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 2j0q_1_F DATA FIRST_RESID 4 DATA SEQUENCE DFYLRYYVGH KGKFGHEFLE FEFRPDGKLR YANNSNYKND VMIRKEAYVH DATA SEQUENCE KSVMEELKRI IDDSEITKED DALWPPPDRV GRQELEIVIG DEHISFTTSK DATA SEQUENCE IGSLIDVNQS KDPEGLRVFY YLVQDLKCLV FSLIGLHFKI KPI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.416 176.300 0.193 0.000 2.045 4 D CA 0.000 54.074 54.000 0.123 0.000 0.868 4 D CB 0.000 40.842 40.800 0.069 0.000 0.688 5 F N 3.993 123.979 119.950 0.061 0.000 2.522 5 F HA 0.731 5.259 4.527 0.000 0.000 0.324 5 F C -1.678 174.228 175.800 0.176 0.000 1.077 5 F CA -0.499 57.550 58.000 0.081 0.000 0.944 5 F CB 1.440 40.460 39.000 0.034 0.000 1.175 5 F HN 0.268 nan 8.300 nan 0.000 0.468 6 Y N 6.207 125.949 120.300 -0.931 0.000 2.521 6 Y HA 0.617 5.167 4.550 0.001 0.000 0.332 6 Y C -2.446 173.029 175.900 -0.709 0.000 1.121 6 Y CA -1.391 56.368 58.100 -0.569 0.000 1.037 6 Y CB 1.502 39.788 38.460 -0.289 0.000 1.330 6 Y HN 0.775 nan 8.280 nan 0.000 0.452 7 L N 5.894 126.400 121.223 -1.195 0.000 2.565 7 L HA 0.722 5.062 4.340 0.001 0.000 0.261 7 L C -2.118 174.430 176.870 -0.537 0.000 0.932 7 L CA -0.531 53.869 54.840 -0.733 0.000 0.878 7 L CB 2.233 44.161 42.059 -0.218 0.000 1.333 7 L HN 0.814 nan 8.230 nan 0.000 0.409 8 R N 3.324 123.586 120.500 -0.397 0.000 2.604 8 R HA 0.540 4.880 4.340 0.001 0.000 0.281 8 R C -2.229 173.984 176.300 -0.145 0.000 1.020 8 R CA -0.598 55.366 56.100 -0.226 0.000 0.899 8 R CB 1.722 31.929 30.300 -0.155 0.000 1.205 8 R HN 0.773 nan 8.270 nan 0.000 0.450 9 Y N 3.630 123.596 120.300 -0.558 0.000 2.524 9 Y HA 0.561 5.111 4.550 0.000 0.000 0.344 9 Y C -1.835 173.897 175.900 -0.281 0.000 1.012 9 Y CA -0.831 56.965 58.100 -0.507 0.000 1.068 9 Y CB 1.660 39.544 38.460 -0.959 0.000 1.249 9 Y HN 0.641 nan 8.280 nan 0.000 0.468 10 Y N 4.194 123.882 120.300 -1.021 0.000 2.581 10 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 10 Y C -2.260 173.113 175.900 -0.878 0.000 1.108 10 Y CA -1.024 56.621 58.100 -0.757 0.000 1.033 10 Y CB 1.721 39.957 38.460 -0.374 0.000 1.318 10 Y HN 0.684 nan 8.280 nan 0.000 0.459 11 V N 4.704 123.825 119.914 -1.322 0.000 2.852 11 V HA 0.946 5.066 4.120 0.001 0.000 0.300 11 V C -0.951 174.615 176.094 -0.880 0.000 1.205 11 V CA 0.570 62.348 62.300 -0.871 0.000 0.940 11 V CB 1.341 32.973 31.823 -0.318 0.000 1.047 11 V HN 1.492 nan 8.190 nan 0.000 0.429 12 G N 4.416 112.901 108.800 -0.524 0.000 2.428 12 G HA2 0.769 4.729 3.960 0.001 0.000 0.304 12 G HA3 0.769 4.729 3.960 0.001 0.000 0.304 12 G C -1.361 173.658 174.900 0.198 0.000 1.303 12 G CA 0.239 45.245 45.100 -0.156 0.000 0.825 12 G HN 2.179 nan 8.290 nan 0.000 0.484 13 H N -2.146 117.078 119.070 0.256 0.000 2.917 13 H HA 0.750 5.307 4.556 0.001 0.000 0.299 13 H C -1.492 174.008 175.328 0.287 0.000 1.418 13 H CA -1.109 55.074 56.048 0.225 0.000 1.138 13 H CB 1.321 31.169 29.762 0.144 0.000 1.830 13 H HN 0.495 nan 8.280 nan 0.000 0.514 14 K N 0.888 121.487 120.400 0.333 0.000 2.604 14 K HA 0.592 4.912 4.320 0.001 0.000 0.247 14 K C -0.844 175.881 176.600 0.209 0.000 0.956 14 K CA -0.277 56.144 56.287 0.225 0.000 0.896 14 K CB 2.162 34.715 32.500 0.088 0.000 1.131 14 K HN 0.846 nan 8.250 nan 0.000 0.440 15 G N 0.948 109.884 108.800 0.228 0.000 3.166 15 G HA2 0.143 4.104 3.960 0.001 0.000 0.267 15 G HA3 0.143 4.104 3.960 0.001 0.000 0.267 15 G C 0.052 174.953 174.900 0.002 0.000 1.256 15 G CA -0.808 44.357 45.100 0.108 0.000 0.859 15 G HN 0.492 nan 8.290 nan 0.000 0.590 16 K N -0.922 119.368 120.400 -0.184 0.000 2.585 16 K HA 0.074 4.394 4.320 0.001 0.000 0.194 16 K C 0.187 176.477 176.600 -0.516 0.000 1.037 16 K CA 1.290 57.346 56.287 -0.385 0.000 0.964 16 K CB -0.205 31.971 32.500 -0.540 0.000 0.787 16 K HN 0.183 nan 8.250 nan 0.000 0.488 17 F N 1.170 121.193 119.950 0.121 0.000 2.772 17 F HA 0.368 4.895 4.527 0.001 0.000 0.302 17 F C 1.162 177.024 175.800 0.102 0.000 1.136 17 F CA -0.213 57.858 58.000 0.118 0.000 1.322 17 F CB 0.613 39.731 39.000 0.197 0.000 0.967 17 F HN 0.305 nan 8.300 nan 0.000 0.513 18 G N 0.446 109.360 108.800 0.189 0.000 2.527 18 G HA2 -0.275 3.685 3.960 0.001 0.000 0.227 18 G HA3 -0.275 3.685 3.960 0.001 0.000 0.227 18 G C -0.566 174.462 174.900 0.214 0.000 1.291 18 G CA -0.549 44.653 45.100 0.169 0.000 0.904 18 G HN 0.529 nan 8.290 nan 0.000 0.577 19 H N 2.087 121.216 119.070 0.098 0.000 2.908 19 H HA 0.460 5.016 4.556 0.001 0.000 0.269 19 H C -0.113 175.265 175.328 0.084 0.000 1.303 19 H CA -0.174 55.953 56.048 0.132 0.000 1.341 19 H CB -0.173 29.717 29.762 0.213 0.000 1.519 19 H HN 0.414 nan 8.280 nan 0.000 0.505 20 E N 5.885 126.062 120.200 -0.039 0.000 2.105 20 E HA 0.163 4.513 4.350 0.001 0.000 0.285 20 E C -0.986 175.424 176.600 -0.316 0.000 1.055 20 E CA -0.408 55.807 56.400 -0.309 0.000 0.843 20 E CB 0.741 30.198 29.700 -0.405 0.000 1.067 20 E HN 0.444 nan 8.360 nan 0.000 0.398 21 F N 1.134 120.862 119.950 -0.370 0.000 2.662 21 F HA 0.560 5.088 4.527 0.000 0.000 0.312 21 F C -1.886 173.753 175.800 -0.269 0.000 1.113 21 F CA -1.399 56.380 58.000 -0.369 0.000 0.951 21 F CB 1.321 40.102 39.000 -0.367 0.000 1.344 21 F HN 0.227 nan 8.300 nan 0.000 0.462 22 L N 2.515 123.741 121.223 0.005 0.000 2.406 22 L HA 0.576 4.916 4.340 0.001 0.000 0.270 22 L C -1.631 175.297 176.870 0.097 0.000 0.982 22 L CA -0.109 54.750 54.840 0.031 0.000 0.843 22 L CB 1.596 43.729 42.059 0.122 0.000 1.225 22 L HN 1.043 nan 8.230 nan 0.000 0.412 23 E N 5.180 125.479 120.200 0.165 0.000 2.272 23 E HA 0.568 4.918 4.350 0.001 0.000 0.269 23 E C -1.867 174.826 176.600 0.155 0.000 0.877 23 E CA -0.640 55.835 56.400 0.125 0.000 0.755 23 E CB 2.080 31.910 29.700 0.217 0.000 1.192 23 E HN 0.468 nan 8.360 nan 0.000 0.422 24 F N 1.082 121.123 119.950 0.152 0.000 2.599 24 F HA 0.689 5.216 4.527 0.000 0.000 0.311 24 F C -1.061 174.763 175.800 0.040 0.000 1.076 24 F CA -0.944 57.120 58.000 0.106 0.000 0.937 24 F CB 1.645 40.745 39.000 0.166 0.000 1.282 24 F HN 0.372 nan 8.300 nan 0.000 0.460 25 E N 1.700 122.003 120.200 0.171 0.000 2.356 25 E HA 0.541 4.891 4.350 0.001 0.000 0.275 25 E C -2.290 174.225 176.600 -0.142 0.000 0.904 25 E CA -0.864 55.564 56.400 0.046 0.000 0.757 25 E CB 2.323 32.064 29.700 0.068 0.000 1.232 25 E HN 0.655 nan 8.360 nan 0.000 0.442 26 F N 2.435 122.440 119.950 0.093 0.000 2.513 26 F HA 0.439 4.967 4.527 0.000 0.000 0.358 26 F C 0.370 176.254 175.800 0.141 0.000 1.118 26 F CA -0.680 57.386 58.000 0.110 0.000 1.037 26 F CB 1.386 40.477 39.000 0.152 0.000 1.276 26 F HN 0.182 nan 8.300 nan 0.000 0.446 27 R N 3.942 124.626 120.500 0.307 0.000 2.560 27 R HA 0.269 4.609 4.340 0.001 0.000 0.270 27 R C -1.442 175.013 176.300 0.258 0.000 1.074 27 R CA -1.476 54.816 56.100 0.321 0.000 1.140 27 R CB 0.576 30.969 30.300 0.155 0.000 1.073 27 R HN 0.241 nan 8.270 nan 0.000 0.527 28 P HA -0.177 nan 4.420 nan 0.000 0.218 28 P C -0.088 177.310 177.300 0.164 0.000 1.148 28 P CA 1.329 64.548 63.100 0.197 0.000 0.822 28 P CB -0.054 31.726 31.700 0.133 0.000 0.784 29 D N 0.249 120.729 120.400 0.134 0.000 2.977 29 D HA 0.058 4.698 4.640 0.001 0.000 0.241 29 D C 0.918 177.301 176.300 0.139 0.000 1.206 29 D CA -0.402 53.686 54.000 0.147 0.000 0.902 29 D CB -1.697 39.202 40.800 0.165 0.000 1.131 29 D HN 0.059 nan 8.370 nan 0.000 0.447 30 G N 1.372 110.265 108.800 0.155 0.000 2.263 30 G HA2 -0.348 3.613 3.960 0.001 0.000 0.266 30 G HA3 -0.348 3.613 3.960 0.001 0.000 0.266 30 G C 0.150 175.052 174.900 0.003 0.000 0.817 30 G CA 0.515 45.713 45.100 0.164 0.000 1.111 30 G HN 0.588 nan 8.290 nan 0.000 0.445 31 K N 0.017 120.306 120.400 -0.186 0.000 2.156 31 K HA 0.568 4.888 4.320 0.001 0.000 0.271 31 K C -0.086 176.382 176.600 -0.219 0.000 0.995 31 K CA -0.966 55.006 56.287 -0.526 0.000 0.890 31 K CB 0.669 32.721 32.500 -0.747 0.000 1.073 31 K HN 0.177 nan 8.250 nan 0.000 0.454 32 L N 5.831 126.927 121.223 -0.212 0.000 2.335 32 L HA 0.361 4.701 4.340 0.001 0.000 0.268 32 L C -0.553 176.252 176.870 -0.109 0.000 1.037 32 L CA -0.644 54.036 54.840 -0.266 0.000 0.895 32 L CB 0.512 42.407 42.059 -0.274 0.000 1.266 32 L HN 0.640 nan 8.230 nan 0.000 0.439 33 R N 3.439 123.896 120.500 -0.072 0.000 2.298 33 R HA 0.239 4.579 4.340 0.001 0.000 0.310 33 R C -1.262 175.110 176.300 0.119 0.000 1.068 33 R CA -0.085 56.037 56.100 0.036 0.000 0.957 33 R CB 1.034 31.358 30.300 0.041 0.000 1.003 33 R HN 0.444 nan 8.270 nan 0.000 0.454 34 Y N 1.324 121.631 120.300 0.012 0.000 2.536 34 Y HA 0.655 5.205 4.550 0.000 0.000 0.347 34 Y C -1.493 174.445 175.900 0.063 0.000 1.000 34 Y CA -0.847 57.295 58.100 0.069 0.000 1.051 34 Y CB 1.995 40.471 38.460 0.027 0.000 1.259 34 Y HN 0.652 nan 8.280 nan 0.000 0.468 35 A N 4.478 126.888 122.820 -0.683 0.000 2.540 35 A HA 0.439 4.759 4.320 0.001 0.000 0.297 35 A C -2.152 174.986 177.584 -0.743 0.000 1.056 35 A CA -0.863 50.805 52.037 -0.616 0.000 0.700 35 A CB 1.397 20.312 19.000 -0.143 0.000 1.280 35 A HN 0.728 nan 8.150 nan 0.000 0.398 36 N N 1.546 119.856 118.700 -0.650 0.000 2.354 36 N HA 0.495 5.236 4.740 0.001 0.000 0.287 36 N C -1.536 173.682 175.510 -0.486 0.000 1.016 36 N CA -0.244 52.527 53.050 -0.464 0.000 0.871 36 N CB 1.840 40.181 38.487 -0.243 0.000 1.299 36 N HN 0.757 nan 8.380 nan 0.000 0.482 37 N N 0.969 119.249 118.700 -0.700 0.000 2.249 37 N HA 0.580 5.321 4.740 0.001 0.000 0.296 37 N C -1.965 173.269 175.510 -0.460 0.000 1.051 37 N CA -0.280 52.358 53.050 -0.687 0.000 0.815 37 N CB 1.491 39.252 38.487 -1.210 0.000 1.487 37 N HN 0.406 nan 8.380 nan 0.000 0.475 38 S N 1.837 117.388 115.700 -0.248 0.000 2.586 38 S HA 0.363 4.834 4.470 0.001 0.000 0.277 38 S C -1.489 173.107 174.600 -0.006 0.000 1.131 38 S CA -0.708 57.434 58.200 -0.097 0.000 0.848 38 S CB 0.423 63.581 63.200 -0.070 0.000 1.091 38 S HN 0.587 nan 8.310 nan 0.000 0.453 39 N N 1.875 120.629 118.700 0.090 0.000 2.275 39 N HA 0.122 4.862 4.740 0.001 0.000 0.236 39 N C -0.717 174.896 175.510 0.172 0.000 1.154 39 N CA -0.159 52.959 53.050 0.115 0.000 0.866 39 N CB 0.075 38.634 38.487 0.120 0.000 1.093 39 N HN 0.649 nan 8.380 nan 0.000 0.515 40 Y N 3.217 123.509 120.300 -0.012 0.000 2.804 40 Y HA -0.150 4.400 4.550 0.001 0.000 0.338 40 Y C 0.537 176.359 175.900 -0.129 0.000 1.252 40 Y CA 0.325 58.281 58.100 -0.240 0.000 1.576 40 Y CB -0.051 38.151 38.460 -0.430 0.000 1.223 40 Y HN 0.110 nan 8.280 nan 0.000 0.536 41 K N 5.093 125.273 120.400 -0.366 0.000 3.148 41 K HA -0.382 3.938 4.320 0.001 0.000 0.267 41 K C -0.031 176.538 176.600 -0.051 0.000 0.996 41 K CA 0.851 57.007 56.287 -0.218 0.000 0.737 41 K CB -1.363 30.961 32.500 -0.294 0.000 1.308 41 K HN 0.951 nan 8.250 nan 0.000 0.470 42 N N -0.714 117.987 118.700 0.003 0.000 2.782 42 N HA -0.176 4.565 4.740 0.001 0.000 0.251 42 N C -0.041 175.482 175.510 0.022 0.000 1.101 42 N CA 1.517 54.580 53.050 0.021 0.000 0.764 42 N CB -0.694 37.798 38.487 0.009 0.000 1.122 42 N HN 0.564 nan 8.380 nan 0.000 0.561 43 D N 0.218 120.637 120.400 0.032 0.000 2.354 43 D HA 0.298 4.938 4.640 0.001 0.000 0.238 43 D C 0.690 176.991 176.300 0.001 0.000 1.250 43 D CA 0.121 54.133 54.000 0.020 0.000 0.911 43 D CB 1.068 41.887 40.800 0.031 0.000 1.163 43 D HN 0.075 nan 8.370 nan 0.000 0.456 44 V N -0.881 119.022 119.914 -0.018 0.000 3.103 44 V HA 0.545 4.665 4.120 0.001 0.000 0.318 44 V C 0.143 176.196 176.094 -0.069 0.000 1.114 44 V CA -1.203 61.078 62.300 -0.032 0.000 1.020 44 V CB 1.468 33.279 31.823 -0.019 0.000 1.085 44 V HN 0.551 nan 8.190 nan 0.000 0.446 45 M N 2.044 121.598 119.600 -0.077 0.000 2.249 45 M HA 0.445 4.925 4.480 0.001 0.000 0.340 45 M C -0.722 175.519 176.300 -0.098 0.000 1.166 45 M CA 0.779 56.008 55.300 -0.119 0.000 1.115 45 M CB -0.268 32.282 32.600 -0.084 0.000 1.606 45 M HN 0.618 nan 8.290 nan 0.000 0.448 46 I N 5.406 125.895 120.570 -0.136 0.000 2.474 46 I HA 0.502 4.672 4.170 0.001 0.000 0.294 46 I C -0.546 175.507 176.117 -0.106 0.000 1.005 46 I CA -0.779 60.468 61.300 -0.089 0.000 1.113 46 I CB 1.541 39.509 38.000 -0.054 0.000 1.289 46 I HN 0.686 nan 8.210 nan 0.000 0.436 47 R N 5.471 125.944 120.500 -0.044 0.000 2.686 47 R HA 0.711 5.051 4.340 0.001 0.000 0.283 47 R C -1.352 174.950 176.300 0.003 0.000 0.978 47 R CA -1.151 54.940 56.100 -0.015 0.000 0.897 47 R CB 2.488 32.790 30.300 0.004 0.000 1.192 47 R HN 0.453 nan 8.270 nan 0.000 0.457 48 K N 1.699 122.137 120.400 0.065 0.000 2.468 48 K HA 0.331 4.651 4.320 0.001 0.000 0.252 48 K C -1.085 175.551 176.600 0.060 0.000 0.932 48 K CA -0.707 55.496 56.287 -0.140 0.000 0.794 48 K CB 2.887 35.019 32.500 -0.613 0.000 1.241 48 K HN 0.515 nan 8.250 nan 0.000 0.428 49 E N 1.012 121.312 120.200 0.168 0.000 2.288 49 E HA 0.759 5.109 4.350 0.001 0.000 0.268 49 E C -1.354 175.472 176.600 0.377 0.000 0.885 49 E CA -1.051 55.483 56.400 0.224 0.000 0.767 49 E CB 2.323 32.139 29.700 0.194 0.000 1.220 49 E HN 0.637 nan 8.360 nan 0.000 0.427 50 A N 1.970 124.960 122.820 0.285 0.000 2.608 50 A HA 0.549 4.869 4.320 0.001 0.000 0.292 50 A C -2.114 175.602 177.584 0.220 0.000 1.066 50 A CA -0.645 51.600 52.037 0.347 0.000 0.676 50 A CB 0.844 20.056 19.000 0.354 0.000 1.277 50 A HN 0.580 nan 8.150 nan 0.000 0.413 51 Y N 0.389 120.751 120.300 0.104 0.000 2.341 51 Y HA 0.522 5.073 4.550 0.001 0.000 0.337 51 Y C 0.617 176.561 175.900 0.074 0.000 1.014 51 Y CA -0.663 57.496 58.100 0.098 0.000 1.111 51 Y CB 2.106 40.623 38.460 0.095 0.000 1.194 51 Y HN 0.709 nan 8.280 nan 0.000 0.462 52 V N -0.337 119.704 119.914 0.212 0.000 2.850 52 V HA 0.441 4.561 4.120 0.001 0.000 0.315 52 V C -0.205 176.022 176.094 0.222 0.000 1.064 52 V CA -0.973 61.436 62.300 0.181 0.000 0.979 52 V CB 1.605 33.543 31.823 0.193 0.000 1.039 52 V HN 0.846 nan 8.190 nan 0.000 0.452 53 H N 1.363 120.471 119.070 0.064 0.000 2.607 53 H HA 0.143 4.699 4.556 0.000 0.000 0.367 53 H C 1.443 176.794 175.328 0.039 0.000 1.181 53 H CA 0.147 56.225 56.048 0.050 0.000 1.402 53 H CB 1.939 31.714 29.762 0.022 0.000 1.474 53 H HN 0.886 nan 8.280 nan 0.000 0.596 54 K N 0.633 120.813 120.400 -0.366 0.000 2.281 54 K HA -0.142 4.178 4.320 0.001 0.000 0.203 54 K C 1.888 178.323 176.600 -0.275 0.000 1.046 54 K CA 1.386 57.502 56.287 -0.284 0.000 0.938 54 K CB -1.145 31.187 32.500 -0.280 0.000 0.737 54 K HN 0.673 nan 8.250 nan 0.000 0.458 55 S N 0.566 116.057 115.700 -0.349 0.000 2.382 55 S HA -0.111 4.359 4.470 0.001 0.000 0.228 55 S C 2.095 176.634 174.600 -0.102 0.000 1.027 55 S CA 1.215 59.321 58.200 -0.156 0.000 0.991 55 S CB -0.790 62.392 63.200 -0.031 0.000 0.823 55 S HN 0.300 nan 8.310 nan 0.000 0.469 56 V N 2.065 121.942 119.914 -0.061 0.000 2.323 56 V HA -0.096 4.024 4.120 0.001 0.000 0.244 56 V C 2.730 178.729 176.094 -0.159 0.000 1.041 56 V CA 1.685 63.943 62.300 -0.071 0.000 1.025 56 V CB -0.685 31.142 31.823 0.007 0.000 0.656 56 V HN 0.422 nan 8.190 nan 0.000 0.451 57 M N -0.344 119.173 119.600 -0.139 0.000 2.080 57 M HA -0.204 4.276 4.480 0.001 0.000 0.260 57 M C 2.222 178.311 176.300 -0.352 0.000 1.068 57 M CA 1.821 56.993 55.300 -0.213 0.000 1.109 57 M CB -1.213 31.343 32.600 -0.074 0.000 1.342 57 M HN 0.350 nan 8.290 nan 0.000 0.405 58 E N 0.412 120.458 120.200 -0.256 0.000 2.150 58 E HA -0.202 4.148 4.350 0.001 0.000 0.193 58 E C 1.785 178.232 176.600 -0.256 0.000 0.985 58 E CA 1.263 57.511 56.400 -0.254 0.000 0.814 58 E CB -0.038 29.558 29.700 -0.173 0.000 0.752 58 E HN 0.397 nan 8.360 nan 0.000 0.466 59 E N -0.565 119.501 120.200 -0.223 0.000 2.208 59 E HA -0.097 4.253 4.350 0.001 0.000 0.193 59 E C 1.707 178.160 176.600 -0.245 0.000 0.988 59 E CA 0.506 56.790 56.400 -0.193 0.000 0.828 59 E CB -0.277 29.336 29.700 -0.145 0.000 0.763 59 E HN 0.282 nan 8.360 nan 0.000 0.478 60 L N 1.032 122.046 121.223 -0.347 0.000 2.072 60 L HA 0.015 4.355 4.340 0.001 0.000 0.205 60 L C 2.162 178.763 176.870 -0.449 0.000 1.079 60 L CA 1.834 56.439 54.840 -0.392 0.000 0.752 60 L CB -0.621 41.131 42.059 -0.512 0.000 0.906 60 L HN 0.072 nan 8.230 nan 0.000 0.436 61 K N -0.757 119.196 120.400 -0.745 0.000 2.152 61 K HA -0.215 4.106 4.320 0.001 0.000 0.206 61 K C 2.369 178.808 176.600 -0.268 0.000 1.048 61 K CA 1.100 56.979 56.287 -0.680 0.000 0.933 61 K CB -0.083 31.982 32.500 -0.725 0.000 0.721 61 K HN 0.241 nan 8.250 nan 0.000 0.447 62 R N 0.643 121.005 120.500 -0.230 0.000 2.075 62 R HA -0.052 4.288 4.340 0.001 0.000 0.232 62 R C 2.239 178.483 176.300 -0.093 0.000 1.126 62 R CA 1.192 57.213 56.100 -0.132 0.000 0.963 62 R CB -0.221 30.004 30.300 -0.124 0.000 0.858 62 R HN 0.224 nan 8.270 nan 0.000 0.435 63 I N 0.897 121.402 120.570 -0.109 0.000 2.315 63 I HA -0.280 3.890 4.170 0.001 0.000 0.248 63 I C 2.079 178.182 176.117 -0.024 0.000 1.117 63 I CA 0.712 61.969 61.300 -0.071 0.000 1.404 63 I CB -0.115 37.831 38.000 -0.090 0.000 1.071 63 I HN 0.147 nan 8.210 nan 0.000 0.419 64 I N 0.471 121.039 120.570 -0.003 0.000 2.163 64 I HA -0.250 3.920 4.170 0.001 0.000 0.240 64 I C 2.194 178.354 176.117 0.072 0.000 1.081 64 I CA 1.573 62.920 61.300 0.078 0.000 1.353 64 I CB -1.350 36.757 38.000 0.179 0.000 1.054 64 I HN 0.233 nan 8.210 nan 0.000 0.407 65 D N 1.231 121.655 120.400 0.039 0.000 2.106 65 D HA -0.207 4.433 4.640 0.001 0.000 0.191 65 D C 1.724 178.043 176.300 0.032 0.000 0.997 65 D CA 1.490 55.512 54.000 0.037 0.000 0.834 65 D CB -0.286 40.517 40.800 0.004 0.000 0.956 65 D HN 0.296 nan 8.370 nan 0.000 0.448 66 D N -0.260 120.146 120.400 0.010 0.000 2.219 66 D HA -0.081 4.560 4.640 0.001 0.000 0.205 66 D C 2.100 178.411 176.300 0.019 0.000 0.970 66 D CA 0.826 54.829 54.000 0.006 0.000 0.851 66 D CB -0.224 40.568 40.800 -0.015 0.000 0.943 66 D HN 0.213 nan 8.370 nan 0.000 0.488 67 S N 0.155 115.874 115.700 0.032 0.000 2.453 67 S HA -0.119 4.351 4.470 0.001 0.000 0.231 67 S C 0.770 175.415 174.600 0.074 0.000 1.005 67 S CA 0.350 58.578 58.200 0.048 0.000 0.949 67 S CB -0.254 62.978 63.200 0.054 0.000 0.774 67 S HN 0.258 nan 8.310 nan 0.000 0.510 68 E N -0.298 119.952 120.200 0.083 0.000 2.360 68 E HA -0.212 4.138 4.350 0.001 0.000 0.238 68 E C 0.365 177.052 176.600 0.145 0.000 1.186 68 E CA 0.493 56.955 56.400 0.103 0.000 0.719 68 E CB -1.650 28.101 29.700 0.083 0.000 1.236 68 E HN 0.614 nan 8.360 nan 0.000 0.386 69 I N 0.270 120.944 120.570 0.173 0.000 2.439 69 I HA -0.173 3.997 4.170 0.001 0.000 0.251 69 I C 2.398 178.725 176.117 0.351 0.000 1.139 69 I CA 2.129 63.574 61.300 0.242 0.000 1.438 69 I CB -0.054 38.096 38.000 0.249 0.000 1.085 69 I HN 0.353 nan 8.210 nan 0.000 0.427 70 T N -2.709 112.009 114.554 0.274 0.000 3.139 70 T HA -0.097 4.254 4.350 0.001 0.000 0.267 70 T C 1.652 176.463 174.700 0.186 0.000 1.164 70 T CA 0.826 63.065 62.100 0.233 0.000 1.075 70 T CB -0.291 68.675 68.868 0.162 0.000 0.904 70 T HN 0.103 nan 8.240 nan 0.000 0.540 71 K N 0.414 120.926 120.400 0.187 0.000 2.361 71 K HA 0.264 4.585 4.320 0.001 0.000 0.194 71 K C 0.901 177.605 176.600 0.174 0.000 1.032 71 K CA 0.187 56.562 56.287 0.147 0.000 1.048 71 K CB 0.323 32.893 32.500 0.118 0.000 0.842 71 K HN 0.432 nan 8.250 nan 0.000 0.526 72 E N 0.431 120.789 120.200 0.264 0.000 2.322 72 E HA 0.245 4.596 4.350 0.001 0.000 0.257 72 E C -0.755 176.029 176.600 0.306 0.000 1.155 72 E CA -0.246 56.332 56.400 0.296 0.000 0.936 72 E CB 0.925 30.837 29.700 0.352 0.000 1.130 72 E HN -0.059 nan 8.360 nan 0.000 0.465 73 D N -0.835 119.660 120.400 0.157 0.000 2.803 73 D HA 0.090 4.730 4.640 0.001 0.000 0.218 73 D C -0.736 175.187 176.300 -0.629 0.000 1.245 73 D CA -0.461 53.502 54.000 -0.062 0.000 0.821 73 D CB 0.978 41.712 40.800 -0.108 0.000 1.626 73 D HN 0.317 nan 8.370 nan 0.000 0.487 74 D N 2.044 121.955 120.400 -0.814 0.000 2.363 74 D HA 0.099 4.739 4.640 0.001 0.000 0.226 74 D C 1.660 177.507 176.300 -0.755 0.000 1.020 74 D CA 0.592 53.724 54.000 -1.447 0.000 0.892 74 D CB -0.182 40.181 40.800 -0.727 0.000 0.900 74 D HN 0.340 nan 8.370 nan 0.000 0.531 75 A N 0.856 123.411 122.820 -0.442 0.000 1.940 75 A HA -0.198 4.123 4.320 0.001 0.000 0.221 75 A C 2.079 179.596 177.584 -0.113 0.000 1.190 75 A CA 1.622 53.534 52.037 -0.208 0.000 0.647 75 A CB -0.793 18.124 19.000 -0.137 0.000 0.821 75 A HN 0.414 nan 8.150 nan 0.000 0.457 76 L N -2.137 119.042 121.223 -0.073 0.000 2.640 76 L HA 0.141 4.482 4.340 0.001 0.000 0.230 76 L C 0.320 177.336 176.870 0.243 0.000 1.123 76 L CA -0.874 54.019 54.840 0.088 0.000 0.900 76 L CB -0.072 42.063 42.059 0.127 0.000 1.146 76 L HN 0.417 nan 8.230 nan 0.000 0.484 77 W N 1.207 122.497 121.300 -0.016 0.000 2.086 77 W HA 0.293 4.953 4.660 0.000 0.000 0.355 77 W C -1.847 174.656 176.519 -0.028 0.000 1.313 77 W CA -2.980 54.343 57.345 -0.036 0.000 1.358 77 W CB -0.955 28.459 29.460 -0.077 0.000 1.166 77 W HN -0.242 nan 8.180 nan 0.000 0.630 78 P HA 0.039 nan 4.420 nan 0.000 0.266 78 P C -2.198 175.169 177.300 0.112 0.000 1.195 78 P CA -0.444 62.722 63.100 0.110 0.000 0.768 78 P CB -0.109 31.628 31.700 0.063 0.000 0.838 79 P HA 0.286 nan 4.420 nan 0.000 0.282 79 P C -2.606 174.734 177.300 0.066 0.000 1.249 79 P CA -2.102 61.037 63.100 0.065 0.000 0.806 79 P CB -0.292 31.434 31.700 0.043 0.000 0.984 80 P HA 0.018 nan 4.420 nan 0.000 0.266 80 P C -0.296 177.039 177.300 0.059 0.000 1.186 80 P CA 0.922 64.068 63.100 0.075 0.000 0.767 80 P CB 0.290 32.035 31.700 0.075 0.000 0.820 81 D N 0.392 120.831 120.400 0.064 0.000 2.812 81 D HA 0.211 4.851 4.640 0.001 0.000 0.318 81 D C 0.855 177.189 176.300 0.056 0.000 1.234 81 D CA -0.636 53.393 54.000 0.050 0.000 0.989 81 D CB 0.496 41.320 40.800 0.041 0.000 1.442 81 D HN 0.000 nan 8.370 nan 0.000 0.537 82 R N -0.466 120.059 120.500 0.042 0.000 2.103 82 R HA -0.040 4.301 4.340 0.001 0.000 0.242 82 R C 1.950 178.278 176.300 0.046 0.000 1.142 82 R CA 1.267 57.392 56.100 0.042 0.000 0.960 82 R CB -0.673 29.641 30.300 0.024 0.000 0.858 82 R HN 0.336 nan 8.270 nan 0.000 0.439 83 V N -0.322 119.611 119.914 0.032 0.000 2.594 83 V HA -0.055 4.065 4.120 0.001 0.000 0.253 83 V C 1.294 177.416 176.094 0.048 0.000 1.069 83 V CA 1.462 63.767 62.300 0.009 0.000 1.082 83 V CB -0.497 31.330 31.823 0.007 0.000 0.680 83 V HN 0.686 nan 8.190 nan 0.000 0.469 84 G N -0.638 108.225 108.800 0.105 0.000 2.361 84 G HA2 0.189 4.149 3.960 0.001 0.000 0.331 84 G HA3 0.189 4.149 3.960 0.001 0.000 0.331 84 G C -0.974 174.019 174.900 0.156 0.000 1.324 84 G CA -0.442 44.762 45.100 0.174 0.000 0.984 84 G HN 0.317 nan 8.290 nan 0.000 0.586 85 R N -0.320 120.295 120.500 0.191 0.000 2.832 85 R HA 0.753 5.094 4.340 0.001 0.000 0.271 85 R C -0.901 175.517 176.300 0.195 0.000 0.996 85 R CA -0.696 55.525 56.100 0.202 0.000 0.977 85 R CB 1.635 32.080 30.300 0.242 0.000 1.168 85 R HN 0.577 nan 8.270 nan 0.000 0.482 86 Q N 1.678 121.608 119.800 0.217 0.000 2.304 86 Q HA 0.259 4.599 4.340 0.001 0.000 0.270 86 Q C -1.529 174.651 176.000 0.299 0.000 1.035 86 Q CA -0.599 55.347 55.803 0.238 0.000 0.781 86 Q CB 2.544 31.511 28.738 0.381 0.000 1.261 86 Q HN 0.563 nan 8.270 nan 0.000 0.444 87 E N 2.607 122.958 120.200 0.253 0.000 2.199 87 E HA 0.445 4.795 4.350 0.001 0.000 0.265 87 E C -1.499 175.283 176.600 0.303 0.000 0.882 87 E CA -0.698 55.850 56.400 0.246 0.000 0.759 87 E CB 2.118 31.889 29.700 0.118 0.000 1.148 87 E HN 0.247 nan 8.360 nan 0.000 0.412 88 L N 2.736 124.235 121.223 0.460 0.000 2.343 88 L HA 0.368 4.708 4.340 0.001 0.000 0.278 88 L C -1.016 176.051 176.870 0.327 0.000 0.996 88 L CA -0.154 54.966 54.840 0.467 0.000 0.831 88 L CB 1.420 43.909 42.059 0.718 0.000 1.232 88 L HN 0.508 nan 8.230 nan 0.000 0.413 89 E N 5.240 125.541 120.200 0.169 0.000 2.187 89 E HA 0.612 4.963 4.350 0.001 0.000 0.268 89 E C -1.493 175.118 176.600 0.018 0.000 0.896 89 E CA -0.591 55.881 56.400 0.119 0.000 0.766 89 E CB 1.540 31.327 29.700 0.144 0.000 1.142 89 E HN 0.595 nan 8.360 nan 0.000 0.408 90 I N 4.011 124.608 120.570 0.045 0.000 2.534 90 I HA 0.222 4.392 4.170 0.001 0.000 0.286 90 I C -0.946 175.143 176.117 -0.045 0.000 1.094 90 I CA -0.902 60.356 61.300 -0.070 0.000 1.055 90 I CB 2.067 40.072 38.000 0.008 0.000 1.225 90 I HN 0.245 nan 8.210 nan 0.000 0.435 91 V N 7.306 127.161 119.914 -0.098 0.000 2.277 91 V HA 0.316 4.436 4.120 0.001 0.000 0.269 91 V C 0.165 176.186 176.094 -0.121 0.000 1.036 91 V CA -0.257 61.970 62.300 -0.122 0.000 0.821 91 V CB 1.510 33.224 31.823 -0.182 0.000 1.052 91 V HN 0.596 nan 8.190 nan 0.000 0.462 92 I N 5.456 126.018 120.570 -0.013 0.000 2.517 92 I HA 0.629 4.799 4.170 0.001 0.000 0.289 92 I C 0.969 177.154 176.117 0.114 0.000 1.149 92 I CA 0.878 62.253 61.300 0.124 0.000 1.189 92 I CB -0.418 37.723 38.000 0.235 0.000 1.641 92 I HN 0.758 nan 8.210 nan 0.000 0.560 93 G N 2.973 111.822 108.800 0.082 0.000 3.076 93 G HA2 -0.378 3.583 3.960 0.001 0.000 0.256 93 G HA3 -0.378 3.583 3.960 0.001 0.000 0.256 93 G C 0.479 175.402 174.900 0.039 0.000 1.589 93 G CA 0.519 45.658 45.100 0.065 0.000 1.044 93 G HN 0.404 nan 8.290 nan 0.000 0.563 94 D N 1.182 121.608 120.400 0.043 0.000 2.162 94 D HA 0.314 4.954 4.640 0.001 0.000 0.205 94 D C 1.200 177.530 176.300 0.050 0.000 0.964 94 D CA 1.645 55.668 54.000 0.038 0.000 0.847 94 D CB -0.346 40.474 40.800 0.034 0.000 0.988 94 D HN 0.803 nan 8.370 nan 0.000 0.480 95 E N -0.491 119.743 120.200 0.057 0.000 2.442 95 E HA 0.217 4.568 4.350 0.001 0.000 0.262 95 E C -0.545 176.117 176.600 0.103 0.000 1.004 95 E CA 0.483 56.926 56.400 0.072 0.000 0.928 95 E CB 0.385 30.127 29.700 0.070 0.000 0.937 95 E HN 0.719 nan 8.360 nan 0.000 0.446 96 H N 2.780 121.841 119.070 -0.014 0.000 2.808 96 H HA 0.261 4.817 4.556 0.001 0.000 0.268 96 H C -0.905 174.388 175.328 -0.059 0.000 1.306 96 H CA -0.901 55.134 56.048 -0.022 0.000 1.565 96 H CB 0.109 29.855 29.762 -0.027 0.000 1.632 96 H HN 0.420 nan 8.280 nan 0.000 0.525 97 I N 1.139 121.793 120.570 0.140 0.000 2.664 97 I HA 0.672 4.842 4.170 0.001 0.000 0.308 97 I C -0.528 175.532 176.117 -0.094 0.000 0.984 97 I CA -0.312 60.952 61.300 -0.060 0.000 1.213 97 I CB 2.035 39.978 38.000 -0.095 0.000 1.379 97 I HN 0.314 nan 8.210 nan 0.000 0.501 98 S N 3.161 118.634 115.700 -0.379 0.000 2.535 98 S HA 0.764 5.234 4.470 0.001 0.000 0.272 98 S C -1.682 172.571 174.600 -0.579 0.000 1.149 98 S CA -0.476 57.552 58.200 -0.288 0.000 0.888 98 S CB 0.537 63.659 63.200 -0.130 0.000 1.110 98 S HN 0.475 nan 8.310 nan 0.000 0.463 99 F N 1.568 121.562 119.950 0.073 0.000 2.540 99 F HA 0.630 5.157 4.527 0.001 0.000 0.317 99 F C 0.282 176.108 175.800 0.043 0.000 1.104 99 F CA -0.424 57.582 58.000 0.009 0.000 0.913 99 F CB 2.712 41.785 39.000 0.122 0.000 1.170 99 F HN 0.404 nan 8.300 nan 0.000 0.450 100 T N 1.134 115.784 114.554 0.159 0.000 2.928 100 T HA 0.598 4.949 4.350 0.001 0.000 0.296 100 T C -0.694 174.087 174.700 0.135 0.000 1.000 100 T CA -0.701 61.480 62.100 0.136 0.000 0.989 100 T CB 1.845 70.754 68.868 0.067 0.000 1.005 100 T HN 0.728 nan 8.240 nan 0.000 0.442 101 T N 0.925 115.570 114.554 0.152 0.000 2.792 101 T HA 0.663 5.013 4.350 0.001 0.000 0.303 101 T C 0.112 174.898 174.700 0.145 0.000 1.310 101 T CA -0.412 61.779 62.100 0.151 0.000 1.007 101 T CB 1.275 70.234 68.868 0.151 0.000 1.335 101 T HN 0.701 nan 8.240 nan 0.000 0.504 102 S N 1.557 117.330 115.700 0.121 0.000 2.634 102 S HA 0.427 4.897 4.470 0.001 0.000 0.254 102 S C 0.393 175.076 174.600 0.139 0.000 1.299 102 S CA -0.503 57.767 58.200 0.117 0.000 0.974 102 S CB -0.109 63.142 63.200 0.084 0.000 1.001 102 S HN 0.802 nan 8.310 nan 0.000 0.584 103 K N -0.289 120.187 120.400 0.127 0.000 2.187 103 K HA 0.374 4.694 4.320 0.001 0.000 0.247 103 K C -0.580 176.095 176.600 0.124 0.000 1.019 103 K CA 0.046 56.418 56.287 0.142 0.000 0.893 103 K CB 0.061 32.630 32.500 0.114 0.000 1.025 103 K HN 0.515 nan 8.250 nan 0.000 0.500 104 I N 0.613 121.272 120.570 0.149 0.000 2.468 104 I HA 0.121 4.291 4.170 0.001 0.000 0.285 104 I C 1.060 177.248 176.117 0.120 0.000 1.039 104 I CA -0.392 60.979 61.300 0.117 0.000 1.074 104 I CB 1.978 40.082 38.000 0.173 0.000 1.228 104 I HN 0.839 nan 8.210 nan 0.000 0.436 105 G N 4.252 113.081 108.800 0.049 0.000 2.404 105 G HA2 0.017 3.978 3.960 0.001 0.000 0.215 105 G HA3 0.017 3.978 3.960 0.001 0.000 0.215 105 G C 0.411 175.340 174.900 0.048 0.000 1.174 105 G CA 0.972 46.098 45.100 0.044 0.000 0.780 105 G HN 0.637 nan 8.290 nan 0.000 0.537 106 S N -2.152 113.519 115.700 -0.048 0.000 2.611 106 S HA 0.353 4.823 4.470 0.001 0.000 0.268 106 S C 0.421 174.783 174.600 -0.396 0.000 1.156 106 S CA -0.692 57.435 58.200 -0.122 0.000 0.817 106 S CB 0.935 64.100 63.200 -0.058 0.000 1.122 106 S HN -0.011 nan 8.310 nan 0.000 0.466 107 L N 0.886 121.829 121.223 -0.466 0.000 2.450 107 L HA -0.081 4.259 4.340 0.001 0.000 0.225 107 L C 1.857 178.575 176.870 -0.254 0.000 1.145 107 L CA 1.073 55.636 54.840 -0.463 0.000 0.801 107 L CB -0.887 41.027 42.059 -0.243 0.000 0.924 107 L HN 0.643 nan 8.230 nan 0.000 0.447 108 I N -0.765 119.699 120.570 -0.177 0.000 2.233 108 I HA -0.219 3.951 4.170 0.001 0.000 0.243 108 I C 2.040 178.081 176.117 -0.127 0.000 1.093 108 I CA 1.007 62.238 61.300 -0.115 0.000 1.380 108 I CB -0.417 37.540 38.000 -0.072 0.000 1.067 108 I HN 0.219 nan 8.210 nan 0.000 0.413 109 D N 0.945 121.258 120.400 -0.145 0.000 2.149 109 D HA -0.141 4.499 4.640 0.001 0.000 0.198 109 D C 2.394 178.592 176.300 -0.169 0.000 0.990 109 D CA 1.156 55.078 54.000 -0.130 0.000 0.839 109 D CB -0.292 40.440 40.800 -0.113 0.000 0.948 109 D HN 0.149 nan 8.370 nan 0.000 0.460 110 V N 1.629 121.388 119.914 -0.257 0.000 2.332 110 V HA -0.242 3.878 4.120 0.001 0.000 0.248 110 V C 1.747 177.735 176.094 -0.177 0.000 1.055 110 V CA 1.645 63.781 62.300 -0.274 0.000 1.038 110 V CB -0.430 31.158 31.823 -0.391 0.000 0.651 110 V HN 0.124 nan 8.190 nan 0.000 0.450 111 N N -0.263 118.351 118.700 -0.142 0.000 2.409 111 N HA -0.079 4.661 4.740 0.001 0.000 0.179 111 N C 1.712 177.185 175.510 -0.062 0.000 1.032 111 N CA 0.509 53.508 53.050 -0.086 0.000 0.898 111 N CB -0.210 38.235 38.487 -0.069 0.000 0.971 111 N HN 0.461 nan 8.380 nan 0.000 0.441 112 Q N 0.151 119.911 119.800 -0.067 0.000 2.435 112 Q HA 0.083 4.423 4.340 0.001 0.000 0.207 112 Q C 0.507 176.484 176.000 -0.037 0.000 0.956 112 Q CA 0.119 55.895 55.803 -0.044 0.000 0.917 112 Q CB -0.352 28.361 28.738 -0.041 0.000 0.997 112 Q HN 0.388 nan 8.270 nan 0.000 0.497 113 S N 0.280 115.946 115.700 -0.057 0.000 2.603 113 S HA 0.201 4.671 4.470 0.001 0.000 0.268 113 S C 0.989 175.586 174.600 -0.004 0.000 1.317 113 S CA -0.629 57.546 58.200 -0.042 0.000 1.012 113 S CB 1.339 64.475 63.200 -0.105 0.000 0.926 113 S HN -0.112 nan 8.310 nan 0.000 0.539 114 K N 0.263 120.685 120.400 0.038 0.000 2.439 114 K HA 0.057 4.378 4.320 0.001 0.000 0.197 114 K C -0.101 176.554 176.600 0.091 0.000 1.041 114 K CA 0.706 57.030 56.287 0.062 0.000 0.970 114 K CB -0.423 32.122 32.500 0.075 0.000 0.773 114 K HN 0.778 nan 8.250 nan 0.000 0.479 115 D N 0.240 120.709 120.400 0.115 0.000 2.405 115 D HA 0.127 4.767 4.640 0.001 0.000 0.264 115 D C -1.972 174.345 176.300 0.028 0.000 1.240 115 D CA -2.102 51.981 54.000 0.139 0.000 0.893 115 D CB 1.360 42.363 40.800 0.339 0.000 1.198 115 D HN -0.160 nan 8.370 nan 0.000 0.514 116 P HA -0.110 nan 4.420 nan 0.000 0.214 116 P C 1.405 178.689 177.300 -0.026 0.000 1.162 116 P CA 1.614 64.681 63.100 -0.055 0.000 0.874 116 P CB 0.182 31.860 31.700 -0.037 0.000 0.784 117 E N 0.415 120.631 120.200 0.027 0.000 2.114 117 E HA -0.194 4.156 4.350 0.001 0.000 0.199 117 E C 2.358 179.004 176.600 0.076 0.000 1.008 117 E CA 2.045 58.477 56.400 0.054 0.000 0.810 117 E CB -2.069 27.671 29.700 0.066 0.000 0.739 117 E HN 0.428 nan 8.360 nan 0.000 0.456 118 G N -0.579 108.289 108.800 0.112 0.000 2.426 118 G HA2 0.088 4.048 3.960 0.001 0.000 0.214 118 G HA3 0.088 4.048 3.960 0.001 0.000 0.214 118 G C 1.794 176.702 174.900 0.014 0.000 1.156 118 G CA 0.600 45.822 45.100 0.202 0.000 0.802 118 G HN 0.426 nan 8.290 nan 0.000 0.534 119 L N -0.097 120.923 121.223 -0.337 0.000 2.201 119 L HA 0.050 4.391 4.340 0.001 0.000 0.212 119 L C 2.923 179.635 176.870 -0.264 0.000 1.105 119 L CA 0.699 55.102 54.840 -0.729 0.000 0.775 119 L CB -0.155 41.427 42.059 -0.796 0.000 0.913 119 L HN 0.205 nan 8.230 nan 0.000 0.440 120 R N -0.512 119.924 120.500 -0.107 0.000 2.073 120 R HA -0.164 4.176 4.340 0.001 0.000 0.234 120 R C 2.148 178.561 176.300 0.188 0.000 1.134 120 R CA 1.706 57.836 56.100 0.051 0.000 0.952 120 R CB -0.232 30.136 30.300 0.114 0.000 0.850 120 R HN 0.142 nan 8.270 nan 0.000 0.433 121 V N 0.800 120.801 119.914 0.145 0.000 2.392 121 V HA -0.248 3.872 4.120 0.001 0.000 0.249 121 V C 1.977 178.154 176.094 0.139 0.000 1.059 121 V CA 1.942 64.338 62.300 0.161 0.000 1.051 121 V CB -0.658 31.251 31.823 0.143 0.000 0.658 121 V HN 0.324 nan 8.190 nan 0.000 0.455 122 F N 0.055 119.954 119.950 -0.084 0.000 2.060 122 F HA -0.210 4.318 4.527 0.001 0.000 0.295 122 F C 2.362 178.120 175.800 -0.070 0.000 1.120 122 F CA 1.955 59.877 58.000 -0.131 0.000 1.205 122 F CB -0.696 38.106 39.000 -0.331 0.000 0.986 122 F HN 0.201 nan 8.300 nan 0.000 0.470 123 Y N -0.210 120.029 120.300 -0.102 0.000 2.096 123 Y HA -0.379 4.172 4.550 0.001 0.000 0.278 123 Y C 2.102 177.808 175.900 -0.324 0.000 1.192 123 Y CA 2.399 60.347 58.100 -0.253 0.000 1.143 123 Y CB -0.993 37.274 38.460 -0.322 0.000 0.963 123 Y HN 0.216 nan 8.280 nan 0.000 0.505 124 Y N -1.444 118.803 120.300 -0.089 0.000 2.420 124 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 124 Y C 2.096 177.882 175.900 -0.191 0.000 1.119 124 Y CA 0.921 58.928 58.100 -0.155 0.000 1.229 124 Y CB -0.558 37.890 38.460 -0.021 0.000 1.026 124 Y HN 0.273 nan 8.280 nan 0.000 0.554 125 L N -0.863 120.328 121.223 -0.053 0.000 2.044 125 L HA -0.084 4.256 4.340 0.001 0.000 0.205 125 L C 2.081 178.796 176.870 -0.259 0.000 1.075 125 L CA 1.447 56.213 54.840 -0.123 0.000 0.747 125 L CB -0.990 41.011 42.059 -0.097 0.000 0.903 125 L HN -0.006 nan 8.230 nan 0.000 0.435 126 V N -0.021 119.621 119.914 -0.454 0.000 2.332 126 V HA -0.353 3.767 4.120 0.001 0.000 0.248 126 V C 2.629 178.450 176.094 -0.455 0.000 1.055 126 V CA 2.128 64.069 62.300 -0.599 0.000 1.038 126 V CB -0.806 30.547 31.823 -0.784 0.000 0.651 126 V HN 0.570 nan 8.190 nan 0.000 0.450 127 Q N -0.392 119.180 119.800 -0.380 0.000 2.061 127 Q HA -0.265 4.076 4.340 0.001 0.000 0.204 127 Q C 2.113 177.988 176.000 -0.208 0.000 0.984 127 Q CA 2.015 57.653 55.803 -0.274 0.000 0.846 127 Q CB -0.307 28.283 28.738 -0.247 0.000 0.902 127 Q HN 0.597 nan 8.270 nan 0.000 0.421 128 D N 0.278 120.577 120.400 -0.169 0.000 2.178 128 D HA -0.116 4.524 4.640 0.001 0.000 0.201 128 D C 1.857 178.055 176.300 -0.170 0.000 0.980 128 D CA 0.887 54.807 54.000 -0.133 0.000 0.842 128 D CB -0.064 40.681 40.800 -0.092 0.000 0.948 128 D HN 0.211 nan 8.370 nan 0.000 0.472 129 L N 0.386 121.489 121.223 -0.200 0.000 2.023 129 L HA -0.115 4.225 4.340 0.001 0.000 0.205 129 L C 2.364 178.998 176.870 -0.392 0.000 1.073 129 L CA 1.020 55.745 54.840 -0.191 0.000 0.745 129 L CB -0.378 41.671 42.059 -0.018 0.000 0.900 129 L HN -0.075 nan 8.230 nan 0.000 0.435 130 K N -0.442 119.675 120.400 -0.471 0.000 2.077 130 K HA -0.304 4.016 4.320 0.001 0.000 0.213 130 K C 2.280 178.406 176.600 -0.791 0.000 1.051 130 K CA 2.075 57.851 56.287 -0.852 0.000 0.929 130 K CB -0.692 31.428 32.500 -0.633 0.000 0.715 130 K HN 0.384 nan 8.250 nan 0.000 0.451 131 C N 0.894 119.993 119.300 -0.334 0.000 2.401 131 C HA -0.136 4.324 4.460 0.001 0.000 0.276 131 C C 2.537 177.460 174.990 -0.112 0.000 1.233 131 C CA 0.790 59.739 59.018 -0.114 0.000 1.753 131 C CB -0.860 26.835 27.740 -0.075 0.000 2.029 131 C HN 0.478 nan 8.230 nan 0.000 0.478 132 L N 0.400 121.517 121.223 -0.177 0.000 2.005 132 L HA -0.016 4.324 4.340 0.001 0.000 0.207 132 L C 2.547 179.337 176.870 -0.133 0.000 1.072 132 L CA 2.038 56.800 54.840 -0.131 0.000 0.744 132 L CB -0.759 41.215 42.059 -0.141 0.000 0.895 132 L HN 0.234 nan 8.230 nan 0.000 0.433 133 V N -0.266 119.470 119.914 -0.297 0.000 2.287 133 V HA -0.307 3.813 4.120 0.001 0.000 0.248 133 V C 2.416 178.410 176.094 -0.167 0.000 1.053 133 V CA 2.002 64.099 62.300 -0.339 0.000 1.027 133 V CB -0.822 30.468 31.823 -0.887 0.000 0.646 133 V HN 0.345 nan 8.190 nan 0.000 0.447 134 F N 0.424 120.262 119.950 -0.185 0.000 2.134 134 F HA -0.126 4.401 4.527 0.000 0.000 0.299 134 F C 2.766 178.506 175.800 -0.099 0.000 1.097 134 F CA 1.407 59.319 58.000 -0.147 0.000 1.264 134 F CB -1.401 37.542 39.000 -0.096 0.000 1.001 134 F HN 0.052 nan 8.300 nan 0.000 0.479 135 S N 0.248 116.015 115.700 0.111 0.000 2.370 135 S HA -0.138 4.333 4.470 0.001 0.000 0.226 135 S C 2.204 176.832 174.600 0.047 0.000 1.033 135 S CA 0.989 59.223 58.200 0.056 0.000 1.011 135 S CB -0.397 62.816 63.200 0.023 0.000 0.852 135 S HN 0.230 nan 8.310 nan 0.000 0.457 136 L N 1.219 122.464 121.223 0.037 0.000 1.973 136 L HA -0.053 4.287 4.340 0.001 0.000 0.208 136 L C 2.382 179.319 176.870 0.113 0.000 1.073 136 L CA 1.479 56.351 54.840 0.053 0.000 0.746 136 L CB -0.809 41.283 42.059 0.055 0.000 0.891 136 L HN 0.405 nan 8.230 nan 0.000 0.433 137 I N -2.030 118.591 120.570 0.085 0.000 2.700 137 I HA -0.058 4.113 4.170 0.001 0.000 0.261 137 I C 2.244 178.487 176.117 0.210 0.000 1.219 137 I CA 1.394 62.801 61.300 0.178 0.000 1.463 137 I CB -0.885 36.969 38.000 -0.243 0.000 1.092 137 I HN 0.140 nan 8.210 nan 0.000 0.452 138 G N 1.919 110.779 108.800 0.101 0.000 2.408 138 G HA2 -0.049 3.911 3.960 0.001 0.000 0.217 138 G HA3 -0.049 3.911 3.960 0.001 0.000 0.217 138 G C 1.602 176.556 174.900 0.090 0.000 1.150 138 G CA 0.723 45.868 45.100 0.074 0.000 0.776 138 G HN 0.461 nan 8.290 nan 0.000 0.542 139 L N -1.187 120.094 121.223 0.097 0.000 2.416 139 L HA 0.251 4.591 4.340 0.001 0.000 0.216 139 L C 2.276 179.198 176.870 0.086 0.000 1.098 139 L CA 0.369 55.252 54.840 0.072 0.000 0.840 139 L CB -0.028 42.061 42.059 0.051 0.000 0.981 139 L HN 0.127 nan 8.230 nan 0.000 0.462 140 H N -1.175 117.872 119.070 -0.040 0.000 2.548 140 H HA 0.109 4.665 4.556 0.000 0.000 0.265 140 H C 1.013 175.983 175.328 -0.596 0.000 0.969 140 H CA 0.802 56.680 56.048 -0.283 0.000 1.155 140 H CB 0.391 29.978 29.762 -0.292 0.000 1.394 140 H HN 0.187 nan 8.280 nan 0.000 0.570 141 F N -1.194 118.754 119.950 -0.003 0.000 2.557 141 F HA 0.222 4.749 4.527 0.001 0.000 0.300 141 F C 0.796 176.572 175.800 -0.039 0.000 0.867 141 F CA -0.410 57.560 58.000 -0.050 0.000 1.085 141 F CB 0.190 39.169 39.000 -0.035 0.000 0.907 141 F HN -0.261 nan 8.300 nan 0.000 0.700 142 K N 2.441 122.930 120.400 0.149 0.000 2.383 142 K HA 0.263 4.583 4.320 0.001 0.000 0.286 142 K C -0.621 175.997 176.600 0.030 0.000 1.051 142 K CA -0.237 56.091 56.287 0.068 0.000 0.974 142 K CB 0.314 32.837 32.500 0.039 0.000 0.968 142 K HN -0.001 nan 8.250 nan 0.000 0.475 143 I N 4.758 125.340 120.570 0.019 0.000 2.533 143 I HA -0.006 4.164 4.170 0.001 0.000 0.284 143 I C 0.696 176.814 176.117 0.001 0.000 1.109 143 I CA 0.321 61.623 61.300 0.003 0.000 1.412 143 I CB 0.730 38.731 38.000 0.001 0.000 1.396 143 I HN 0.460 nan 8.210 nan 0.000 0.543 144 K N 8.349 128.747 120.400 -0.003 0.000 2.436 144 K HA 0.070 4.391 4.320 0.001 0.000 0.282 144 K C -1.467 175.130 176.600 -0.005 0.000 1.044 144 K CA -0.928 55.357 56.287 -0.004 0.000 1.028 144 K CB 0.681 33.178 32.500 -0.005 0.000 0.919 144 K HN 0.335 nan 8.250 nan 0.000 0.474 145 P HA -0.030 nan 4.420 nan 0.000 0.221 145 P C -0.168 177.127 177.300 -0.007 0.000 1.150 145 P CA 1.079 64.174 63.100 -0.008 0.000 0.800 145 P CB 0.275 31.969 31.700 -0.010 0.000 0.787 146 I N 0.000 120.566 120.570 -0.007 0.000 2.984 146 I HA 0.000 4.170 4.170 0.001 0.000 0.288 146 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 146 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494