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 3ehw_1_A DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQALDDTER GSGGFGSTGK N 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.328 176.300 0.046 0.000 1.140 24 M CA 0.000 55.324 55.300 0.040 0.000 0.988 24 M CB 0.000 32.622 32.600 0.037 0.000 1.302 25 Q N 1.486 121.311 119.800 0.041 0.000 2.354 25 Q HA 0.565 4.902 4.340 -0.005 0.000 0.244 25 Q C -0.319 175.709 176.000 0.047 0.000 0.969 25 Q CA -0.186 55.644 55.803 0.045 0.000 0.885 25 Q CB 0.859 29.616 28.738 0.032 0.000 1.241 25 Q HN 0.337 nan 8.270 nan 0.000 0.461 26 L N 1.841 123.092 121.223 0.047 0.000 2.261 26 L HA 0.449 4.786 4.340 -0.005 0.000 0.289 26 L C -0.152 176.751 176.870 0.055 0.000 1.059 26 L CA -0.021 54.841 54.840 0.037 0.000 0.816 26 L CB 0.933 42.986 42.059 -0.011 0.000 1.191 26 L HN 0.764 nan 8.230 nan 0.000 0.431 27 R N 5.198 125.735 120.500 0.062 0.000 2.428 27 R HA 0.671 5.008 4.340 -0.005 0.000 0.294 27 R C -1.058 175.320 176.300 0.131 0.000 1.000 27 R CA -0.399 55.730 56.100 0.049 0.000 0.960 27 R CB 1.302 31.599 30.300 -0.004 0.000 1.076 27 R HN 0.676 nan 8.270 nan 0.000 0.475 28 F N -0.597 119.318 119.950 -0.057 0.000 2.626 28 F HA 0.848 5.372 4.527 -0.005 0.000 0.311 28 F C -1.611 174.164 175.800 -0.043 0.000 1.088 28 F CA -1.207 56.764 58.000 -0.048 0.000 0.949 28 F CB 1.642 40.606 39.000 -0.060 0.000 1.322 28 F HN 0.517 nan 8.300 nan 0.000 0.461 29 A N 2.315 125.091 122.820 -0.073 0.000 2.414 29 A HA 0.749 5.066 4.320 -0.005 0.000 0.306 29 A C -1.025 176.600 177.584 0.068 0.000 1.054 29 A CA -1.159 50.775 52.037 -0.173 0.000 0.724 29 A CB 1.357 20.286 19.000 -0.119 0.000 1.267 29 A HN 0.875 nan 8.150 nan 0.000 0.418 30 R N 1.587 122.111 120.500 0.040 0.000 2.442 30 R HA 0.290 4.627 4.340 -0.005 0.000 0.291 30 R C 0.162 176.492 176.300 0.050 0.000 1.069 30 R CA -0.169 55.994 56.100 0.105 0.000 1.022 30 R CB 0.510 30.853 30.300 0.071 0.000 0.976 30 R HN 0.709 nan 8.270 nan 0.000 0.443 31 L N 1.143 122.409 121.223 0.073 0.000 2.529 31 L HA 0.074 4.411 4.340 -0.005 0.000 0.223 31 L C 0.579 177.486 176.870 0.062 0.000 1.113 31 L CA 0.256 55.132 54.840 0.061 0.000 0.861 31 L CB 0.058 42.167 42.059 0.083 0.000 1.012 31 L HN 0.722 nan 8.230 nan 0.000 0.461 32 S N -2.155 113.575 115.700 0.051 0.000 2.615 32 S HA 0.126 4.593 4.470 -0.005 0.000 0.269 32 S C 0.386 174.930 174.600 -0.092 0.000 1.161 32 S CA -0.603 57.602 58.200 0.010 0.000 0.817 32 S CB 1.222 64.496 63.200 0.124 0.000 1.131 32 S HN 0.267 nan 8.310 nan 0.000 0.467 33 E N -0.070 119.978 120.200 -0.253 0.000 2.401 33 E HA -0.154 4.193 4.350 -0.005 0.000 0.199 33 E C 0.727 177.091 176.600 -0.393 0.000 1.023 33 E CA 1.338 57.538 56.400 -0.334 0.000 0.859 33 E CB -0.741 28.719 29.700 -0.401 0.000 0.780 33 E HN 0.837 nan 8.360 nan 0.000 0.523 34 H N 0.684 119.700 119.070 -0.090 0.000 2.553 34 H HA 0.343 4.896 4.556 -0.005 0.000 0.265 34 H C 0.684 175.921 175.328 -0.152 0.000 0.964 34 H CA 0.065 56.009 56.048 -0.173 0.000 1.156 34 H CB 0.445 29.991 29.762 -0.359 0.000 1.411 34 H HN 0.249 nan 8.280 nan 0.000 0.558 35 A N 0.918 123.728 122.820 -0.017 0.000 2.351 35 A HA 0.399 4.716 4.320 -0.005 0.000 0.257 35 A C 0.120 177.670 177.584 -0.057 0.000 1.087 35 A CA -0.114 51.922 52.037 -0.000 0.000 0.798 35 A CB 0.305 19.338 19.000 0.055 0.000 1.033 35 A HN 0.244 nan 8.150 nan 0.000 0.488 36 T N 1.366 115.848 114.554 -0.120 0.000 2.841 36 T HA 0.576 4.923 4.350 -0.005 0.000 0.283 36 T C 0.193 174.705 174.700 -0.314 0.000 1.000 36 T CA 0.296 62.206 62.100 -0.317 0.000 0.977 36 T CB 1.490 69.889 68.868 -0.781 0.000 0.979 36 T HN 1.171 nan 8.240 nan 0.000 0.446 37 A N 5.004 127.677 122.820 -0.245 0.000 2.548 37 A HA 0.406 4.723 4.320 -0.005 0.000 0.247 37 A C -2.216 175.190 177.584 -0.296 0.000 1.067 37 A CA -0.709 51.140 52.037 -0.313 0.000 0.757 37 A CB -0.655 18.346 19.000 0.002 0.000 0.996 37 A HN 0.482 nan 8.150 nan 0.000 0.504 38 P HA 0.221 nan 4.420 nan 0.000 0.268 38 P C 0.023 177.431 177.300 0.181 0.000 1.208 38 P CA 0.393 63.491 63.100 -0.004 0.000 0.777 38 P CB 0.634 32.212 31.700 -0.204 0.000 0.875 39 T N -0.660 114.134 114.554 0.401 0.000 2.909 39 T HA 0.572 4.919 4.350 -0.005 0.000 0.299 39 T C -0.578 174.257 174.700 0.224 0.000 1.073 39 T CA -1.150 61.164 62.100 0.357 0.000 0.999 39 T CB 1.496 70.534 68.868 0.284 0.000 1.098 39 T HN 0.125 nan 8.240 nan 0.000 0.477 40 R N 0.706 121.230 120.500 0.040 0.000 2.265 40 R HA 0.568 4.905 4.340 -0.005 0.000 0.314 40 R C 1.641 177.900 176.300 -0.069 0.000 1.053 40 R CA 0.371 56.363 56.100 -0.181 0.000 0.931 40 R CB 0.355 30.464 30.300 -0.319 0.000 1.024 40 R HN 0.968 nan 8.270 nan 0.000 0.457 41 G N 1.494 110.247 108.800 -0.078 0.000 2.422 41 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.218 41 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.218 41 G C -0.074 174.799 174.900 -0.045 0.000 1.140 41 G CA 0.924 45.995 45.100 -0.048 0.000 0.775 41 G HN 0.646 nan 8.290 nan 0.000 0.545 42 S N -2.574 113.086 115.700 -0.066 0.000 2.638 42 S HA 0.675 5.141 4.470 -0.005 0.000 0.274 42 S C 1.007 175.566 174.600 -0.068 0.000 1.157 42 S CA 0.259 58.427 58.200 -0.054 0.000 0.826 42 S CB 1.425 64.596 63.200 -0.048 0.000 1.139 42 S HN 0.581 nan 8.310 nan 0.000 0.474 43 A N 1.007 123.797 122.820 -0.050 0.000 1.917 43 A HA -0.028 4.289 4.320 -0.005 0.000 0.219 43 A C 1.719 179.263 177.584 -0.067 0.000 1.182 43 A CA 1.213 53.221 52.037 -0.049 0.000 0.633 43 A CB -0.534 18.448 19.000 -0.031 0.000 0.819 43 A HN 0.640 nan 8.150 nan 0.000 0.448 44 R N -0.809 119.651 120.500 -0.067 0.000 2.652 44 R HA 0.413 4.750 4.340 -0.005 0.000 0.372 44 R C 0.041 176.287 176.300 -0.090 0.000 1.104 44 R CA 0.346 56.402 56.100 -0.073 0.000 1.072 44 R CB -0.660 29.609 30.300 -0.051 0.000 1.367 44 R HN 0.413 nan 8.270 nan 0.000 0.577 45 A N 0.586 123.337 122.820 -0.114 0.000 2.520 45 A HA 0.343 4.660 4.320 -0.005 0.000 0.245 45 A C 1.486 178.981 177.584 -0.149 0.000 1.072 45 A CA 0.603 52.565 52.037 -0.126 0.000 0.761 45 A CB 0.439 19.355 19.000 -0.140 0.000 1.004 45 A HN 0.413 nan 8.150 nan 0.000 0.499 46 A N 2.796 125.547 122.820 -0.115 0.000 2.019 46 A HA 0.317 4.634 4.320 -0.005 0.000 0.219 46 A C 1.286 178.796 177.584 -0.123 0.000 1.164 46 A CA 1.614 53.586 52.037 -0.107 0.000 0.644 46 A CB -0.474 18.477 19.000 -0.083 0.000 0.805 46 A HN 1.537 nan 8.150 nan 0.000 0.449 47 G N -2.723 105.995 108.800 -0.136 0.000 2.481 47 G HA2 0.516 4.473 3.960 -0.005 0.000 0.315 47 G HA3 0.516 4.473 3.960 -0.005 0.000 0.315 47 G C -1.206 173.592 174.900 -0.171 0.000 1.231 47 G CA -0.612 44.422 45.100 -0.109 0.000 0.968 47 G HN 0.134 nan 8.290 nan 0.000 0.482 48 Y N 1.050 121.321 120.300 -0.048 0.000 2.350 48 Y HA 0.188 4.734 4.550 -0.005 0.000 0.340 48 Y C 0.316 176.182 175.900 -0.057 0.000 1.006 48 Y CA -0.442 57.633 58.100 -0.042 0.000 1.166 48 Y CB 1.131 39.566 38.460 -0.043 0.000 1.168 48 Y HN 0.353 nan 8.280 nan 0.000 0.502 49 D N 4.263 124.710 120.400 0.079 0.000 2.424 49 D HA 0.166 4.803 4.640 -0.005 0.000 0.244 49 D C -0.486 175.783 176.300 -0.051 0.000 1.134 49 D CA 0.308 54.276 54.000 -0.053 0.000 0.881 49 D CB 0.895 41.592 40.800 -0.172 0.000 1.191 49 D HN 0.406 nan 8.370 nan 0.000 0.445 50 L N 2.443 123.609 121.223 -0.095 0.000 2.307 50 L HA 0.356 4.693 4.340 -0.005 0.000 0.284 50 L C -0.507 176.315 176.870 -0.081 0.000 1.023 50 L CA -0.900 53.930 54.840 -0.016 0.000 0.810 50 L CB 0.715 42.776 42.059 0.004 0.000 1.231 50 L HN 0.277 nan 8.230 nan 0.000 0.423 51 Y N 1.007 121.304 120.300 -0.005 0.000 2.341 51 Y HA 0.227 4.774 4.550 -0.005 0.000 0.337 51 Y C 0.770 176.690 175.900 0.033 0.000 1.014 51 Y CA -0.304 57.803 58.100 0.013 0.000 1.111 51 Y CB 2.043 40.501 38.460 -0.003 0.000 1.194 51 Y HN 0.530 nan 8.280 nan 0.000 0.462 52 S N 1.891 117.706 115.700 0.192 0.000 2.549 52 S HA 0.237 4.704 4.470 -0.005 0.000 0.286 52 S C 0.981 175.671 174.600 0.149 0.000 1.314 52 S CA 0.027 58.348 58.200 0.201 0.000 1.062 52 S CB 0.524 63.866 63.200 0.237 0.000 0.865 52 S HN 0.868 nan 8.310 nan 0.000 0.498 53 A N 4.584 127.462 122.820 0.096 0.000 2.218 53 A HA 0.332 4.649 4.320 -0.005 0.000 0.209 53 A C -0.218 176.969 177.584 -0.660 0.000 1.168 53 A CA 0.440 52.337 52.037 -0.235 0.000 0.804 53 A CB -0.085 18.742 19.000 -0.288 0.000 0.834 53 A HN 0.816 nan 8.150 nan 0.000 0.482 54 Y N -1.018 119.343 120.300 0.102 0.000 2.609 54 Y HA 0.439 4.986 4.550 -0.005 0.000 0.342 54 Y C -0.901 174.931 175.900 -0.114 0.000 1.058 54 Y CA -1.801 56.237 58.100 -0.104 0.000 1.055 54 Y CB 0.980 39.255 38.460 -0.308 0.000 1.292 54 Y HN -0.024 nan 8.280 nan 0.000 0.476 55 D N 1.049 121.405 120.400 -0.074 0.000 2.350 55 D HA 0.231 4.868 4.640 -0.005 0.000 0.249 55 D C -1.217 174.906 176.300 -0.296 0.000 1.119 55 D CA 0.477 54.424 54.000 -0.089 0.000 0.886 55 D CB 0.493 41.243 40.800 -0.082 0.000 1.195 55 D HN 0.370 nan 8.370 nan 0.000 0.437 56 Y N -0.193 120.113 120.300 0.009 0.000 2.457 56 Y HA 0.301 4.848 4.550 -0.005 0.000 0.343 56 Y C 0.268 176.150 175.900 -0.030 0.000 0.994 56 Y CA -0.870 57.234 58.100 0.007 0.000 1.031 56 Y CB 2.199 40.682 38.460 0.038 0.000 1.246 56 Y HN 0.025 nan 8.280 nan 0.000 0.449 57 T N 5.034 119.662 114.554 0.124 0.000 2.788 57 T HA 0.515 4.862 4.350 -0.005 0.000 0.296 57 T C -0.330 174.430 174.700 0.100 0.000 1.009 57 T CA -0.439 61.699 62.100 0.063 0.000 0.949 57 T CB -0.157 68.722 68.868 0.018 0.000 0.946 57 T HN 0.353 nan 8.240 nan 0.000 0.453 58 I N 6.029 126.670 120.570 0.119 0.000 2.307 58 I HA 0.299 4.466 4.170 -0.005 0.000 0.289 58 I C -2.237 173.938 176.117 0.097 0.000 1.021 58 I CA -2.610 58.764 61.300 0.124 0.000 1.224 58 I CB 1.208 39.306 38.000 0.163 0.000 1.376 58 I HN 0.256 nan 8.210 nan 0.000 0.470 59 P HA 0.099 nan 4.420 nan 0.000 0.270 59 P C -2.427 174.893 177.300 0.034 0.000 1.223 59 P CA -1.050 62.076 63.100 0.043 0.000 0.785 59 P CB -0.306 31.410 31.700 0.027 0.000 0.923 60 P HA -0.060 nan 4.420 nan 0.000 0.264 60 P C 0.397 177.689 177.300 -0.013 0.000 1.183 60 P CA 0.633 63.743 63.100 0.017 0.000 0.763 60 P CB -0.007 31.709 31.700 0.027 0.000 0.807 61 M N -1.007 118.568 119.600 -0.041 0.000 2.360 61 M HA -0.195 4.282 4.480 -0.005 0.000 0.202 61 M C 0.001 176.255 176.300 -0.078 0.000 0.390 61 M CA 1.418 56.686 55.300 -0.052 0.000 0.470 61 M CB -1.577 31.008 32.600 -0.024 0.000 1.637 61 M HN 0.520 nan 8.290 nan 0.000 0.885 62 E N 0.598 120.741 120.200 -0.094 0.000 2.445 62 E HA 0.726 5.073 4.350 -0.005 0.000 0.273 62 E C -0.502 176.055 176.600 -0.072 0.000 0.961 62 E CA -0.523 55.833 56.400 -0.074 0.000 0.807 62 E CB 1.900 31.588 29.700 -0.020 0.000 1.362 62 E HN 0.433 nan 8.360 nan 0.000 0.453 63 K N -0.512 119.881 120.400 -0.012 0.000 2.444 63 K HA 0.942 5.259 4.320 -0.005 0.000 0.252 63 K C -1.224 175.409 176.600 0.056 0.000 0.993 63 K CA -1.097 55.240 56.287 0.083 0.000 0.847 63 K CB 2.166 34.778 32.500 0.188 0.000 1.340 63 K HN 0.381 nan 8.250 nan 0.000 0.446 64 A N 0.885 123.722 122.820 0.028 0.000 2.547 64 A HA 0.485 4.802 4.320 -0.005 0.000 0.297 64 A C -1.416 176.103 177.584 -0.107 0.000 1.056 64 A CA -0.858 51.161 52.037 -0.030 0.000 0.688 64 A CB 1.862 20.822 19.000 -0.068 0.000 1.282 64 A HN 0.371 nan 8.150 nan 0.000 0.400 65 V N 2.384 122.249 119.914 -0.082 0.000 2.334 65 V HA 0.289 4.406 4.120 -0.005 0.000 0.267 65 V C 0.090 176.068 176.094 -0.193 0.000 1.040 65 V CA -0.471 61.770 62.300 -0.098 0.000 0.866 65 V CB 0.876 32.692 31.823 -0.011 0.000 1.019 65 V HN 0.596 nan 8.190 nan 0.000 0.468 66 V N 6.099 125.825 119.914 -0.314 0.000 2.455 66 V HA 0.207 4.324 4.120 -0.005 0.000 0.273 66 V C 0.533 176.630 176.094 0.005 0.000 1.045 66 V CA -0.548 61.505 62.300 -0.412 0.000 0.976 66 V CB 0.865 32.461 31.823 -0.378 0.000 0.993 66 V HN 0.793 nan 8.190 nan 0.000 0.475 67 K N 2.804 123.360 120.400 0.260 0.000 2.276 67 K HA 0.263 4.580 4.320 -0.005 0.000 0.283 67 K C 1.213 177.991 176.600 0.296 0.000 1.044 67 K CA 0.090 56.559 56.287 0.302 0.000 0.944 67 K CB 1.084 33.827 32.500 0.405 0.000 1.012 67 K HN 0.862 nan 8.250 nan 0.000 0.472 68 T N -1.694 112.983 114.554 0.204 0.000 3.054 68 T HA -0.032 4.315 4.350 -0.005 0.000 0.259 68 T C 0.210 175.005 174.700 0.159 0.000 1.092 68 T CA 0.066 62.263 62.100 0.162 0.000 1.121 68 T CB -0.097 68.842 68.868 0.118 0.000 0.912 68 T HN 0.655 nan 8.240 nan 0.000 0.489 69 D N 1.398 121.918 120.400 0.199 0.000 2.811 69 D HA -0.134 4.503 4.640 -0.005 0.000 0.231 69 D C -0.077 176.308 176.300 0.141 0.000 1.157 69 D CA 1.080 55.189 54.000 0.181 0.000 0.716 69 D CB -1.840 39.072 40.800 0.186 0.000 1.077 69 D HN 0.877 nan 8.370 nan 0.000 0.428 70 I N -2.577 118.077 120.570 0.140 0.000 2.646 70 I HA 0.532 4.699 4.170 -0.005 0.000 0.299 70 I C -0.046 176.152 176.117 0.135 0.000 1.036 70 I CA -1.072 60.324 61.300 0.161 0.000 1.074 70 I CB 1.904 40.005 38.000 0.169 0.000 1.258 70 I HN -0.133 nan 8.210 nan 0.000 0.430 71 Q N 5.992 125.864 119.800 0.120 0.000 2.266 71 Q HA 0.772 5.109 4.340 -0.005 0.000 0.261 71 Q C -0.856 175.213 176.000 0.115 0.000 0.985 71 Q CA -0.897 54.942 55.803 0.059 0.000 0.873 71 Q CB 2.722 31.443 28.738 -0.028 0.000 1.306 71 Q HN 0.848 nan 8.270 nan 0.000 0.447 72 I N -2.131 118.501 120.570 0.103 0.000 2.785 72 I HA 0.883 5.050 4.170 -0.005 0.000 0.302 72 I C -1.259 174.913 176.117 0.093 0.000 1.069 72 I CA -1.360 60.017 61.300 0.127 0.000 1.045 72 I CB 2.378 40.456 38.000 0.130 0.000 1.236 72 I HN 0.716 nan 8.210 nan 0.000 0.429 73 A N 6.497 129.366 122.820 0.083 0.000 2.323 73 A HA 0.693 5.010 4.320 -0.005 0.000 0.305 73 A C -0.657 176.971 177.584 0.073 0.000 1.275 73 A CA -0.495 51.582 52.037 0.066 0.000 0.804 73 A CB 0.437 19.459 19.000 0.037 0.000 1.152 73 A HN 0.747 nan 8.150 nan 0.000 0.487 74 L N 4.106 125.383 121.223 0.091 0.000 2.397 74 L HA 0.319 4.655 4.340 -0.005 0.000 0.271 74 L C -1.648 175.271 176.870 0.082 0.000 1.148 74 L CA -1.550 53.344 54.840 0.090 0.000 0.825 74 L CB 0.748 42.877 42.059 0.117 0.000 1.117 74 L HN 0.483 nan 8.230 nan 0.000 0.456 75 P HA 0.015 nan 4.420 nan 0.000 0.269 75 P C -0.398 176.955 177.300 0.088 0.000 1.209 75 P CA -0.229 62.911 63.100 0.068 0.000 0.776 75 P CB 0.600 32.335 31.700 0.059 0.000 0.876 76 S N 0.904 116.652 115.700 0.081 0.000 2.558 76 S HA 0.313 4.780 4.470 -0.005 0.000 0.288 76 S C 1.438 176.129 174.600 0.151 0.000 1.318 76 S CA 1.283 59.544 58.200 0.101 0.000 1.056 76 S CB -0.617 62.623 63.200 0.067 0.000 0.853 76 S HN 0.916 nan 8.310 nan 0.000 0.505 77 G N 1.408 110.370 108.800 0.270 0.000 2.137 77 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.237 77 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.237 77 G C 0.048 175.065 174.900 0.195 0.000 1.002 77 G CA -0.104 45.187 45.100 0.319 0.000 0.702 77 G HN 0.842 nan 8.290 nan 0.000 0.515 78 C N -1.250 118.183 119.300 0.222 0.000 3.241 78 C HA 0.853 5.310 4.460 -0.005 0.000 0.312 78 C C -0.316 174.817 174.990 0.238 0.000 1.350 78 C CA -0.888 58.210 59.018 0.134 0.000 1.415 78 C CB 1.351 29.121 27.740 0.050 0.000 1.770 78 C HN 0.944 nan 8.230 nan 0.000 0.466 79 Y N -0.607 119.714 120.300 0.035 0.000 2.633 79 Y HA 0.826 5.374 4.550 -0.005 0.000 0.339 79 Y C 0.016 175.938 175.900 0.037 0.000 1.045 79 Y CA -1.041 57.091 58.100 0.052 0.000 1.098 79 Y CB 0.796 39.271 38.460 0.025 0.000 1.296 79 Y HN 0.848 nan 8.280 nan 0.000 0.494 80 G N 2.085 110.887 108.800 0.003 0.000 2.356 80 G HA2 0.435 4.392 3.960 -0.005 0.000 0.312 80 G HA3 0.435 4.392 3.960 -0.005 0.000 0.312 80 G C -1.196 173.637 174.900 -0.111 0.000 1.096 80 G CA -1.048 43.992 45.100 -0.100 0.000 0.950 80 G HN 0.795 nan 8.290 nan 0.000 0.428 81 R N 3.020 123.333 120.500 -0.313 0.000 2.229 81 R HA 0.369 4.706 4.340 -0.005 0.000 0.328 81 R C -0.423 175.847 176.300 -0.049 0.000 1.009 81 R CA -0.527 55.507 56.100 -0.110 0.000 0.864 81 R CB 0.991 31.190 30.300 -0.169 0.000 1.085 81 R HN 0.276 nan 8.270 nan 0.000 0.453 82 V N 4.604 124.515 119.914 -0.004 0.000 2.439 82 V HA 0.329 4.446 4.120 -0.005 0.000 0.271 82 V C 0.392 176.462 176.094 -0.039 0.000 1.040 82 V CA -0.166 62.118 62.300 -0.027 0.000 1.002 82 V CB 0.636 32.438 31.823 -0.036 0.000 1.000 82 V HN 0.880 nan 8.190 nan 0.000 0.477 83 A N 8.298 131.090 122.820 -0.046 0.000 2.356 83 A HA 0.966 5.283 4.320 -0.005 0.000 0.323 83 A C -2.729 174.823 177.584 -0.054 0.000 1.119 83 A CA -2.024 49.986 52.037 -0.045 0.000 0.790 83 A CB 1.704 20.678 19.000 -0.044 0.000 1.273 83 A HN 0.601 nan 8.150 nan 0.000 0.452 84 P HA 0.295 nan 4.420 nan 0.000 0.278 84 P C -0.730 176.544 177.300 -0.044 0.000 1.238 84 P CA -0.242 62.828 63.100 -0.051 0.000 0.794 84 P CB 0.636 32.317 31.700 -0.032 0.000 0.955 85 R N 0.700 121.172 120.500 -0.046 0.000 2.490 85 R HA 0.190 4.527 4.340 -0.005 0.000 0.278 85 R C 1.640 177.921 176.300 -0.032 0.000 1.069 85 R CA -0.152 55.924 56.100 -0.040 0.000 1.080 85 R CB 0.332 30.609 30.300 -0.038 0.000 1.030 85 R HN 0.543 nan 8.270 nan 0.000 0.491 86 S N 0.941 116.622 115.700 -0.032 0.000 2.414 86 S HA -0.068 4.399 4.470 -0.005 0.000 0.227 86 S C 1.917 176.494 174.600 -0.038 0.000 1.022 86 S CA 0.614 58.793 58.200 -0.034 0.000 0.958 86 S CB -0.119 63.059 63.200 -0.037 0.000 0.797 86 S HN 0.779 nan 8.310 nan 0.000 0.493 87 G N 2.536 111.320 108.800 -0.028 0.000 2.433 87 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.216 87 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.216 87 G C 1.449 176.336 174.900 -0.023 0.000 1.186 87 G CA 0.931 46.016 45.100 -0.026 0.000 0.779 87 G HN 0.486 nan 8.290 nan 0.000 0.543 88 L N 0.738 121.972 121.223 0.020 0.000 2.079 88 L HA -0.099 4.238 4.340 -0.005 0.000 0.210 88 L C 3.406 180.261 176.870 -0.024 0.000 1.081 88 L CA 1.034 55.895 54.840 0.036 0.000 0.752 88 L CB -0.490 41.561 42.059 -0.012 0.000 0.896 88 L HN 0.330 nan 8.230 nan 0.000 0.433 89 A N 0.184 122.988 122.820 -0.027 0.000 1.841 89 A HA -0.133 4.184 4.320 -0.005 0.000 0.214 89 A C 2.537 180.089 177.584 -0.053 0.000 1.195 89 A CA 1.749 53.783 52.037 -0.005 0.000 0.611 89 A CB -0.803 18.197 19.000 0.000 0.000 0.835 89 A HN 0.373 nan 8.150 nan 0.000 0.443 90 A N -0.565 122.203 122.820 -0.087 0.000 1.930 90 A HA -0.105 4.212 4.320 -0.005 0.000 0.217 90 A C 2.113 179.595 177.584 -0.170 0.000 1.175 90 A CA 1.803 53.763 52.037 -0.129 0.000 0.627 90 A CB -0.314 18.622 19.000 -0.106 0.000 0.815 90 A HN 0.558 nan 8.150 nan 0.000 0.443 91 K N -1.787 118.480 120.400 -0.221 0.000 2.202 91 K HA 0.061 4.378 4.320 -0.005 0.000 0.201 91 K C 0.845 177.151 176.600 -0.491 0.000 1.051 91 K CA 0.980 57.019 56.287 -0.414 0.000 0.977 91 K CB 0.074 32.217 32.500 -0.596 0.000 0.792 91 K HN 0.539 nan 8.250 nan 0.000 0.469 92 H N -1.382 117.703 119.070 0.026 0.000 2.785 92 H HA 0.146 4.699 4.556 -0.005 0.000 0.268 92 H C -0.425 174.978 175.328 0.125 0.000 1.153 92 H CA -0.404 55.677 56.048 0.055 0.000 1.111 92 H CB 0.500 30.261 29.762 -0.001 0.000 1.633 92 H HN 0.028 nan 8.280 nan 0.000 0.576 93 F N 1.311 121.278 119.950 0.028 0.000 3.091 93 F HA -0.229 4.295 4.527 -0.004 0.000 0.288 93 F C -0.564 175.266 175.800 0.049 0.000 0.907 93 F CA -0.283 57.764 58.000 0.078 0.000 1.028 93 F CB -1.406 37.670 39.000 0.128 0.000 1.022 93 F HN 0.019 nan 8.300 nan 0.000 0.665 94 I N 0.917 121.561 120.570 0.122 0.000 2.365 94 I HA 0.317 4.484 4.170 -0.005 0.000 0.291 94 I C 0.534 176.661 176.117 0.016 0.000 1.004 94 I CA -0.036 61.205 61.300 -0.097 0.000 1.311 94 I CB 1.318 39.073 38.000 -0.409 0.000 1.401 94 I HN 0.076 nan 8.210 nan 0.000 0.491 95 D N 4.400 124.788 120.400 -0.021 0.000 2.531 95 D HA 0.567 5.204 4.640 -0.005 0.000 0.244 95 D C -1.319 174.863 176.300 -0.196 0.000 1.090 95 D CA -0.325 53.696 54.000 0.035 0.000 0.989 95 D CB 2.531 43.548 40.800 0.362 0.000 1.433 95 D HN 0.098 nan 8.370 nan 0.000 0.492 96 V N 1.438 121.223 119.914 -0.215 0.000 2.409 96 V HA 0.740 4.857 4.120 -0.005 0.000 0.291 96 V C 0.968 176.760 176.094 -0.502 0.000 1.020 96 V CA -0.460 61.619 62.300 -0.369 0.000 0.848 96 V CB 1.168 32.873 31.823 -0.198 0.000 0.990 96 V HN 0.616 nan 8.190 nan 0.000 0.430 97 G N 2.640 110.857 108.800 -0.972 0.000 2.537 97 G HA2 0.665 4.622 3.960 -0.005 0.000 0.297 97 G HA3 0.665 4.622 3.960 -0.005 0.000 0.297 97 G C 0.564 175.292 174.900 -0.286 0.000 1.310 97 G CA 0.357 45.010 45.100 -0.745 0.000 1.027 97 G HN 1.487 nan 8.290 nan 0.000 0.505 98 A N -1.269 121.494 122.820 -0.095 0.000 5.318 98 A HA 0.227 4.544 4.320 -0.005 0.000 0.329 98 A C 2.334 179.888 177.584 -0.051 0.000 1.789 98 A CA 3.437 55.443 52.037 -0.051 0.000 0.711 98 A CB -1.404 17.556 19.000 -0.067 0.000 1.398 98 A HN 2.912 nan 8.150 nan 0.000 0.392 99 G N -4.249 104.520 108.800 -0.053 0.000 2.179 99 G HA2 0.113 4.070 3.960 -0.005 0.000 0.220 99 G HA3 0.113 4.070 3.960 -0.005 0.000 0.220 99 G C 0.369 175.310 174.900 0.068 0.000 0.990 99 G CA 0.676 45.768 45.100 -0.014 0.000 0.646 99 G HN 1.987 nan 8.290 nan 0.000 0.517 100 V N 3.619 123.558 119.914 0.041 0.000 2.299 100 V HA 0.368 4.485 4.120 -0.005 0.000 0.255 100 V C 0.530 176.660 176.094 0.059 0.000 1.100 100 V CA -0.693 61.659 62.300 0.086 0.000 0.938 100 V CB 0.688 32.447 31.823 -0.107 0.000 1.139 100 V HN 0.284 nan 8.190 nan 0.000 0.490 101 I N 3.711 124.376 120.570 0.158 0.000 2.322 101 I HA 0.290 4.457 4.170 -0.005 0.000 0.292 101 I C 0.598 176.826 176.117 0.186 0.000 1.060 101 I CA -0.136 61.212 61.300 0.080 0.000 1.309 101 I CB 0.498 38.563 38.000 0.109 0.000 1.415 101 I HN 0.471 nan 8.210 nan 0.000 0.492 102 D N 5.281 125.754 120.400 0.123 0.000 2.339 102 D HA -0.002 4.635 4.640 -0.005 0.000 0.245 102 D C 1.114 177.553 176.300 0.232 0.000 1.115 102 D CA -0.180 53.928 54.000 0.182 0.000 0.917 102 D CB 1.659 42.536 40.800 0.128 0.000 1.192 102 D HN 0.554 nan 8.370 nan 0.000 0.428 103 E N 0.650 120.995 120.200 0.242 0.000 2.171 103 E HA -0.233 4.114 4.350 -0.005 0.000 0.197 103 E C 0.595 177.285 176.600 0.151 0.000 0.997 103 E CA 1.287 57.808 56.400 0.201 0.000 0.810 103 E CB 0.227 30.057 29.700 0.217 0.000 0.738 103 E HN 0.425 nan 8.360 nan 0.000 0.467 104 D N -1.013 119.477 120.400 0.149 0.000 2.340 104 D HA -0.099 4.538 4.640 -0.005 0.000 0.217 104 D C -0.185 176.215 176.300 0.166 0.000 1.081 104 D CA -0.358 53.713 54.000 0.117 0.000 0.842 104 D CB -0.622 40.224 40.800 0.077 0.000 0.934 104 D HN 0.136 nan 8.370 nan 0.000 0.511 105 Y N 1.772 122.109 120.300 0.060 0.000 2.402 105 Y HA 0.315 4.862 4.550 -0.004 0.000 0.333 105 Y C 0.761 176.693 175.900 0.052 0.000 1.076 105 Y CA -0.398 57.735 58.100 0.056 0.000 1.299 105 Y CB 0.779 39.278 38.460 0.065 0.000 1.197 105 Y HN -0.242 nan 8.280 nan 0.000 0.517 106 R N 3.956 124.190 120.500 -0.443 0.000 2.565 106 R HA 0.256 4.593 4.340 -0.005 0.000 0.347 106 R C 0.527 176.461 176.300 -0.610 0.000 1.010 106 R CA 0.267 56.133 56.100 -0.390 0.000 1.126 106 R CB 0.457 30.655 30.300 -0.169 0.000 1.331 106 R HN 0.857 nan 8.270 nan 0.000 0.552 107 G N 0.687 108.655 108.800 -1.386 0.000 2.535 107 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.282 107 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.282 107 G C -0.087 174.562 174.900 -0.418 0.000 1.350 107 G CA -0.404 44.198 45.100 -0.831 0.000 1.039 107 G HN 0.066 nan 8.290 nan 0.000 0.509 108 N N -0.460 118.231 118.700 -0.015 0.000 2.452 108 N HA 0.029 4.766 4.740 -0.005 0.000 0.266 108 N C 0.143 175.838 175.510 0.308 0.000 1.209 108 N CA -0.158 52.974 53.050 0.138 0.000 0.929 108 N CB 0.907 39.482 38.487 0.146 0.000 1.063 108 N HN 0.057 nan 8.380 nan 0.000 0.472 109 V N 3.036 123.117 119.914 0.278 0.000 2.446 109 V HA 0.251 4.368 4.120 -0.005 0.000 0.276 109 V C 1.253 177.447 176.094 0.166 0.000 1.030 109 V CA -0.358 62.105 62.300 0.272 0.000 1.033 109 V CB 0.311 32.253 31.823 0.198 0.000 0.993 109 V HN 0.683 nan 8.190 nan 0.000 0.477 110 G N 4.057 112.929 108.800 0.121 0.000 2.356 110 G HA2 0.547 4.504 3.960 -0.005 0.000 0.322 110 G HA3 0.547 4.504 3.960 -0.005 0.000 0.322 110 G C -0.816 174.081 174.900 -0.006 0.000 1.125 110 G CA -0.428 44.707 45.100 0.058 0.000 0.885 110 G HN 0.532 nan 8.290 nan 0.000 0.467 111 V N 2.836 122.728 119.914 -0.037 0.000 2.350 111 V HA 0.192 4.309 4.120 -0.005 0.000 0.276 111 V C 0.143 176.147 176.094 -0.150 0.000 1.028 111 V CA -0.628 61.617 62.300 -0.090 0.000 0.860 111 V CB 1.466 33.239 31.823 -0.082 0.000 0.990 111 V HN 0.509 nan 8.190 nan 0.000 0.453 112 V N 7.254 127.051 119.914 -0.195 0.000 2.356 112 V HA 0.293 4.410 4.120 -0.005 0.000 0.258 112 V C 0.161 175.991 176.094 -0.440 0.000 1.065 112 V CA -0.122 62.021 62.300 -0.262 0.000 0.935 112 V CB 0.582 32.254 31.823 -0.253 0.000 1.061 112 V HN 0.588 nan 8.190 nan 0.000 0.484 113 L N 5.757 126.793 121.223 -0.311 0.000 2.289 113 L HA 0.575 4.912 4.340 -0.005 0.000 0.285 113 L C -0.508 176.262 176.870 -0.167 0.000 1.049 113 L CA -0.148 54.515 54.840 -0.294 0.000 0.804 113 L CB 1.366 43.323 42.059 -0.170 0.000 1.195 113 L HN 0.464 nan 8.230 nan 0.000 0.428 114 F N 2.372 122.116 119.950 -0.342 0.000 2.426 114 F HA 0.266 4.792 4.527 -0.003 0.000 0.348 114 F C 0.513 175.912 175.800 -0.668 0.000 1.124 114 F CA -0.835 56.798 58.000 -0.612 0.000 1.008 114 F CB 1.529 39.918 39.000 -1.018 0.000 1.139 114 F HN 0.538 nan 8.300 nan 0.000 0.452 115 N N 3.903 122.411 118.700 -0.320 0.000 2.558 115 N HA 0.167 4.904 4.740 -0.005 0.000 0.233 115 N C -0.085 175.232 175.510 -0.322 0.000 1.038 115 N CA -0.408 52.491 53.050 -0.252 0.000 0.934 115 N CB 0.437 38.889 38.487 -0.059 0.000 1.175 115 N HN 0.471 nan 8.380 nan 0.000 0.512 116 F N 1.611 121.420 119.950 -0.235 0.000 2.797 116 F HA 0.266 4.789 4.527 -0.006 0.000 0.302 116 F C 1.834 177.207 175.800 -0.711 0.000 1.130 116 F CA -0.341 57.292 58.000 -0.611 0.000 1.387 116 F CB -0.177 38.169 39.000 -1.090 0.000 1.107 116 F HN 0.354 nan 8.300 nan 0.000 0.577 117 G N -0.109 108.622 108.800 -0.114 0.000 2.616 117 G HA2 0.379 4.336 3.960 -0.005 0.000 0.268 117 G HA3 0.379 4.336 3.960 -0.005 0.000 0.268 117 G C 0.987 175.925 174.900 0.064 0.000 1.213 117 G CA 0.183 45.342 45.100 0.098 0.000 0.926 117 G HN 0.214 nan 8.290 nan 0.000 0.523 118 K N -0.590 119.878 120.400 0.113 0.000 2.400 118 K HA 0.206 4.523 4.320 -0.005 0.000 0.194 118 K C 0.861 177.509 176.600 0.080 0.000 1.033 118 K CA 0.778 57.113 56.287 0.080 0.000 1.021 118 K CB -0.150 32.401 32.500 0.086 0.000 0.808 118 K HN 0.587 nan 8.250 nan 0.000 0.505 119 E N 1.000 121.264 120.200 0.107 0.000 2.222 119 E HA 0.194 4.541 4.350 -0.005 0.000 0.272 119 E C -0.610 176.057 176.600 0.110 0.000 0.982 119 E CA -0.850 55.612 56.400 0.102 0.000 0.842 119 E CB 1.478 31.251 29.700 0.122 0.000 1.144 119 E HN 0.550 nan 8.360 nan 0.000 0.397 120 K N 1.075 121.528 120.400 0.088 0.000 2.469 120 K HA 0.124 4.441 4.320 -0.005 0.000 0.274 120 K C -0.705 175.984 176.600 0.148 0.000 0.983 120 K CA -0.009 56.334 56.287 0.094 0.000 0.974 120 K CB 0.454 32.984 32.500 0.050 0.000 0.913 120 K HN 0.425 nan 8.250 nan 0.000 0.493 121 F N 1.710 121.654 119.950 -0.010 0.000 2.458 121 F HA 0.241 4.765 4.527 -0.005 0.000 0.336 121 F C -0.523 175.266 175.800 -0.018 0.000 1.114 121 F CA -0.833 57.145 58.000 -0.037 0.000 0.987 121 F CB 1.579 40.560 39.000 -0.031 0.000 1.130 121 F HN 0.530 nan 8.300 nan 0.000 0.458 122 E N 5.611 125.332 120.200 -0.798 0.000 2.146 122 E HA 0.317 4.664 4.350 -0.005 0.000 0.282 122 E C -0.954 175.143 176.600 -0.839 0.000 0.989 122 E CA -0.476 55.570 56.400 -0.590 0.000 0.799 122 E CB 2.108 31.590 29.700 -0.363 0.000 1.088 122 E HN 0.352 nan 8.360 nan 0.000 0.397 123 V N 4.295 123.999 119.914 -0.350 0.000 2.398 123 V HA 0.281 4.398 4.120 -0.005 0.000 0.286 123 V C 0.202 176.289 176.094 -0.011 0.000 1.026 123 V CA -0.798 61.433 62.300 -0.116 0.000 0.868 123 V CB 1.361 33.276 31.823 0.154 0.000 0.982 123 V HN 0.396 nan 8.190 nan 0.000 0.443 124 K N 3.034 123.425 120.400 -0.014 0.000 2.208 124 K HA 0.429 4.746 4.320 -0.005 0.000 0.247 124 K C -0.222 176.412 176.600 0.057 0.000 0.953 124 K CA -1.020 55.272 56.287 0.009 0.000 0.837 124 K CB 1.865 34.355 32.500 -0.017 0.000 1.131 124 K HN 0.629 nan 8.250 nan 0.000 0.431 125 K N 0.306 120.728 120.400 0.037 0.000 2.524 125 K HA -0.005 4.312 4.320 -0.005 0.000 0.279 125 K C 0.647 177.285 176.600 0.063 0.000 0.993 125 K CA 1.554 57.858 56.287 0.030 0.000 1.030 125 K CB -0.108 32.363 32.500 -0.048 0.000 0.891 125 K HN 0.785 nan 8.250 nan 0.000 0.488 126 G N 3.078 111.951 108.800 0.120 0.000 2.195 126 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.246 126 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.246 126 G C -0.489 174.581 174.900 0.284 0.000 0.984 126 G CA 0.176 45.401 45.100 0.208 0.000 0.633 126 G HN 0.729 nan 8.290 nan 0.000 0.525 127 D N 0.831 121.324 120.400 0.154 0.000 2.350 127 D HA 0.408 5.045 4.640 -0.005 0.000 0.249 127 D C 0.948 177.226 176.300 -0.036 0.000 1.119 127 D CA -0.065 53.977 54.000 0.070 0.000 0.886 127 D CB 0.515 41.348 40.800 0.054 0.000 1.195 127 D HN 0.338 nan 8.370 nan 0.000 0.437 128 R N 2.281 122.660 120.500 -0.202 0.000 2.248 128 R HA 0.168 4.505 4.340 -0.005 0.000 0.337 128 R C 0.517 176.743 176.300 -0.125 0.000 1.085 128 R CA -0.182 55.706 56.100 -0.352 0.000 0.934 128 R CB 0.196 30.207 30.300 -0.481 0.000 1.034 128 R HN 0.409 nan 8.270 nan 0.000 0.465 129 I N -0.978 119.546 120.570 -0.076 0.000 4.081 129 I HA 0.474 4.641 4.170 -0.005 0.000 0.333 129 I C 0.222 176.315 176.117 -0.041 0.000 1.413 129 I CA -0.368 60.933 61.300 0.002 0.000 1.110 129 I CB 0.747 38.789 38.000 0.070 0.000 1.082 129 I HN 0.440 nan 8.210 nan 0.000 0.402 130 A N 0.876 123.654 122.820 -0.069 0.000 2.483 130 A HA 0.786 5.103 4.320 -0.005 0.000 0.294 130 A C -1.725 175.818 177.584 -0.068 0.000 1.077 130 A CA -0.594 51.403 52.037 -0.068 0.000 0.633 130 A CB 0.842 19.802 19.000 -0.067 0.000 1.318 130 A HN 0.360 nan 8.150 nan 0.000 0.455 131 Q N -0.333 119.435 119.800 -0.053 0.000 2.456 131 Q HA 0.797 5.134 4.340 -0.005 0.000 0.283 131 Q C -1.909 174.078 176.000 -0.021 0.000 1.084 131 Q CA -0.877 54.904 55.803 -0.037 0.000 0.801 131 Q CB 2.064 30.773 28.738 -0.048 0.000 1.434 131 Q HN 1.003 nan 8.270 nan 0.000 0.419 132 L N 2.240 123.471 121.223 0.013 0.000 2.298 132 L HA 0.566 4.903 4.340 -0.005 0.000 0.284 132 L C -1.537 175.337 176.870 0.006 0.000 1.013 132 L CA -0.477 54.371 54.840 0.014 0.000 0.824 132 L CB 1.343 43.429 42.059 0.045 0.000 1.221 132 L HN 0.706 nan 8.230 nan 0.000 0.418 133 I N 4.512 125.045 120.570 -0.062 0.000 2.377 133 I HA 0.239 4.406 4.170 -0.005 0.000 0.293 133 I C -0.171 175.852 176.117 -0.157 0.000 0.987 133 I CA -0.559 60.683 61.300 -0.097 0.000 1.185 133 I CB 1.646 39.571 38.000 -0.126 0.000 1.341 133 I HN 0.616 nan 8.210 nan 0.000 0.455 134 C N 7.213 126.451 119.300 -0.102 0.000 2.365 134 C HA 0.173 4.630 4.460 -0.005 0.000 0.412 134 C C 0.542 175.426 174.990 -0.177 0.000 1.023 134 C CA -0.569 58.379 59.018 -0.115 0.000 1.287 134 C CB -1.623 26.105 27.740 -0.019 0.000 1.675 134 C HN 0.571 nan 8.230 nan 0.000 0.520 135 E N 4.148 124.139 120.200 -0.348 0.000 2.257 135 E HA 0.140 4.487 4.350 -0.005 0.000 0.278 135 E C 0.090 176.586 176.600 -0.173 0.000 1.049 135 E CA 0.136 56.345 56.400 -0.317 0.000 0.876 135 E CB 0.708 30.067 29.700 -0.569 0.000 1.035 135 E HN 0.683 nan 8.360 nan 0.000 0.419 136 R N 2.948 123.379 120.500 -0.116 0.000 2.442 136 R HA 0.350 4.687 4.340 -0.005 0.000 0.291 136 R C 0.595 176.805 176.300 -0.151 0.000 1.069 136 R CA 0.038 56.074 56.100 -0.107 0.000 1.022 136 R CB 0.256 30.483 30.300 -0.122 0.000 0.976 136 R HN 0.509 nan 8.270 nan 0.000 0.443 137 I N -1.402 119.069 120.570 -0.165 0.000 3.042 137 I HA 0.536 4.703 4.170 -0.005 0.000 0.310 137 I C -0.817 175.097 176.117 -0.339 0.000 1.117 137 I CA -1.252 59.884 61.300 -0.272 0.000 1.003 137 I CB 1.782 39.649 38.000 -0.222 0.000 1.228 137 I HN 0.288 nan 8.210 nan 0.000 0.443 138 F N 1.108 120.965 119.950 -0.155 0.000 2.378 138 F HA 0.438 4.961 4.527 -0.005 0.000 0.325 138 F C -0.672 174.969 175.800 -0.265 0.000 1.097 138 F CA -0.579 57.359 58.000 -0.104 0.000 1.079 138 F CB 1.214 40.195 39.000 -0.032 0.000 1.240 138 F HN 0.337 nan 8.300 nan 0.000 0.519 139 Y N 1.808 122.258 120.300 0.250 0.000 2.836 139 Y HA 0.277 4.824 4.550 -0.005 0.000 0.359 139 Y C -1.865 174.087 175.900 0.087 0.000 1.060 139 Y CA -2.066 56.112 58.100 0.131 0.000 1.161 139 Y CB -0.673 37.844 38.460 0.096 0.000 1.225 139 Y HN 0.279 nan 8.280 nan 0.000 0.621 140 P HA 0.279 nan 4.420 nan 0.000 0.274 140 P C -0.216 177.126 177.300 0.069 0.000 1.231 140 P CA -0.199 62.943 63.100 0.071 0.000 0.790 140 P CB 0.967 32.678 31.700 0.018 0.000 0.951 141 E N 1.792 122.015 120.200 0.038 0.000 2.354 141 E HA 0.267 4.614 4.350 -0.005 0.000 0.269 141 E C -0.307 176.304 176.600 0.019 0.000 1.036 141 E CA -0.627 55.791 56.400 0.030 0.000 0.876 141 E CB 0.450 30.161 29.700 0.018 0.000 1.009 141 E HN 0.659 nan 8.360 nan 0.000 0.416 142 I N 1.149 121.732 120.570 0.021 0.000 2.365 142 I HA 0.363 4.530 4.170 -0.005 0.000 0.291 142 I C 0.045 176.168 176.117 0.009 0.000 1.004 142 I CA -0.181 61.128 61.300 0.015 0.000 1.311 142 I CB 1.020 39.032 38.000 0.018 0.000 1.401 142 I HN 0.713 nan 8.210 nan 0.000 0.491 143 E N 7.311 127.514 120.200 0.005 0.000 2.241 143 E HA 0.213 4.560 4.350 -0.005 0.000 0.263 143 E C -1.251 175.351 176.600 0.004 0.000 0.882 143 E CA -0.694 55.707 56.400 0.003 0.000 0.769 143 E CB 1.381 31.081 29.700 -0.001 0.000 1.185 143 E HN 0.665 nan 8.360 nan 0.000 0.415 144 E N 3.522 123.725 120.200 0.004 0.000 2.289 144 E HA 0.303 4.650 4.350 -0.005 0.000 0.278 144 E C -0.632 175.969 176.600 0.003 0.000 1.032 144 E CA -0.614 55.789 56.400 0.004 0.000 0.854 144 E CB 1.123 30.826 29.700 0.005 0.000 1.046 144 E HN 0.350 nan 8.360 nan 0.000 0.409 145 V N 0.337 120.252 119.914 0.003 0.000 3.001 145 V HA 0.507 4.624 4.120 -0.005 0.000 0.314 145 V C 1.024 177.120 176.094 0.003 0.000 1.099 145 V CA 0.090 62.392 62.300 0.002 0.000 0.989 145 V CB 0.775 32.599 31.823 0.001 0.000 1.040 145 V HN 0.852 nan 8.190 nan 0.000 0.434 146 Q N 1.383 121.184 119.800 0.003 0.000 2.050 146 Q HA 0.462 4.799 4.340 -0.005 0.000 0.202 146 Q C 1.127 177.129 176.000 0.004 0.000 0.980 146 Q CA 2.293 58.098 55.803 0.003 0.000 0.840 146 Q CB -0.448 28.291 28.738 0.002 0.000 0.898 146 Q HN 2.318 nan 8.270 nan 0.000 0.424 147 A N -1.837 120.984 122.820 0.003 0.000 2.609 147 A HA 0.711 5.028 4.320 -0.005 0.000 0.291 147 A C -0.980 176.606 177.584 0.004 0.000 1.096 147 A CA -0.639 51.400 52.037 0.004 0.000 0.684 147 A CB 1.046 20.048 19.000 0.004 0.000 1.282 147 A HN 0.474 nan 8.150 nan 0.000 0.412 148 L N 1.063 122.289 121.223 0.005 0.000 2.400 148 L HA 0.384 4.720 4.340 -0.005 0.000 0.264 148 L C 0.130 177.002 176.870 0.004 0.000 1.061 148 L CA -1.094 53.749 54.840 0.004 0.000 0.799 148 L CB 0.830 42.892 42.059 0.006 0.000 1.240 148 L HN 0.882 nan 8.230 nan 0.000 0.461 149 D N -0.734 119.667 120.400 0.003 0.000 2.362 149 D HA 0.004 4.641 4.640 -0.005 0.000 0.242 149 D C -0.614 175.689 176.300 0.004 0.000 1.132 149 D CA -0.323 53.679 54.000 0.003 0.000 0.907 149 D CB 0.755 41.556 40.800 0.001 0.000 1.195 149 D HN 0.274 nan 8.370 nan 0.000 0.429 150 D N -0.780 119.623 120.400 0.004 0.000 2.329 150 D HA 0.510 5.147 4.640 -0.005 0.000 0.246 150 D C 0.455 176.758 176.300 0.005 0.000 1.111 150 D CA -0.311 53.692 54.000 0.005 0.000 0.941 150 D CB 1.524 42.327 40.800 0.005 0.000 1.169 150 D HN 0.720 nan 8.370 nan 0.000 0.441 151 T N -3.168 111.389 114.554 0.006 0.000 2.831 151 T HA 0.375 4.722 4.350 -0.005 0.000 0.287 151 T C 0.807 175.510 174.700 0.005 0.000 1.070 151 T CA -0.832 61.271 62.100 0.005 0.000 1.010 151 T CB 1.713 70.584 68.868 0.005 0.000 1.264 151 T HN 0.296 nan 8.240 nan 0.000 0.532 152 E N -0.019 120.183 120.200 0.004 0.000 2.072 152 E HA -0.089 4.258 4.350 -0.005 0.000 0.190 152 E C 2.232 178.835 176.600 0.005 0.000 0.982 152 E CA 0.571 56.974 56.400 0.004 0.000 0.803 152 E CB -0.047 29.655 29.700 0.003 0.000 0.755 152 E HN 0.598 nan 8.360 nan 0.000 0.453 153 R N 0.941 121.443 120.500 0.003 0.000 2.091 153 R HA -0.140 4.197 4.340 -0.005 0.000 0.238 153 R C 1.417 177.723 176.300 0.009 0.000 1.136 153 R CA 1.541 57.644 56.100 0.004 0.000 0.959 153 R CB -0.458 29.841 30.300 -0.001 0.000 0.856 153 R HN 0.221 nan 8.270 nan 0.000 0.437 154 G N -0.488 108.318 108.800 0.010 0.000 2.622 154 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.307 154 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.307 154 G C 0.461 175.373 174.900 0.020 0.000 1.226 154 G CA 0.512 45.620 45.100 0.014 0.000 0.997 154 G HN 0.421 nan 8.290 nan 0.000 0.551 155 S N 1.865 117.581 115.700 0.027 0.000 2.634 155 S HA 0.436 4.903 4.470 -0.005 0.000 0.221 155 S C 1.165 175.798 174.600 0.055 0.000 0.952 155 S CA 0.723 58.948 58.200 0.041 0.000 0.930 155 S CB 0.153 63.377 63.200 0.040 0.000 0.780 155 S HN 1.304 nan 8.310 nan 0.000 0.498 156 G N 0.966 109.789 108.800 0.039 0.000 2.313 156 G HA2 0.498 4.455 3.960 -0.005 0.000 0.250 156 G HA3 0.498 4.455 3.960 -0.005 0.000 0.250 156 G C 0.174 175.097 174.900 0.038 0.000 1.281 156 G CA 0.204 45.328 45.100 0.040 0.000 0.917 156 G HN 0.456 nan 8.290 nan 0.000 0.501 157 G N 0.229 109.073 108.800 0.073 0.000 2.489 157 G HA2 0.520 4.477 3.960 -0.005 0.000 0.305 157 G HA3 0.520 4.477 3.960 -0.005 0.000 0.305 157 G C -0.351 174.621 174.900 0.120 0.000 1.311 157 G CA -0.774 44.335 45.100 0.015 0.000 0.813 157 G HN 0.822 nan 8.290 nan 0.000 0.480 158 F N 0.109 120.059 119.950 -0.001 0.000 2.943 158 F HA -0.074 4.451 4.527 -0.003 0.000 0.258 158 F C 1.818 177.617 175.800 -0.003 0.000 0.995 158 F CA 1.936 59.935 58.000 -0.002 0.000 0.896 158 F CB -1.154 37.845 39.000 -0.002 0.000 0.821 158 F HN 2.135 nan 8.300 nan 0.000 0.828 159 G N -0.896 107.939 108.800 0.058 0.000 2.141 159 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.242 159 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.242 159 G C 1.096 176.019 174.900 0.038 0.000 0.982 159 G CA 0.768 45.895 45.100 0.044 0.000 0.662 159 G HN 1.323 nan 8.290 nan 0.000 0.527 160 S N -0.180 115.545 115.700 0.042 0.000 2.440 160 S HA -0.138 4.329 4.470 -0.005 0.000 0.240 160 S C 2.213 176.823 174.600 0.017 0.000 1.014 160 S CA 2.405 60.626 58.200 0.035 0.000 0.980 160 S CB -0.681 62.542 63.200 0.037 0.000 0.775 160 S HN 1.620 nan 8.310 nan 0.000 0.499 161 T N -2.268 112.290 114.554 0.007 0.000 3.107 161 T HA 0.531 4.878 4.350 -0.005 0.000 0.249 161 T C 1.138 175.839 174.700 0.002 0.000 1.096 161 T CA 0.360 62.461 62.100 0.001 0.000 1.012 161 T CB -0.446 68.418 68.868 -0.007 0.000 0.977 161 T HN 1.381 nan 8.240 nan 0.000 0.527 162 G N 1.319 110.123 108.800 0.006 0.000 2.631 162 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.504 162 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.504 162 G C 0.049 174.950 174.900 0.003 0.000 1.306 162 G CA -0.215 44.888 45.100 0.005 0.000 0.897 162 G HN 0.133 nan 8.290 nan 0.000 0.520 163 K N 0.313 120.715 120.400 0.002 0.000 2.308 163 K HA 0.113 4.430 4.320 -0.005 0.000 0.197 163 K C 1.021 177.619 176.600 -0.003 0.000 1.049 163 K CA 1.565 57.852 56.287 0.000 0.000 0.991 163 K CB 0.289 32.789 32.500 0.001 0.000 0.836 163 K HN 0.822 nan 8.250 nan 0.000 0.500 164 N N 0.000 118.698 118.700 -0.004 0.000 1.763 164 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 164 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 164 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667