 1.116 53.122 52.037 -0.053 0.000 1.203 11 A CB -0.595 18.362 19.000 -0.072 0.000 1.093 11 A HN 0.713 nan 8.150 nan 0.000 0.507 12 P HA 0.148 nan 4.420 nan 0.000 0.235 12 P C -0.556 176.446 177.300 -0.498 0.000 1.177 12 P CA 0.331 63.036 63.100 -0.658 0.000 0.785 12 P CB -0.137 30.697 31.700 -1.442 0.000 0.885 13 Y N 2.373 122.521 120.300 -0.253 0.000 2.620 13 Y HA 0.103 4.651 4.550 -0.003 0.000 0.330 13 Y C -1.306 174.497 175.900 -0.161 0.000 1.186 13 Y CA -2.731 55.253 58.100 -0.193 0.000 1.467 13 Y CB -1.074 37.337 38.460 -0.081 0.000 1.262 13 Y HN 0.053 nan 8.280 nan 0.000 0.550 14 P HA 0.003 nan 4.420 nan 0.000 0.271 14 P C -0.831 176.391 177.300 -0.131 0.000 1.220 14 P CA -0.224 62.787 63.100 -0.149 0.000 0.768 14 P CB 0.784 32.331 31.700 -0.255 0.000 0.848 15 Q N 1.152 120.908 119.800 -0.073 0.000 2.392 15 Q HA 0.314 4.652 4.340 -0.003 0.000 0.262 15 Q C 0.456 176.386 176.000 -0.117 0.000 1.003 15 Q CA -0.347 55.441 55.803 -0.025 0.000 0.888 15 Q CB 0.485 29.222 28.738 -0.002 0.000 1.260 15 Q HN 0.569 nan 8.270 nan 0.000 0.435 16 A N 2.575 125.386 122.820 -0.016 0.000 2.566 16 A HA -0.076 4.242 4.320 -0.003 0.000 0.245 16 A C 0.224 177.771 177.584 -0.062 0.000 1.056 16 A CA 0.228 52.236 52.037 -0.048 0.000 0.757 16 A CB -0.039 19.044 19.000 0.139 0.000 0.979 16 A HN 0.764 nan 8.150 nan 0.000 0.508 17 E N 1.840 121.981 120.200 -0.098 0.000 2.404 17 E HA 0.411 4.759 4.350 -0.003 0.000 0.261 17 E C 0.758 177.350 176.600 -0.014 0.000 1.074 17 E CA 0.076 56.441 56.400 -0.058 0.000 0.917 17 E CB 0.357 30.018 29.700 -0.065 0.000 0.965 17 E HN 0.771 nan 8.360 nan 0.000 0.433 18 K N 1.698 122.094 120.400 -0.008 0.000 2.504 18 K HA 0.152 4.470 4.320 -0.003 0.000 0.278 18 K C 0.983 177.593 176.600 0.016 0.000 1.025 18 K CA 0.570 56.861 56.287 0.006 0.000 1.093 18 K CB -0.697 31.805 32.500 0.003 0.000 0.873 18 K HN 0.902 nan 8.250 nan 0.000 0.483 19 G N 0.440 109.256 108.800 0.027 0.000 2.194 19 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.236 19 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.236 19 G C 0.293 175.226 174.900 0.055 0.000 0.987 19 G CA 0.478 45.600 45.100 0.037 0.000 0.635 19 G HN 0.754 nan 8.290 nan 0.000 0.520 20 M N -0.532 119.104 119.600 0.060 0.000 2.719 20 M HA 0.667 5.146 4.480 -0.003 0.000 0.291 20 M C -0.304 176.059 176.300 0.105 0.000 1.264 20 M CA -0.896 54.460 55.300 0.095 0.000 0.811 20 M CB 2.472 35.137 32.600 0.109 0.000 1.756 20 M HN 0.274 nan 8.290 nan 0.000 0.464 21 K N 0.297 120.786 120.400 0.149 0.000 2.536 21 K HA 0.664 4.982 4.320 -0.003 0.000 0.269 21 K C -1.524 175.195 176.600 0.199 0.000 0.965 21 K CA -1.100 55.273 56.287 0.143 0.000 0.860 21 K CB 2.629 35.178 32.500 0.083 0.000 1.423 21 K HN 0.661 nan 8.250 nan 0.000 0.438 22 R N 1.508 122.098 120.500 0.150 0.000 2.312 22 R HA 0.175 4.513 4.340 -0.003 0.000 0.311 22 R C -0.914 175.327 176.300 -0.099 0.000 1.004 22 R CA -0.324 55.766 56.100 -0.017 0.000 0.902 22 R CB 1.158 31.484 30.300 0.044 0.000 1.073 22 R HN 0.666 nan 8.270 nan 0.000 0.457 23 Q N 3.788 123.470 119.800 -0.196 0.000 2.339 23 Q HA 0.281 4.619 4.340 -0.003 0.000 0.268 23 Q C -1.105 174.786 176.000 -0.182 0.000 1.027 23 Q CA -0.805 54.918 55.803 -0.134 0.000 0.759 23 Q CB 2.531 31.215 28.738 -0.089 0.000 1.244 23 Q HN 0.361 nan 8.270 nan 0.000 0.464 24 V N 4.360 124.186 119.914 -0.146 0.000 2.407 24 V HA 0.389 4.507 4.120 -0.003 0.000 0.278 24 V C -0.207 175.810 176.094 -0.129 0.000 1.037 24 V CA -0.515 61.688 62.300 -0.163 0.000 0.900 24 V CB 1.019 32.762 31.823 -0.133 0.000 0.983 24 V HN 0.585 nan 8.190 nan 0.000 0.459 25 I N 4.914 125.373 120.570 -0.185 0.000 2.406 25 I HA 0.447 4.616 4.170 -0.003 0.000 0.290 25 I C 0.064 176.025 176.117 -0.261 0.000 0.999 25 I CA 0.041 61.194 61.300 -0.246 0.000 1.124 25 I CB 1.651 39.375 38.000 -0.460 0.000 1.289 25 I HN 0.568 nan 8.210 nan 0.000 0.441 26 Q N 6.120 125.801 119.800 -0.198 0.000 2.337 26 Q HA 0.684 5.022 4.340 -0.003 0.000 0.266 26 Q C -1.265 174.633 176.000 -0.170 0.000 1.023 26 Q CA -0.878 54.828 55.803 -0.161 0.000 0.829 26 Q CB 2.975 31.667 28.738 -0.077 0.000 1.306 26 Q HN 0.504 nan 8.270 nan 0.000 0.449 27 L N 0.881 121.987 121.223 -0.196 0.000 2.331 27 L HA 0.494 4.832 4.340 -0.003 0.000 0.275 27 L C 0.189 177.077 176.870 0.030 0.000 1.022 27 L CA -0.712 54.032 54.840 -0.159 0.000 0.812 27 L CB 1.780 43.522 42.059 -0.527 0.000 1.257 27 L HN 0.487 nan 8.230 nan 0.000 0.435 28 T N 2.567 117.209 114.554 0.145 0.000 2.832 28 T HA 0.248 4.597 4.350 -0.003 0.000 0.296 28 T C -2.330 172.491 174.700 0.202 0.000 0.968 28 T CA -0.890 61.295 62.100 0.142 0.000 1.107 28 T CB 1.020 69.959 68.868 0.119 0.000 0.916 28 T HN 0.291 nan 8.240 nan 0.000 0.517 29 P HA 0.120 nan 4.420 nan 0.000 0.267 29 P C -0.485 176.844 177.300 0.048 0.000 1.200 29 P CA -0.121 63.045 63.100 0.109 0.000 0.772 29 P CB 0.473 32.212 31.700 0.065 0.000 0.855 30 Q N 1.334 121.127 119.800 -0.012 0.000 2.389 30 Q HA 0.190 4.528 4.340 -0.003 0.000 0.277 30 Q C 0.872 176.833 176.000 -0.065 0.000 1.082 30 Q CA -0.694 55.057 55.803 -0.087 0.000 0.810 30 Q CB 1.846 30.433 28.738 -0.251 0.000 1.374 30 Q HN 0.447 nan 8.270 nan 0.000 0.422 31 E N 0.925 121.093 120.200 -0.053 0.000 2.026 31 E HA -0.207 4.141 4.350 -0.003 0.000 0.206 31 E C -0.054 176.523 176.600 -0.038 0.000 1.028 31 E CA 1.448 57.827 56.400 -0.035 0.000 0.845 31 E CB 0.235 29.917 29.700 -0.030 0.000 0.772 31 E HN 0.400 nan 8.360 nan 0.000 0.462 32 D N 0.147 120.515 120.400 -0.053 0.000 2.493 32 D HA 0.061 4.700 4.640 -0.003 0.000 0.235 32 D C -0.568 175.687 176.300 -0.074 0.000 1.117 32 D CA 0.047 54.020 54.000 -0.045 0.000 0.930 32 D CB 0.414 41.195 40.800 -0.032 0.000 1.010 32 D HN 0.046 nan 8.370 nan 0.000 0.514 33 E N 0.440 120.598 120.200 -0.070 0.000 2.438 33 E HA 0.017 4.365 4.350 -0.003 0.000 0.192 33 E C 0.970 177.560 176.600 -0.017 0.000 1.110 33 E CA 0.068 56.414 56.400 -0.091 0.000 0.893 33 E CB 0.378 30.065 29.700 -0.022 0.000 0.990 33 E HN 0.244 nan 8.360 nan 0.000 0.490 34 S N -0.107 115.586 115.700 -0.012 0.000 2.503 34 S HA -0.040 4.428 4.470 -0.003 0.000 0.217 34 S C 1.204 175.809 174.600 0.009 0.000 0.999 34 S CA 0.399 58.605 58.200 0.010 0.000 0.914 34 S CB 0.391 63.595 63.200 0.008 0.000 0.782 34 S HN 0.256 nan 8.310 nan 0.000 0.520 35 T N 0.830 115.379 114.554 -0.008 0.000 3.444 35 T HA 0.708 5.056 4.350 -0.003 0.000 0.265 35 T C -0.362 174.336 174.700 -0.002 0.000 1.537 35 T CA -0.429 61.673 62.100 0.003 0.000 1.530 35 T CB -0.189 68.679 68.868 -0.000 0.000 0.958 35 T HN 0.065 nan 8.240 nan 0.000 0.684 36 L N 0.047 121.282 121.223 0.020 0.000 2.720 36 L HA 0.733 5.071 4.340 -0.003 0.000 0.261 36 L C -1.099 175.869 176.870 0.164 0.000 1.046 36 L CA -1.178 53.692 54.840 0.049 0.000 0.886 36 L CB 2.838 44.796 42.059 -0.168 0.000 1.493 36 L HN 0.196 nan 8.230 nan 0.000 0.407 37 K N -0.074 120.488 120.400 0.270 0.000 2.587 37 K HA 0.591 4.910 4.320 -0.003 0.000 0.276 37 K C -1.932 174.848 176.600 0.300 0.000 0.956 37 K CA -0.550 55.880 56.287 0.239 0.000 0.857 37 K CB 2.893 35.462 32.500 0.114 0.000 1.431 37 K HN 0.204 nan 8.250 nan 0.000 0.420 38 V N 2.043 122.052 119.914 0.158 0.000 2.384 38 V HA 0.325 4.443 4.120 -0.003 0.000 0.287 38 V C -0.644 175.500 176.094 0.082 0.000 1.020 38 V CA -0.546 61.831 62.300 0.128 0.000 0.850 38 V CB 1.488 33.261 31.823 -0.083 0.000 0.987 38 V HN 0.697 nan 8.190 nan 0.000 0.436 39 E N 5.305 125.629 120.200 0.207 0.000 2.113 39 E HA 0.481 4.830 4.350 -0.003 0.000 0.273 39 E C -1.169 175.511 176.600 0.134 0.000 0.924 39 E CA -0.602 55.882 56.400 0.139 0.000 0.764 39 E CB 1.223 31.118 29.700 0.325 0.000 1.104 39 E HN 0.606 nan 8.360 nan 0.000 0.406 40 L N 5.247 126.484 121.223 0.023 0.000 2.371 40 L HA 0.329 4.667 4.340 -0.003 0.000 0.272 40 L C -0.265 176.624 176.870 0.033 0.000 1.124 40 L CA -0.543 54.307 54.840 0.016 0.000 0.816 40 L CB 0.675 42.678 42.059 -0.093 0.000 1.129 40 L HN 0.507 nan 8.230 nan 0.000 0.448 41 L N 5.527 126.792 121.223 0.070 0.000 2.345 41 L HA 0.514 4.853 4.340 -0.003 0.000 0.274 41 L C -0.626 176.294 176.870 0.084 0.000 0.999 41 L CA -0.210 54.690 54.840 0.101 0.000 0.849 41 L CB 1.481 43.677 42.059 0.228 0.000 1.220 41 L HN 0.500 nan 8.230 nan 0.000 0.422 42 I N 2.834 123.338 120.570 -0.110 0.000 2.354 42 I HA 0.717 4.885 4.170 -0.003 0.000 0.286 42 I C 0.529 176.431 176.117 -0.358 0.000 1.007 42 I CA -0.144 60.977 61.300 -0.298 0.000 1.167 42 I CB 1.604 39.129 38.000 -0.790 0.000 1.320 42 I HN 0.715 nan 8.210 nan 0.000 0.458 43 G N 5.032 113.689 108.800 -0.238 0.000 2.664 43 G HA2 0.576 4.535 3.960 -0.003 0.000 0.303 43 G HA3 0.576 4.535 3.960 -0.003 0.000 0.303 43 G C -1.778 173.056 174.900 -0.109 0.000 1.243 43 G CA -0.414 44.434 45.100 -0.418 0.000 0.826 43 G HN 0.434 nan 8.290 nan 0.000 0.498 44 Q N -0.239 119.461 119.800 -0.166 0.000 2.389 44 Q HA 0.518 4.856 4.340 -0.003 0.000 0.277 44 Q C -1.143 174.962 176.000 0.175 0.000 1.082 44 Q CA -0.858 55.016 55.803 0.117 0.000 0.810 44 Q CB 2.469 31.243 28.738 0.061 0.000 1.374 44 Q HN 0.654 nan 8.270 nan 0.000 0.422 45 T N 0.688 115.412 114.554 0.283 0.000 2.729 45 T HA 0.637 4.985 4.350 -0.003 0.000 0.296 45 T C -0.145 174.608 174.700 0.087 0.000 0.928 45 T CA -0.420 61.813 62.100 0.222 0.000 1.045 45 T CB 0.014 68.980 68.868 0.162 0.000 0.902 45 T HN 0.333 nan 8.240 nan 0.000 0.500 46 L N 1.880 123.126 121.223 0.038 0.000 2.376 46 L HA 0.512 4.851 4.340 -0.003 0.000 0.258 46 L C -0.143 176.703 176.870 -0.039 0.000 1.013 46 L CA -1.282 53.555 54.840 -0.005 0.000 0.822 46 L CB 2.455 44.501 42.059 -0.022 0.000 1.388 46 L HN 0.580 nan 8.230 nan 0.000 0.413 47 E N 1.597 121.773 120.200 -0.041 0.000 2.152 47 E HA 0.411 4.759 4.350 -0.003 0.000 0.285 47 E C -0.740 175.802 176.600 -0.098 0.000 1.043 47 E CA -0.362 56.006 56.400 -0.053 0.000 0.839 47 E CB 1.569 31.252 29.700 -0.029 0.000 1.069 47 E HN 0.367 nan 8.360 nan 0.000 0.399 48 V N -0.150 119.675 119.914 -0.149 0.000 3.155 48 V HA 0.395 4.513 4.120 -0.003 0.000 0.313 48 V C 0.161 176.184 176.094 -0.118 0.000 1.162 48 V CA -0.856 61.300 62.300 -0.240 0.000 1.048 48 V CB 1.756 33.185 31.823 -0.656 0.000 1.092 48 V HN 0.596 nan 8.190 nan 0.000 0.447 49 D N 0.858 121.229 120.400 -0.048 0.000 1.966 49 D HA -0.003 4.635 4.640 -0.003 0.000 0.292 49 D C 1.210 177.516 176.300 0.009 0.000 1.078 49 D CA 1.690 55.694 54.000 0.006 0.000 0.850 49 D CB -0.664 40.164 40.800 0.047 0.000 1.006 49 D HN 1.088 nan 8.370 nan 0.000 0.362 50 c N -2.657 115.971 118.600 0.047 0.000 3.911 50 c HA 0.455 5.024 4.570 -0.003 0.000 0.318 50 c C -0.080 174.054 174.090 0.074 0.000 1.643 50 c CA -0.766 55.585 56.329 0.037 0.000 1.845 50 c CB -1.267 41.245 42.510 0.004 0.000 2.981 50 c HN 0.139 nan 8.230 nan 0.000 0.656 51 N N 1.656 120.439 118.700 0.137 0.000 2.483 51 N HA 0.460 5.198 4.740 -0.003 0.000 0.269 51 N C -0.568 175.054 175.510 0.187 0.000 1.209 51 N CA -0.076 53.040 53.050 0.110 0.000 0.969 51 N CB 0.875 39.385 38.487 0.039 0.000 1.173 51 N HN 0.461 nan 8.380 nan 0.000 0.475 52 L N 2.169 123.433 121.223 0.067 0.000 2.410 52 L HA 0.087 4.425 4.340 -0.003 0.000 0.273 52 L C -0.172 176.709 176.870 0.018 0.000 1.144 52 L CA 0.158 55.044 54.840 0.077 0.000 0.863 52 L CB -0.106 41.958 42.059 0.010 0.000 1.140 52 L HN 0.339 nan 8.230 nan 0.000 0.463 53 H N 2.779 121.840 119.070 -0.015 0.000 2.505 53 H HA 0.467 5.022 4.556 -0.003 0.000 0.338 53 H C -0.553 174.762 175.328 -0.022 0.000 1.057 53 H CA -0.592 55.446 56.048 -0.016 0.000 1.202 53 H CB 1.393 31.146 29.762 -0.016 0.000 1.466 53 H HN 0.397 nan 8.280 nan 0.000 0.499 54 R N 3.741 124.272 120.500 0.052 0.000 2.393 54 R HA 0.356 4.695 4.340 -0.003 0.000 0.315 54 R C -1.200 175.131 176.300 0.052 0.000 0.952 54 R CA -1.018 55.105 56.100 0.038 0.000 0.842 54 R CB 0.899 31.201 30.300 0.004 0.000 1.163 54 R HN 0.456 nan 8.270 nan 0.000 0.450 55 L N 3.029 124.285 121.223 0.055 0.000 2.439 55 L HA 0.563 4.901 4.340 -0.003 0.000 0.261 55 L C 0.028 176.961 176.870 0.105 0.000 1.153 55 L CA 0.344 55.225 54.840 0.068 0.000 0.808 55 L CB 1.544 43.626 42.059 0.038 0.000 1.126 55 L HN 0.776 nan 8.230 nan 0.000 0.460 56 G N 0.704 109.567 108.800 0.106 0.000 2.441 56 G HA2 0.729 4.687 3.960 -0.003 0.000 0.334 56 G HA3 0.729 4.687 3.960 -0.003 0.000 0.334 56 G C -0.637 174.323 174.900 0.099 0.000 1.161 56 G CA -0.129 45.027 45.100 0.093 0.000 0.935 56 G HN 1.126 nan 8.290 nan 0.000 0.488 57 G N -0.717 108.074 108.800 -0.014 0.000 2.359 57 G HA2 0.455 4.413 3.960 -0.003 0.000 0.293 57 G HA3 0.455 4.413 3.960 -0.003 0.000 0.293 57 G C -1.608 173.052 174.900 -0.401 0.000 1.300 57 G CA -0.512 44.407 45.100 -0.302 0.000 0.888 57 G HN 0.791 nan 8.290 nan 0.000 0.541 58 K N -0.746 119.203 120.400 -0.751 0.000 2.543 58 K HA 0.619 4.937 4.320 -0.003 0.000 0.255 58 K C -1.734 174.632 176.600 -0.390 0.000 0.934 58 K CA -0.845 55.202 56.287 -0.400 0.000 0.810 58 K CB 2.179 34.559 32.500 -0.200 0.000 1.315 58 K HN 0.637 nan 8.250 nan 0.000 0.433 59 L N 3.203 124.399 121.223 -0.045 0.000 2.275 59 L HA 0.425 4.763 4.340 -0.003 0.000 0.288 59 L C -0.760 176.163 176.870 0.088 0.000 1.046 59 L CA 0.300 55.228 54.840 0.147 0.000 0.805 59 L CB 1.245 43.455 42.059 0.252 0.000 1.193 59 L HN 0.711 nan 8.230 nan 0.000 0.426 60 E N 4.499 124.762 120.200 0.105 0.000 2.176 60 E HA 0.234 4.582 4.350 -0.003 0.000 0.267 60 E C -1.083 175.547 176.600 0.050 0.000 0.893 60 E CA -0.466 55.967 56.400 0.055 0.000 0.761 60 E CB 1.026 30.736 29.700 0.016 0.000 1.133 60 E HN 0.712 nan 8.360 nan 0.000 0.409 61 N N 4.689 123.390 118.700 0.002 0.000 2.462 61 N HA 0.150 4.889 4.740 -0.003 0.000 0.242 61 N C -1.013 174.315 175.510 -0.303 0.000 1.010 61 N CA -0.323 52.630 53.050 -0.161 0.000 0.939 61 N CB 0.511 38.980 38.487 -0.030 0.000 1.127 61 N HN 0.311 nan 8.380 nan 0.000 0.509 62 K N 1.498 121.564 120.400 -0.557 0.000 2.118 62 K HA 0.308 4.626 4.320 -0.003 0.000 0.254 62 K C -0.109 176.106 176.600 -0.643 0.000 0.961 62 K CA -0.717 55.206 56.287 -0.606 0.000 0.876 62 K CB 1.635 33.666 32.500 -0.783 0.000 1.077 62 K HN 0.468 nan 8.250 nan 0.000 0.440 63 T N -0.637 113.741 114.554 -0.293 0.000 2.928 63 T HA 0.347 4.695 4.350 -0.003 0.000 0.284 63 T C -0.314 174.448 174.700 0.103 0.000 1.008 63 T CA -0.945 61.106 62.100 -0.083 0.000 1.057 63 T CB 0.897 69.762 68.868 -0.005 0.000 1.018 63 T HN 0.238 nan 8.240 nan 0.000 0.493 64 L N 2.204 123.574 121.223 0.245 0.000 2.261 64 L HA 0.333 4.672 4.340 -0.003 0.000 0.289 64 L C 0.530 177.535 176.870 0.225 0.000 1.059 64 L CA -0.415 54.608 54.840 0.305 0.000 0.816 64 L CB 0.307 42.518 42.059 0.253 0.000 1.191 64 L HN 0.859 nan 8.230 nan 0.000 0.431 65 E N 4.305 124.622 120.200 0.195 0.000 2.608 65 E HA 0.143 4.491 4.350 -0.003 0.000 0.259 65 E C 1.118 177.854 176.600 0.226 0.000 0.951 65 E CA 0.942 57.439 56.400 0.161 0.000 0.945 65 E CB 0.263 30.034 29.700 0.119 0.000 0.916 65 E HN 0.970 nan 8.360 nan 0.000 0.477 66 G N 3.487 112.358 108.800 0.118 0.000 2.189 66 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.267 66 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.267 66 G C 0.133 174.934 174.900 -0.165 0.000 0.975 66 G CA 0.656 45.753 45.100 -0.005 0.000 0.644 66 G HN 0.713 nan 8.290 nan 0.000 0.537 67 W N -1.790 119.416 121.300 -0.155 0.000 3.728 67 W HA 0.444 5.102 4.660 -0.003 0.000 0.210 67 W C 1.841 178.294 176.519 -0.110 0.000 1.105 67 W CA 0.811 57.973 57.345 -0.305 0.000 1.561 67 W CB -0.050 29.002 29.460 -0.681 0.000 0.718 67 W HN 1.170 nan 8.180 nan 0.000 0.847 68 G N -0.086 108.865 108.800 0.252 0.000 2.136 68 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.242 68 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.242 68 G C -0.292 174.862 174.900 0.423 0.000 0.989 68 G CA -0.010 45.247 45.100 0.261 0.000 0.682 68 G HN 0.064 nan 8.290 nan 0.000 0.522 69 Y N 0.971 121.389 120.300 0.197 0.000 2.316 69 Y HA 0.569 5.117 4.550 -0.003 0.000 0.324 69 Y C 0.642 176.641 175.900 0.164 0.000 1.267 69 Y CA -1.706 56.506 58.100 0.186 0.000 1.311 69 Y CB 0.799 39.355 38.460 0.162 0.000 1.267 69 Y HN 0.091 nan 8.280 nan 0.000 0.516 70 D N 1.184 121.735 120.400 0.252 0.000 2.362 70 D HA 0.279 4.917 4.640 -0.003 0.000 0.247 70 D C -1.283 174.975 176.300 -0.070 0.000 1.050 70 D CA -0.197 53.789 54.000 -0.024 0.000 0.839 70 D CB 1.872 42.549 40.800 -0.206 0.000 1.283 70 D HN 0.488 nan 8.370 nan 0.000 0.477 71 Y N -0.644 119.468 120.300 -0.313 0.000 2.457 71 Y HA 0.608 5.156 4.550 -0.003 0.000 0.343 71 Y C -1.711 173.953 175.900 -0.393 0.000 0.994 71 Y CA -1.293 56.650 58.100 -0.263 0.000 1.031 71 Y CB 0.757 39.245 38.460 0.047 0.000 1.246 71 Y HN 0.146 nan 8.280 nan 0.000 0.449 72 Y N 2.654 123.015 120.300 0.101 0.000 2.331 72 Y HA 0.593 5.142 4.550 -0.003 0.000 0.338 72 Y C -0.609 175.419 175.900 0.214 0.000 0.992 72 Y CA -1.602 56.541 58.100 0.072 0.000 1.121 72 Y CB 1.824 40.300 38.460 0.027 0.000 1.184 72 Y HN 0.537 nan 8.280 nan 0.000 0.469 73 V N 5.238 125.351 119.914 0.332 0.000 2.318 73 V HA 0.173 4.291 4.120 -0.003 0.000 0.271 73 V C -0.646 175.621 176.094 0.288 0.000 1.030 73 V CA -0.772 61.746 62.300 0.363 0.000 0.844 73 V CB 0.283 32.286 31.823 0.299 0.000 1.015 73 V HN 0.618 nan 8.190 nan 0.000 0.460 74 F N 7.171 127.218 119.950 0.163 0.000 2.390 74 F HA 0.545 5.071 4.527 -0.003 0.000 0.361 74 F C 0.325 176.183 175.800 0.096 0.000 1.124 74 F CA -0.375 57.689 58.000 0.106 0.000 1.149 74 F CB 0.375 39.427 39.000 0.086 0.000 1.160 74 F HN 0.703 nan 8.300 nan 0.000 0.501 75 D N 4.120 124.359 120.400 -0.269 0.000 2.758 75 D HA 0.284 4.923 4.640 -0.003 0.000 0.279 75 D C -1.022 175.095 176.300 -0.305 0.000 1.111 75 D CA -0.722 53.179 54.000 -0.164 0.000 1.109 75 D CB 1.293 42.071 40.800 -0.037 0.000 1.428 75 D HN 0.505 nan 8.370 nan 0.000 0.586 76 K N -0.280 120.037 120.400 -0.140 0.000 3.239 76 K HA -0.087 4.231 4.320 -0.003 0.000 0.270 76 K C -0.554 175.975 176.600 -0.118 0.000 1.049 76 K CA 0.140 56.357 56.287 -0.116 0.000 0.769 76 K CB -1.723 30.702 32.500 -0.125 0.000 1.305 76 K HN 0.323 nan 8.250 nan 0.000 0.469 77 V N 1.519 121.408 119.914 -0.042 0.000 2.614 77 V HA 0.230 4.349 4.120 -0.003 0.000 0.291 77 V C 0.857 176.977 176.094 0.043 0.000 1.049 77 V CA 0.113 62.441 62.300 0.046 0.000 1.038 77 V CB 1.545 33.465 31.823 0.162 0.000 0.980 77 V HN 0.512 nan 8.190 nan 0.000 0.481 78 S N 2.455 118.187 115.700 0.053 0.000 2.570 78 S HA 0.597 5.065 4.470 -0.003 0.000 0.286 78 S C -0.401 174.232 174.600 0.056 0.000 1.099 78 S CA -0.770 57.455 58.200 0.042 0.000 0.913 78 S CB 1.698 64.913 63.200 0.025 0.000 1.085 78 S HN 0.588 nan 8.310 nan 0.000 0.480 79 S N 2.713 118.441 115.700 0.048 0.000 2.566 79 S HA 0.257 4.726 4.470 -0.003 0.000 0.280 79 S C -2.373 172.261 174.600 0.057 0.000 1.343 79 S CA -0.316 57.917 58.200 0.054 0.000 1.036 79 S CB -0.612 62.617 63.200 0.048 0.000 0.866 79 S HN 0.651 nan 8.310 nan 0.000 0.526 80 P HA 0.170 nan 4.420 nan 0.000 0.271 80 P C -0.377 176.943 177.300 0.033 0.000 1.220 80 P CA -0.459 62.692 63.100 0.086 0.000 0.768 80 P CB 0.271 32.083 31.700 0.186 0.000 0.848 81 V N 1.005 120.907 119.914 -0.019 0.000 2.863 81 V HA 0.754 4.873 4.120 -0.003 0.000 0.307 81 V C -0.004 175.971 176.094 -0.199 0.000 1.061 81 V CA -0.187 62.067 62.300 -0.076 0.000 1.024 81 V CB 1.455 33.248 31.823 -0.051 0.000 1.049 81 V HN 0.483 nan 8.190 nan 0.000 0.471 82 S N 0.450 116.004 115.700 -0.244 0.000 2.685 82 S HA 0.702 5.170 4.470 -0.003 0.000 0.282 82 S C -0.292 174.194 174.600 -0.190 0.000 1.159 82 S CA -0.259 57.720 58.200 -0.367 0.000 0.833 82 S CB 2.039 64.843 63.200 -0.659 0.000 1.151 82 S HN 1.221 nan 8.310 nan 0.000 0.485 83 T N 0.467 114.926 114.554 -0.158 0.000 2.856 83 T HA 0.374 4.722 4.350 -0.003 0.000 0.292 83 T C 0.408 175.074 174.700 -0.056 0.000 0.980 83 T CA -0.700 61.352 62.100 -0.080 0.000 1.091 83 T CB 0.183 69.021 68.868 -0.051 0.000 0.936 83 T HN 0.397 nan 8.240 nan 0.000 0.503 84 M N 3.667 123.248 119.600 -0.032 0.000 3.435 84 M HA 0.216 4.694 4.480 -0.003 0.000 0.205 84 M C 0.228 176.539 176.300 0.019 0.000 1.324 84 M CA 0.072 55.367 55.300 -0.008 0.000 1.455 84 M CB -1.640 30.954 32.600 -0.010 0.000 1.240 84 M HN 0.787 nan 8.290 nan 0.000 0.477 85 M N -1.185 118.433 119.600 0.030 0.000 2.494 85 M HA 0.422 4.900 4.480 -0.003 0.000 0.300 85 M C -0.589 175.784 176.300 0.121 0.000 1.189 85 M CA -0.440 54.896 55.300 0.060 0.000 0.982 85 M CB 1.726 34.351 32.600 0.041 0.000 1.534 85 M HN 0.190 nan 8.290 nan 0.000 0.488 86 H N 0.288 119.360 119.070 0.005 0.000 2.467 86 H HA 0.485 5.039 4.556 -0.002 0.000 0.331 86 H C -1.463 173.872 175.328 0.012 0.000 1.120 86 H CA -0.704 55.349 56.048 0.008 0.000 1.270 86 H CB 1.266 31.031 29.762 0.006 0.000 1.466 86 H HN 0.855 nan 8.280 nan 0.000 0.504 87 c N 5.864 124.226 118.600 -0.397 0.000 2.507 87 c HA 0.364 4.932 4.570 -0.003 0.000 0.319 87 c C -2.091 171.781 174.090 -0.363 0.000 1.208 87 c CA -1.325 54.843 56.329 -0.269 0.000 1.619 87 c CB 1.500 43.925 42.510 -0.143 0.000 2.230 87 c HN 0.681 nan 8.230 nan 0.000 0.492 88 P HA 0.426 nan 4.420 nan 0.000 0.285 88 P C -1.065 176.175 177.300 -0.099 0.000 1.259 88 P CA 0.214 63.237 63.100 -0.129 0.000 0.794 88 P CB 1.153 32.816 31.700 -0.062 0.000 0.940 93 E N 0.763 120.942 120.200 -0.034 0.000 2.393 93 E HA 0.380 4.729 4.350 -0.003 0.000 0.273 93 E C -1.529 175.050 176.600 -0.036 0.000 0.918 93 E CA -1.379 55.004 56.400 -0.029 0.000 0.773 93 E CB 2.159 31.846 29.700 -0.023 0.000 1.275 93 E HN 0.595 nan 8.360 nan 0.000 0.451 94 K N 1.910 122.296 120.400 -0.022 0.000 2.258 94 K HA 0.435 4.753 4.320 -0.003 0.000 0.284 94 K C -0.556 176.042 176.600 -0.002 0.000 1.051 94 K CA -0.663 55.615 56.287 -0.015 0.000 0.923 94 K CB 1.041 33.538 32.500 -0.004 0.000 1.046 94 K HN 0.243 nan 8.250 nan 0.000 0.474 95 K N 2.823 123.225 120.400 0.003 0.000 2.508 95 K HA 0.283 4.601 4.320 -0.003 0.000 0.260 95 K C -1.422 175.239 176.600 0.103 0.000 0.949 95 K CA -0.882 55.428 56.287 0.039 0.000 0.834 95 K CB 1.350 33.851 32.500 0.001 0.000 1.365 95 K HN 0.614 nan 8.250 nan 0.000 0.437 96 F N 2.797 122.728 119.950 -0.032 0.000 2.439 96 F HA 0.159 4.684 4.527 -0.004 0.000 0.356 96 F C -0.229 175.564 175.800 -0.012 0.000 1.161 96 F CA -0.744 57.240 58.000 -0.026 0.000 1.151 96 F CB 0.111 39.093 39.000 -0.029 0.000 1.222 96 F HN 0.050 nan 8.300 nan 0.000 0.558 97 V N 6.371 126.111 119.914 -0.290 0.000 2.387 97 V HA 0.158 4.277 4.120 -0.003 0.000 0.260 97 V C 0.471 176.253 176.094 -0.521 0.000 1.054 97 V CA -0.241 61.890 62.300 -0.281 0.000 0.967 97 V CB 0.246 31.999 31.823 -0.117 0.000 1.036 97 V HN 0.743 nan 8.190 nan 0.000 0.481 98 T N 4.365 118.629 114.554 -0.483 0.000 2.922 98 T HA 0.637 4.985 4.350 -0.003 0.000 0.285 98 T C 0.409 175.020 174.700 -0.148 0.000 1.005 98 T CA -0.209 61.622 62.100 -0.448 0.000 1.061 98 T CB 1.632 70.307 68.868 -0.322 0.000 1.007 98 T HN 0.841 nan 8.240 nan 0.000 0.502 99 A N 1.641 124.411 122.820 -0.084 0.000 2.340 99 A HA 0.434 4.753 4.320 -0.003 0.000 0.268 99 A C -0.609 177.056 177.584 0.136 0.000 1.100 99 A CA -0.506 51.587 52.037 0.092 0.000 0.803 99 A CB -0.062 19.090 19.000 0.253 0.000 1.043 99 A HN 0.853 nan 8.150 nan 0.000 0.488 100 Y N 3.853 124.185 120.300 0.054 0.000 2.616 100 Y HA 0.222 4.770 4.550 -0.003 0.000 0.350 100 Y C 0.395 176.336 175.900 0.067 0.000 1.119 100 Y CA -0.858 57.269 58.100 0.044 0.000 1.467 100 Y CB 0.257 38.734 38.460 0.029 0.000 1.287 100 Y HN 0.459 nan 8.280 nan 0.000 0.504 101 L N 5.582 126.668 121.223 -0.229 0.000 2.650 101 L HA 0.108 4.447 4.340 -0.003 0.000 0.235 101 L C 1.646 178.276 176.870 -0.400 0.000 1.149 101 L CA 1.066 55.787 54.840 -0.197 0.000 0.887 101 L CB -1.954 40.057 42.059 -0.080 0.000 1.021 101 L HN 1.000 nan 8.230 nan 0.000 0.441 102 G N 0.502 108.732 108.800 -0.950 0.000 2.596 102 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.295 102 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.295 102 G C 0.857 175.531 174.900 -0.376 0.000 1.240 102 G CA 0.449 45.092 45.100 -0.762 0.000 0.985 102 G HN 0.290 nan 8.290 nan 0.000 0.555 103 D N 0.923 121.199 120.400 -0.207 0.000 2.305 103 D HA 0.221 4.859 4.640 -0.003 0.000 0.206 103 D C 2.484 178.708 176.300 -0.126 0.000 0.974 103 D CA 0.997 54.908 54.000 -0.148 0.000 0.871 103 D CB -0.242 40.502 40.800 -0.094 0.000 0.947 103 D HN 0.691 nan 8.370 nan 0.000 0.516 104 A N 0.443 123.199 122.820 -0.106 0.000 2.236 104 A HA 0.228 4.547 4.320 -0.003 0.000 0.214 104 A C 1.697 179.227 177.584 -0.090 0.000 1.287 104 A CA 0.724 52.721 52.037 -0.066 0.000 0.909 104 A CB -0.443 18.544 19.000 -0.022 0.000 0.839 104 A HN 0.214 nan 8.150 nan 0.000 0.486 105 G N -1.779 106.942 108.800 -0.130 0.000 3.062 105 G HA2 0.312 4.270 3.960 -0.003 0.000 0.228 105 G HA3 0.312 4.270 3.960 -0.003 0.000 0.228 105 G C 0.429 175.239 174.900 -0.149 0.000 1.094 105 G CA -0.208 44.810 45.100 -0.137 0.000 0.782 105 G HN 0.313 nan 8.290 nan 0.000 0.541 106 M N 2.466 121.971 119.600 -0.159 0.000 2.152 106 M HA 0.436 4.914 4.480 -0.003 0.000 0.354 106 M C -0.561 175.662 176.300 -0.130 0.000 1.173 106 M CA -0.115 55.084 55.300 -0.167 0.000 1.110 106 M CB 0.540 33.007 32.600 -0.223 0.000 1.366 106 M HN -0.060 nan 8.290 nan 0.000 0.415 107 L N 3.054 124.196 121.223 -0.134 0.000 2.416 107 L HA 0.557 4.895 4.340 -0.003 0.000 0.262 107 L C 0.800 177.640 176.870 -0.049 0.000 1.093 107 L CA -1.009 53.762 54.840 -0.115 0.000 0.801 107 L CB 0.779 42.707 42.059 -0.218 0.000 1.191 107 L HN 0.610 nan 8.230 nan 0.000 0.459 108 R N 0.340 120.834 120.500 -0.010 0.000 2.410 108 R HA 0.238 4.576 4.340 -0.003 0.000 0.288 108 R C -0.933 175.400 176.300 0.055 0.000 1.051 108 R CA -0.585 55.538 56.100 0.039 0.000 1.021 108 R CB 0.552 30.879 30.300 0.046 0.000 1.032 108 R HN 0.407 nan 8.270 nan 0.000 0.481 109 Y N 2.919 123.215 120.300 -0.007 0.000 2.544 109 Y HA 0.080 4.628 4.550 -0.003 0.000 0.330 109 Y C -0.582 175.311 175.900 -0.012 0.000 1.136 109 Y CA 0.640 58.734 58.100 -0.011 0.000 1.417 109 Y CB 0.590 39.057 38.460 0.011 0.000 1.229 109 Y HN 0.829 nan 8.280 nan 0.000 0.532 110 N N 2.653 121.366 118.700 0.023 0.000 2.793 110 N HA 0.029 4.767 4.740 -0.003 0.000 0.251 110 N C -0.370 175.124 175.510 -0.027 0.000 1.308 110 N CA 0.161 53.248 53.050 0.063 0.000 0.781 110 N CB 0.470 38.966 38.487 0.015 0.000 1.439 110 N HN 0.492 nan 8.380 nan 0.000 0.562 111 S N 1.457 117.198 115.700 0.069 0.000 2.595 111 S HA -0.038 4.430 4.470 -0.003 0.000 0.235 111 S C 1.390 175.991 174.600 0.001 0.000 0.974 111 S CA 0.332 58.544 58.200 0.019 0.000 0.942 111 S CB 0.024 63.300 63.200 0.127 0.000 0.766 111 S HN 0.384 nan 8.310 nan 0.000 0.536 112 K N 0.815 121.216 120.400 0.002 0.000 2.211 112 K HA 0.225 4.543 4.320 -0.003 0.000 0.203 112 K C 0.609 177.179 176.600 -0.050 0.000 1.050 112 K CA 0.537 56.819 56.287 -0.008 0.000 0.945 112 K CB -0.293 32.205 32.500 -0.003 0.000 0.732 112 K HN 0.454 nan 8.250 nan 0.000 0.451 113 L N 1.191 122.362 121.223 -0.086 0.000 2.376 113 L HA 0.372 4.711 4.340 -0.003 0.000 0.258 113 L C -2.549 174.258 176.870 -0.105 0.000 1.013 113 L CA -2.229 52.539 54.840 -0.120 0.000 0.822 113 L CB 2.546 44.466 42.059 -0.231 0.000 1.388 113 L HN -0.135 nan 8.230 nan 0.000 0.413 114 P HA 0.346 nan 4.420 nan 0.000 0.290 114 P C -0.891 176.313 177.300 -0.161 0.000 1.276 114 P CA -0.335 62.690 63.100 -0.124 0.000 0.808 114 P CB 1.309 32.956 31.700 -0.089 0.000 0.966 115 I N 2.639 123.093 120.570 -0.193 0.000 2.416 115 I HA 0.160 4.328 4.170 -0.003 0.000 0.288 115 I C 0.249 176.250 176.117 -0.194 0.000 1.051 115 I CA -0.502 60.712 61.300 -0.143 0.000 1.375 115 I CB 0.951 38.815 38.000 -0.227 0.000 1.407 115 I HN 0.018 nan 8.210 nan 0.000 0.516 116 V N 7.844 127.653 119.914 -0.175 0.000 2.378 116 V HA 0.342 4.460 4.120 -0.003 0.000 0.288 116 V C -0.087 175.871 176.094 -0.226 0.000 1.016 116 V CA -0.560 61.528 62.300 -0.353 0.000 0.840 116 V CB 1.860 33.270 31.823 -0.687 0.000 0.994 116 V HN 0.410 nan 8.190 nan 0.000 0.431 117 V N 5.515 125.256 119.914 -0.287 0.000 2.495 117 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 117 V C -1.111 174.811 176.094 -0.287 0.000 1.031 117 V CA -0.882 61.330 62.300 -0.147 0.000 0.871 117 V CB 1.721 33.513 31.823 -0.051 0.000 0.988 117 V HN 0.705 nan 8.190 nan 0.000 0.432 118 Y N 2.777 123.170 120.300 0.155 0.000 2.342 118 Y HA 0.653 5.201 4.550 -0.003 0.000 0.338 118 Y C 0.753 176.758 175.900 0.174 0.000 0.965 118 Y CA -0.573 57.604 58.100 0.129 0.000 1.159 118 Y CB 1.926 40.463 38.460 0.129 0.000 1.157 118 Y HN 0.807 nan 8.280 nan 0.000 0.486 119 T N 1.115 115.835 114.554 0.277 0.000 2.887 119 T HA 0.639 4.987 4.350 -0.003 0.000 0.292 119 T C -3.074 171.754 174.700 0.214 0.000 1.087 119 T CA -3.010 59.257 62.100 0.278 0.000 1.009 119 T CB 2.297 71.272 68.868 0.178 0.000 1.203 119 T HN 0.066 nan 8.240 nan 0.000 0.518 120 P HA 0.232 nan 4.420 nan 0.000 0.270 120 P C 0.394 177.764 177.300 0.116 0.000 1.223 120 P CA -0.252 62.935 63.100 0.145 0.000 0.785 120 P CB 0.339 32.126 31.700 0.145 0.000 0.923 121 D N 1.086 121.539 120.400 0.089 0.000 2.271 121 D HA -0.170 4.469 4.640 -0.003 0.000 0.207 121 D C 1.077 177.417 176.300 0.066 0.000 0.983 121 D CA 1.533 55.575 54.000 0.070 0.000 0.878 121 D CB -0.489 40.344 40.800 0.055 0.000 0.920 121 D HN 0.532 nan 8.370 nan 0.000 0.479 122 N N -0.548 118.198 118.700 0.075 0.000 2.336 122 N HA -0.010 4.728 4.740 -0.003 0.000 0.189 122 N C 0.052 175.613 175.510 0.085 0.000 1.113 122 N CA -0.022 53.072 53.050 0.073 0.000 0.858 122 N CB 0.278 38.806 38.487 0.069 0.000 0.970 122 N HN -0.112 nan 8.380 nan 0.000 0.471 123 V N 0.236 120.206 119.914 0.093 0.000 2.834 123 V HA 0.376 4.495 4.120 -0.003 0.000 0.313 123 V C -0.554 175.582 176.094 0.070 0.000 1.060 123 V CA -0.821 61.529 62.300 0.084 0.000 0.989 123 V CB 1.687 33.555 31.823 0.075 0.000 1.041 123 V HN 0.150 nan 8.190 nan 0.000 0.459 124 D N 1.039 121.500 120.400 0.102 0.000 2.619 124 D HA 0.584 5.222 4.640 -0.003 0.000 0.241 124 D C -1.125 175.227 176.300 0.087 0.000 1.087 124 D CA -0.197 53.849 54.000 0.077 0.000 0.851 124 D CB 2.595 43.426 40.800 0.051 0.000 1.474 124 D HN 0.237 nan 8.370 nan 0.000 0.478 125 V N 1.954 121.874 119.914 0.010 0.000 2.495 125 V HA 0.472 4.590 4.120 -0.003 0.000 0.298 125 V C -0.012 176.089 176.094 0.012 0.000 1.031 125 V CA -0.586 61.719 62.300 0.008 0.000 0.871 125 V CB 1.822 33.624 31.823 -0.035 0.000 0.988 125 V HN 0.366 nan 8.190 nan 0.000 0.432 126 K N 3.974 124.401 120.400 0.045 0.000 2.482 126 K HA 0.722 5.040 4.320 -0.003 0.000 0.257 126 K C -1.668 174.983 176.600 0.085 0.000 0.969 126 K CA -0.866 55.410 56.287 -0.019 0.000 0.842 126 K CB 2.963 35.368 32.500 -0.158 0.000 1.359 126 K HN 0.709 nan 8.250 nan 0.000 0.441 127 Y N -1.491 118.791 120.300 -0.029 0.000 2.609 127 Y HA 0.730 5.279 4.550 -0.002 0.000 0.342 127 Y C -1.093 174.819 175.900 0.020 0.000 1.058 127 Y CA -1.301 56.797 58.100 -0.003 0.000 1.055 127 Y CB 1.795 40.233 38.460 -0.037 0.000 1.292 127 Y HN 0.579 nan 8.280 nan 0.000 0.476 128 R N 1.413 122.043 120.500 0.215 0.000 2.651 128 R HA 0.746 5.085 4.340 -0.003 0.000 0.278 128 R C -2.125 174.339 176.300 0.274 0.000 1.010 128 R CA -0.822 55.353 56.100 0.126 0.000 0.896 128 R CB 2.443 32.769 30.300 0.042 0.000 1.211 128 R HN 0.759 nan 8.270 nan 0.000 0.456 129 V N 2.978 123.001 119.914 0.182 0.000 2.743 129 V HA 0.481 4.599 4.120 -0.003 0.000 0.301 129 V C -0.940 175.231 176.094 0.128 0.000 1.057 129 V CA -0.220 62.239 62.300 0.266 0.000 1.006 129 V CB 1.354 33.325 31.823 0.246 0.000 1.024 129 V HN 0.689 nan 8.190 nan 0.000 0.473 130 W N 2.710 124.061 121.300 0.085 0.000 2.781 130 W HA 0.598 5.256 4.660 -0.002 0.000 0.333 130 W C -0.202 176.337 176.519 0.032 0.000 1.047 130 W CA -0.665 56.709 57.345 0.048 0.000 1.236 130 W CB 1.461 30.947 29.460 0.043 0.000 1.394 130 W HN 0.338 nan 8.180 nan 0.000 0.466 131 K N 2.341 122.854 120.400 0.190 0.000 2.221 131 K HA 0.815 5.134 4.320 -0.003 0.000 0.258 131 K C 0.001 176.668 176.600 0.112 0.000 0.944 131 K CA -0.602 55.750 56.287 0.108 0.000 0.823 131 K CB 1.368 33.889 32.500 0.035 0.000 1.113 131 K HN 0.568 nan 8.250 nan 0.000 0.431 132 A N 3.166 126.037 122.820 0.085 0.000 2.407 132 A HA 0.133 4.451 4.320 -0.003 0.000 0.248 132 A C -0.269 177.344 177.584 0.048 0.000 1.082 132 A CA -0.181 51.899 52.037 0.071 0.000 0.785 132 A CB 0.384 19.414 19.000 0.049 0.000 1.020 132 A HN 0.843 nan 8.150 nan 0.000 0.489 133 E N -0.308 119.920 120.200 0.046 0.000 2.373 133 E HA 0.236 4.585 4.350 -0.003 0.000 0.263 133 E C 0.262 176.875 176.600 0.022 0.000 1.073 133 E CA -0.016 56.403 56.400 0.032 0.000 0.894 133 E CB 0.815 30.535 29.700 0.034 0.000 1.008 133 E HN 0.591 nan 8.360 nan 0.000 0.420 134 E N 2.171 122.380 120.200 0.014 0.000 2.301 134 E HA 0.033 4.381 4.350 -0.003 0.000 0.195 134 E C -0.933 175.673 176.600 0.010 0.000 1.171 134 E CA 0.339 56.745 56.400 0.010 0.000 1.142 134 E CB -0.252 29.451 29.700 0.005 0.000 1.218 134 E HN 0.236 nan 8.360 nan 0.000 0.448 135 K N -0.234 120.174 120.400 0.013 0.000 2.477 135 K HA 0.531 4.849 4.320 -0.003 0.000 0.255 135 K C -0.816 175.792 176.600 0.014 0.000 0.952 135 K CA -0.755 55.539 56.287 0.012 0.000 0.826 135 K CB 2.135 34.642 32.500 0.012 0.000 1.331 135 K HN -0.041 nan 8.250 nan 0.000 0.437 136 I N 2.021 122.598 120.570 0.012 0.000 2.503 136 I HA 0.205 4.373 4.170 -0.003 0.000 0.282 136 I C -0.827 175.297 176.117 0.010 0.000 1.059 136 I CA -0.603 60.704 61.300 0.012 0.000 1.081 136 I CB 1.567 39.573 38.000 0.010 0.000 1.210 136 I HN 0.486 nan 8.210 nan 0.000 0.450 137 D N 4.788 125.195 120.400 0.011 0.000 2.437 137 D HA 0.412 5.051 4.640 -0.003 0.000 0.259 137 D C -0.520 175.786 176.300 0.009 0.000 1.118 137 D CA -0.429 53.577 54.000 0.010 0.000 1.017 137 D CB 1.458 42.264 40.800 0.011 0.000 1.120 137 D HN 0.376 nan 8.370 nan 0.000 0.541 138 N N -0.620 118.085 118.700 0.008 0.000 2.471 138 N HA 0.520 5.258 4.740 -0.003 0.000 0.288 138 N C -0.240 175.274 175.510 0.007 0.000 1.220 138 N CA -0.514 52.541 53.050 0.007 0.000 0.893 138 N CB 1.484 39.975 38.487 0.006 0.000 1.256 138 N HN 0.384 nan 8.380 nan 0.000 0.534 139 A N 0.061 122.885 122.820 0.007 0.000 2.275 139 A HA 0.626 4.944 4.320 -0.003 0.000 0.282 139 A C -0.408 177.180 177.584 0.006 0.000 1.275 139 A CA -0.284 51.757 52.037 0.007 0.000 0.842 139 A CB 0.287 19.290 19.000 0.006 0.000 1.280 139 A HN 0.348 nan 8.150 nan 0.000 0.508 140 V N -0.196 119.722 119.914 0.006 0.000 2.577 140 V HA 0.349 4.467 4.120 -0.003 0.000 0.303 140 V C -0.631 175.466 176.094 0.005 0.000 1.042 140 V CA -0.581 61.722 62.300 0.005 0.000 0.872 140 V CB 1.541 33.367 31.823 0.005 0.000 0.998 140 V HN 0.582 nan 8.190 nan 0.000 0.423 141 V N 7.062 126.979 119.914 0.004 0.000 2.408 141 V HA 0.654 4.773 4.120 -0.003 0.000 0.267 141 V C 0.371 176.467 176.094 0.004 0.000 1.047 141 V CA -0.071 62.232 62.300 0.004 0.000 0.937 141 V CB 0.486 32.311 31.823 0.003 0.000 0.999 141 V HN 1.064 nan 8.190 nan 0.000 0.472 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535