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 3e8s_1_A DATA FIRST_RESID 7 DATA SEQUENCE NPEDALLDSW HQNAQAWIDA VRHGAIESRR QVTDQAILLA ILGRQPERVL DATA SEQUENCE DLGCGEGWLL RALADRGIEA VGVDGDRTLV DAARAAGAGE VHLASYAQLA DATA SEQUENCE EAKVPVGKDY DLICANFALL HQDIIELLSA XRTLLVPGGA LVIQTLHPWS DATA SEQUENCE VADGDYQDGW REESFAGFAG DWQPXPWYFR TLASWLNALD XAGLRLVSLQ DATA SEQUENCE EPQHPQSAVP QSLLXVAERH 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.366 175.510 -0.241 0.000 1.280 7 N CA 0.000 52.959 53.050 -0.152 0.000 0.885 7 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 8 P HA -0.080 nan 4.420 nan 0.000 0.219 8 P C 0.591 177.610 177.300 -0.468 0.000 1.146 8 P CA 1.164 63.816 63.100 -0.747 0.000 0.808 8 P CB 0.583 31.206 31.700 -1.795 0.000 0.779 9 E N -0.178 119.910 120.200 -0.187 0.000 2.152 9 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 9 E C 1.500 178.129 176.600 0.050 0.000 0.983 9 E CA 0.828 57.299 56.400 0.119 0.000 0.818 9 E CB -0.259 29.567 29.700 0.210 0.000 0.758 9 E HN 0.310 nan 8.360 nan 0.000 0.467 10 D N 0.694 121.085 120.400 -0.015 0.000 2.149 10 D HA -0.061 4.578 4.640 -0.000 0.000 0.201 10 D C 1.914 178.200 176.300 -0.023 0.000 0.972 10 D CA 1.015 55.007 54.000 -0.014 0.000 0.835 10 D CB -0.156 40.632 40.800 -0.019 0.000 0.966 10 D HN 0.112 nan 8.370 nan 0.000 0.476 11 A N 1.145 123.935 122.820 -0.051 0.000 1.972 11 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 11 A C 2.234 179.818 177.584 -0.001 0.000 1.169 11 A CA 0.717 52.728 52.037 -0.044 0.000 0.635 11 A CB -0.729 18.219 19.000 -0.087 0.000 0.810 11 A HN 0.247 nan 8.150 nan 0.000 0.446 12 L N -1.099 120.160 121.223 0.060 0.000 1.976 12 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 12 L C 2.470 179.428 176.870 0.146 0.000 1.071 12 L CA 1.871 56.817 54.840 0.176 0.000 0.746 12 L CB -0.290 41.977 42.059 0.347 0.000 0.890 12 L HN 0.417 nan 8.230 nan 0.000 0.432 13 L N 0.238 121.502 121.223 0.070 0.000 2.042 13 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 13 L C 2.087 178.753 176.870 -0.341 0.000 1.076 13 L CA 1.896 56.691 54.840 -0.076 0.000 0.749 13 L CB -0.941 41.028 42.059 -0.150 0.000 0.893 13 L HN 0.310 nan 8.230 nan 0.000 0.432 14 D N -0.917 119.359 120.400 -0.206 0.000 2.149 14 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 14 D C 2.414 178.652 176.300 -0.105 0.000 0.990 14 D CA 1.540 55.454 54.000 -0.143 0.000 0.839 14 D CB -0.165 40.629 40.800 -0.009 0.000 0.948 14 D HN 0.573 nan 8.370 nan 0.000 0.460 15 S N -0.699 114.937 115.700 -0.106 0.000 2.382 15 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 15 S C 2.083 176.534 174.600 -0.249 0.000 1.027 15 S CA 0.638 58.744 58.200 -0.157 0.000 0.991 15 S CB -0.968 62.129 63.200 -0.173 0.000 0.823 15 S HN 0.395 nan 8.310 nan 0.000 0.469 16 W N 1.581 122.811 121.300 -0.116 0.000 2.388 16 W HA 0.012 4.672 4.660 -0.000 0.000 0.294 16 W C 2.770 179.259 176.519 -0.049 0.000 1.212 16 W CA 0.908 58.179 57.345 -0.122 0.000 1.271 16 W CB -0.353 28.994 29.460 -0.189 0.000 1.126 16 W HN 0.411 nan 8.180 nan 0.000 0.535 17 H N -0.137 119.029 119.070 0.161 0.000 2.353 17 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 17 H C 1.926 177.273 175.328 0.032 0.000 1.090 17 H CA 1.596 57.695 56.048 0.086 0.000 1.327 17 H CB -0.847 28.945 29.762 0.050 0.000 1.383 17 H HN 0.363 nan 8.280 nan 0.000 0.508 18 Q N 0.116 119.974 119.800 0.097 0.000 2.172 18 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 18 Q C 1.276 177.230 176.000 -0.076 0.000 0.964 18 Q CA 0.832 56.638 55.803 0.004 0.000 0.855 18 Q CB 0.207 28.932 28.738 -0.022 0.000 0.918 18 Q HN 0.336 nan 8.270 nan 0.000 0.444 19 N N -0.183 118.451 118.700 -0.110 0.000 2.280 19 N HA 0.136 4.876 4.740 -0.000 0.000 0.192 19 N C 1.034 176.493 175.510 -0.085 0.000 1.109 19 N CA 0.480 53.383 53.050 -0.246 0.000 0.855 19 N CB 0.366 38.636 38.487 -0.361 0.000 0.974 19 N HN 0.179 nan 8.380 nan 0.000 0.482 20 A N 0.771 123.648 122.820 0.095 0.000 1.883 20 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 20 A C 2.212 179.895 177.584 0.165 0.000 1.186 20 A CA 1.518 53.697 52.037 0.236 0.000 0.624 20 A CB -0.407 18.721 19.000 0.214 0.000 0.822 20 A HN 0.191 nan 8.150 nan 0.000 0.444 21 Q N -0.356 119.453 119.800 0.015 0.000 2.079 21 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 21 Q C 2.076 178.009 176.000 -0.112 0.000 0.974 21 Q CA 2.021 57.805 55.803 -0.032 0.000 0.840 21 Q CB -0.640 28.058 28.738 -0.066 0.000 0.898 21 Q HN 0.558 nan 8.270 nan 0.000 0.430 22 A N 0.134 122.766 122.820 -0.314 0.000 1.933 22 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 22 A C 1.983 179.398 177.584 -0.282 0.000 1.175 22 A CA 1.380 53.065 52.037 -0.587 0.000 0.628 22 A CB -1.321 16.777 19.000 -1.503 0.000 0.814 22 A HN 0.771 nan 8.150 nan 0.000 0.444 23 W N 0.706 121.879 121.300 -0.212 0.000 2.379 23 W HA -0.173 4.486 4.660 -0.000 0.000 0.307 23 W C 1.775 178.410 176.519 0.193 0.000 1.200 23 W CA 1.752 59.229 57.345 0.221 0.000 1.297 23 W CB -0.316 29.387 29.460 0.404 0.000 1.140 23 W HN 0.338 nan 8.180 nan 0.000 0.507 24 I N 1.141 121.787 120.570 0.128 0.000 2.118 24 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 24 I C 2.148 178.235 176.117 -0.050 0.000 1.070 24 I CA 2.024 63.343 61.300 0.032 0.000 1.327 24 I CB -0.843 37.209 38.000 0.086 0.000 1.034 24 I HN -0.131 nan 8.210 nan 0.000 0.405 25 D N 1.041 121.419 120.400 -0.037 0.000 2.104 25 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 25 D C 2.249 178.546 176.300 -0.005 0.000 0.994 25 D CA 1.684 55.662 54.000 -0.037 0.000 0.830 25 D CB -0.339 40.423 40.800 -0.064 0.000 0.959 25 D HN 0.381 nan 8.370 nan 0.000 0.452 26 A N 0.566 123.386 122.820 0.000 0.000 1.877 26 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 26 A C 2.553 180.041 177.584 -0.160 0.000 1.186 26 A CA 1.432 53.481 52.037 0.021 0.000 0.620 26 A CB -0.843 18.293 19.000 0.228 0.000 0.822 26 A HN 0.152 nan 8.150 nan 0.000 0.443 27 V N -0.098 119.586 119.914 -0.383 0.000 2.358 27 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 27 V C 2.663 178.635 176.094 -0.204 0.000 1.047 27 V CA 2.244 64.292 62.300 -0.421 0.000 1.035 27 V CB -0.741 30.741 31.823 -0.568 0.000 0.658 27 V HN 0.523 nan 8.190 nan 0.000 0.452 28 R N -1.053 119.388 120.500 -0.098 0.000 2.119 28 R HA -0.069 4.271 4.340 -0.000 0.000 0.222 28 R C 2.222 178.541 176.300 0.032 0.000 1.088 28 R CA 1.041 57.133 56.100 -0.012 0.000 0.984 28 R CB -0.275 30.041 30.300 0.027 0.000 0.884 28 R HN 0.540 nan 8.270 nan 0.000 0.447 29 H N -0.297 118.727 119.070 -0.076 0.000 2.551 29 H HA 0.110 4.666 4.556 -0.000 0.000 0.266 29 H C 0.735 176.018 175.328 -0.074 0.000 0.977 29 H CA 0.794 56.807 56.048 -0.058 0.000 1.163 29 H CB 0.210 29.947 29.762 -0.043 0.000 1.381 29 H HN 0.401 nan 8.280 nan 0.000 0.581 30 G N -0.281 108.453 108.800 -0.111 0.000 2.149 30 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 30 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 30 G C 1.218 176.017 174.900 -0.167 0.000 1.018 30 G CA 0.472 45.468 45.100 -0.174 0.000 0.728 30 G HN 0.676 nan 8.290 nan 0.000 0.508 31 A N -0.731 122.020 122.820 -0.115 0.000 2.067 31 A HA 0.418 4.738 4.320 -0.000 0.000 0.219 31 A C 1.287 178.753 177.584 -0.197 0.000 1.158 31 A CA 1.171 53.148 52.037 -0.100 0.000 0.661 31 A CB -0.089 18.916 19.000 0.008 0.000 0.801 31 A HN 0.928 nan 8.150 nan 0.000 0.452 32 I N 0.055 120.485 120.570 -0.233 0.000 2.287 32 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 32 I C 1.120 177.090 176.117 -0.245 0.000 1.069 32 I CA -0.203 60.919 61.300 -0.297 0.000 1.237 32 I CB 1.052 38.886 38.000 -0.277 0.000 1.418 32 I HN 0.355 nan 8.210 nan 0.000 0.481 33 E N 3.404 123.463 120.200 -0.235 0.000 2.085 33 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 33 E C 2.088 178.588 176.600 -0.167 0.000 0.994 33 E CA 1.953 58.239 56.400 -0.190 0.000 0.801 33 E CB 0.293 29.882 29.700 -0.186 0.000 0.743 33 E HN 0.816 nan 8.360 nan 0.000 0.453 34 S N 0.308 115.908 115.700 -0.168 0.000 2.400 34 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 34 S C 1.922 176.466 174.600 -0.095 0.000 1.025 34 S CA 0.906 59.037 58.200 -0.115 0.000 0.993 34 S CB -0.322 62.811 63.200 -0.112 0.000 0.808 34 S HN 0.231 nan 8.310 nan 0.000 0.478 35 R N 1.753 122.162 120.500 -0.152 0.000 2.062 35 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 35 R C 2.855 179.056 176.300 -0.165 0.000 1.136 35 R CA 1.679 57.674 56.100 -0.174 0.000 0.948 35 R CB -0.344 29.789 30.300 -0.277 0.000 0.845 35 R HN 0.682 nan 8.270 nan 0.000 0.430 36 R N 0.624 121.024 120.500 -0.167 0.000 2.148 36 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 36 R C 1.785 178.047 176.300 -0.064 0.000 1.088 36 R CA 1.230 57.252 56.100 -0.129 0.000 0.985 36 R CB -0.228 29.992 30.300 -0.134 0.000 0.880 36 R HN 0.293 nan 8.270 nan 0.000 0.451 37 Q N 0.317 120.087 119.800 -0.050 0.000 2.302 37 Q HA 0.070 4.409 4.340 -0.000 0.000 0.202 37 Q C 1.307 177.368 176.000 0.101 0.000 0.936 37 Q CA 1.062 56.880 55.803 0.025 0.000 0.886 37 Q CB 0.859 29.572 28.738 -0.042 0.000 0.986 37 Q HN 0.268 nan 8.270 nan 0.000 0.487 38 V N -1.479 118.471 119.914 0.060 0.000 3.359 38 V HA -0.099 4.021 4.120 -0.000 0.000 0.204 38 V C 2.008 178.155 176.094 0.089 0.000 1.410 38 V CA 1.103 63.456 62.300 0.088 0.000 1.303 38 V CB 0.302 32.190 31.823 0.110 0.000 1.198 38 V HN 0.344 nan 8.190 nan 0.000 0.531 39 T N -2.128 112.485 114.554 0.098 0.000 2.942 39 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 39 T C 1.367 176.181 174.700 0.191 0.000 1.062 39 T CA 1.611 63.823 62.100 0.187 0.000 1.139 39 T CB -0.275 68.795 68.868 0.337 0.000 0.883 39 T HN 0.304 nan 8.240 nan 0.000 0.468 40 D N 1.356 121.793 120.400 0.062 0.000 2.104 40 D HA -0.091 4.548 4.640 -0.000 0.000 0.194 40 D C 2.472 178.918 176.300 0.244 0.000 0.994 40 D CA 1.115 55.150 54.000 0.058 0.000 0.830 40 D CB -0.268 40.354 40.800 -0.297 0.000 0.959 40 D HN 0.326 nan 8.370 nan 0.000 0.452 41 Q N 0.105 119.987 119.800 0.137 0.000 2.119 41 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 41 Q C 2.163 178.235 176.000 0.121 0.000 0.972 41 Q CA 0.976 56.856 55.803 0.129 0.000 0.847 41 Q CB -0.379 28.407 28.738 0.080 0.000 0.903 41 Q HN 0.251 nan 8.270 nan 0.000 0.433 42 A N 0.922 123.812 122.820 0.116 0.000 1.865 42 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 42 A C 2.132 179.771 177.584 0.092 0.000 1.191 42 A CA 1.576 53.669 52.037 0.093 0.000 0.623 42 A CB -0.698 18.357 19.000 0.092 0.000 0.826 42 A HN 0.334 nan 8.150 nan 0.000 0.444 43 I N -1.167 119.484 120.570 0.136 0.000 2.252 43 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 43 I C 2.134 178.308 176.117 0.094 0.000 1.102 43 I CA 1.101 62.465 61.300 0.107 0.000 1.385 43 I CB -0.228 37.863 38.000 0.152 0.000 1.064 43 I HN 0.297 nan 8.210 nan 0.000 0.414 44 L N 0.196 121.509 121.223 0.151 0.000 2.012 44 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 44 L C 2.305 179.213 176.870 0.062 0.000 1.073 44 L CA 1.987 56.890 54.840 0.105 0.000 0.748 44 L CB -0.786 41.373 42.059 0.167 0.000 0.891 44 L HN 0.254 nan 8.230 nan 0.000 0.431 45 L N -1.062 120.200 121.223 0.065 0.000 2.083 45 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 45 L C 2.608 179.494 176.870 0.027 0.000 1.083 45 L CA 1.108 55.974 54.840 0.042 0.000 0.752 45 L CB -0.882 41.202 42.059 0.041 0.000 0.899 45 L HN 0.369 nan 8.230 nan 0.000 0.433 46 A N 0.284 123.118 122.820 0.024 0.000 1.933 46 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 46 A C 2.186 179.770 177.584 -0.000 0.000 1.175 46 A CA 1.434 53.475 52.037 0.007 0.000 0.628 46 A CB -0.537 18.461 19.000 -0.003 0.000 0.814 46 A HN 0.358 nan 8.150 nan 0.000 0.444 47 I N -0.449 120.121 120.570 0.001 0.000 2.233 47 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 47 I C 2.278 178.394 176.117 -0.001 0.000 1.093 47 I CA 0.987 62.282 61.300 -0.008 0.000 1.380 47 I CB -0.358 37.629 38.000 -0.021 0.000 1.067 47 I HN 0.251 nan 8.210 nan 0.000 0.413 48 L N 0.589 121.816 121.223 0.007 0.000 2.131 48 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 48 L C 2.644 179.520 176.870 0.010 0.000 1.092 48 L CA 1.373 56.219 54.840 0.010 0.000 0.759 48 L CB -1.179 40.890 42.059 0.017 0.000 0.903 48 L HN 0.344 nan 8.230 nan 0.000 0.435 49 G N -0.004 108.801 108.800 0.010 0.000 2.462 49 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 49 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 49 G C 1.703 176.607 174.900 0.007 0.000 1.121 49 G CA 0.324 45.429 45.100 0.008 0.000 0.758 49 G HN 0.351 nan 8.290 nan 0.000 0.559 50 R N -0.231 120.272 120.500 0.005 0.000 2.317 50 R HA 0.133 4.473 4.340 -0.000 0.000 0.208 50 R C 0.457 176.762 176.300 0.008 0.000 0.914 50 R CA 0.045 56.148 56.100 0.005 0.000 1.060 50 R CB 0.062 30.362 30.300 0.002 0.000 1.015 50 R HN 0.386 nan 8.270 nan 0.000 0.498 51 Q N 0.866 120.671 119.800 0.008 0.000 2.439 51 Q HA -0.134 4.206 4.340 -0.000 0.000 0.325 51 Q C -2.197 173.810 176.000 0.011 0.000 1.372 51 Q CA -0.054 55.754 55.803 0.010 0.000 0.909 51 Q CB -1.235 27.508 28.738 0.010 0.000 1.167 51 Q HN 0.335 nan 8.270 nan 0.000 0.418 52 P HA 0.011 nan 4.420 nan 0.000 0.274 52 P C 0.047 177.360 177.300 0.021 0.000 1.237 52 P CA 0.093 63.205 63.100 0.020 0.000 0.793 52 P CB 0.812 32.526 31.700 0.022 0.000 0.977 53 E N 0.299 120.514 120.200 0.026 0.000 2.290 53 E HA 0.088 4.438 4.350 -0.000 0.000 0.197 53 E C 0.414 177.038 176.600 0.040 0.000 0.948 53 E CA 0.310 56.724 56.400 0.024 0.000 0.895 53 E CB 0.421 30.129 29.700 0.013 0.000 0.865 53 E HN 0.361 nan 8.360 nan 0.000 0.486 54 R N 0.937 121.477 120.500 0.067 0.000 2.476 54 R HA 0.448 4.788 4.340 -0.000 0.000 0.305 54 R C -1.437 175.008 176.300 0.241 0.000 0.965 54 R CA -0.376 55.806 56.100 0.136 0.000 0.867 54 R CB 2.416 32.762 30.300 0.076 0.000 1.176 54 R HN -0.145 nan 8.270 nan 0.000 0.447 55 V N 4.314 124.358 119.914 0.217 0.000 2.656 55 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 55 V C -1.017 175.014 176.094 -0.105 0.000 1.051 55 V CA -0.936 61.408 62.300 0.075 0.000 0.893 55 V CB 2.144 33.963 31.823 -0.006 0.000 0.999 55 V HN 0.491 nan 8.190 nan 0.000 0.426 56 L N 3.540 124.488 121.223 -0.458 0.000 2.287 56 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 56 L C -0.588 176.101 176.870 -0.302 0.000 1.022 56 L CA 0.064 54.529 54.840 -0.624 0.000 0.814 56 L CB 1.454 42.824 42.059 -1.149 0.000 1.217 56 L HN 0.692 nan 8.230 nan 0.000 0.420 57 D N 4.394 124.679 120.400 -0.192 0.000 2.396 57 D HA 0.227 4.867 4.640 -0.000 0.000 0.225 57 D C -0.976 175.277 176.300 -0.079 0.000 1.121 57 D CA -0.255 53.667 54.000 -0.129 0.000 0.853 57 D CB 0.772 41.495 40.800 -0.127 0.000 1.043 57 D HN 0.471 nan 8.370 nan 0.000 0.500 58 L N 3.928 125.114 121.223 -0.061 0.000 2.278 58 L HA 0.514 4.854 4.340 -0.000 0.000 0.287 58 L C 0.994 177.917 176.870 0.087 0.000 1.072 58 L CA 0.464 55.308 54.840 0.007 0.000 0.819 58 L CB 0.678 42.712 42.059 -0.042 0.000 1.176 58 L HN 0.616 nan 8.230 nan 0.000 0.435 59 G N 3.512 112.402 108.800 0.151 0.000 2.289 59 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.280 59 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.280 59 G C 0.896 175.806 174.900 0.015 0.000 1.089 59 G CA 0.312 45.469 45.100 0.095 0.000 0.939 59 G HN 1.343 nan 8.290 nan 0.000 0.499 60 C N -0.870 118.436 119.300 0.010 0.000 2.449 60 C HA 0.460 4.920 4.460 -0.000 0.000 0.283 60 C C 2.613 177.644 174.990 0.070 0.000 1.453 60 C CA 0.503 59.528 59.018 0.012 0.000 1.779 60 C CB -1.366 26.365 27.740 -0.015 0.000 1.779 60 C HN 2.488 nan 8.230 nan 0.000 0.546 61 G N 2.103 110.926 108.800 0.038 0.000 2.596 61 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.295 61 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.295 61 G C 0.426 175.440 174.900 0.189 0.000 1.240 61 G CA 1.185 46.356 45.100 0.119 0.000 0.985 61 G HN 0.947 nan 8.290 nan 0.000 0.555 62 E N 1.381 121.776 120.200 0.323 0.000 2.512 62 E HA 0.393 4.743 4.350 -0.000 0.000 0.195 62 E C 1.759 178.470 176.600 0.186 0.000 1.083 62 E CA 1.291 57.837 56.400 0.242 0.000 0.873 62 E CB -0.508 29.347 29.700 0.260 0.000 0.897 62 E HN 2.453 nan 8.360 nan 0.000 0.514 63 G N 0.792 109.690 108.800 0.163 0.000 2.141 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 63 G C 0.674 175.587 174.900 0.022 0.000 0.982 63 G CA 0.155 45.286 45.100 0.052 0.000 0.662 63 G HN 0.463 nan 8.290 nan 0.000 0.527 64 W N -0.190 121.161 121.300 0.085 0.000 2.325 64 W HA -0.049 4.611 4.660 -0.000 0.000 0.299 64 W C 1.541 178.098 176.519 0.063 0.000 1.215 64 W CA 1.344 58.729 57.345 0.067 0.000 1.244 64 W CB -1.007 28.494 29.460 0.068 0.000 1.140 64 W HN 0.377 nan 8.180 nan 0.000 0.523 65 L N 1.585 122.004 121.223 -1.340 0.000 2.109 65 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 65 L C 2.694 179.263 176.870 -0.502 0.000 1.086 65 L CA 1.559 55.626 54.840 -1.288 0.000 0.760 65 L CB -1.058 40.171 42.059 -1.383 0.000 0.910 65 L HN -0.055 nan 8.230 nan 0.000 0.437 66 L N -0.839 120.189 121.223 -0.325 0.000 2.042 66 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 66 L C 2.738 179.546 176.870 -0.103 0.000 1.076 66 L CA 1.500 56.243 54.840 -0.161 0.000 0.749 66 L CB -0.611 41.390 42.059 -0.097 0.000 0.893 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 R N -0.120 120.336 120.500 -0.074 0.000 2.075 67 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 67 R C 2.465 178.765 176.300 -0.001 0.000 1.126 67 R CA 1.236 57.332 56.100 -0.008 0.000 0.963 67 R CB -0.498 29.830 30.300 0.047 0.000 0.858 67 R HN 0.350 nan 8.270 nan 0.000 0.435 68 A N 1.363 124.174 122.820 -0.015 0.000 1.902 68 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 68 A C 2.186 179.761 177.584 -0.015 0.000 1.181 68 A CA 1.173 53.223 52.037 0.021 0.000 0.623 68 A CB -0.472 18.563 19.000 0.058 0.000 0.818 68 A HN 0.158 nan 8.150 nan 0.000 0.443 69 L N -0.972 120.211 121.223 -0.067 0.000 2.072 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 69 L C 3.090 179.948 176.870 -0.021 0.000 1.079 69 L CA 0.917 55.729 54.840 -0.047 0.000 0.752 69 L CB -0.586 41.429 42.059 -0.073 0.000 0.906 69 L HN 0.410 nan 8.230 nan 0.000 0.436 70 A N 0.160 122.968 122.820 -0.020 0.000 1.908 70 A HA -0.306 4.013 4.320 -0.000 0.000 0.218 70 A C 1.958 179.545 177.584 0.005 0.000 1.181 70 A CA 2.170 54.204 52.037 -0.005 0.000 0.627 70 A CB -0.722 18.276 19.000 -0.003 0.000 0.818 70 A HN 0.452 nan 8.150 nan 0.000 0.445 71 D N -0.784 119.623 120.400 0.011 0.000 2.265 71 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 71 D C 1.677 177.988 176.300 0.018 0.000 0.977 71 D CA 1.040 55.051 54.000 0.020 0.000 0.871 71 D CB -0.073 40.746 40.800 0.032 0.000 0.925 71 D HN 0.446 nan 8.370 nan 0.000 0.485 72 R N -1.490 119.018 120.500 0.014 0.000 2.507 72 R HA 0.358 4.698 4.340 -0.000 0.000 0.298 72 R C 1.163 177.469 176.300 0.010 0.000 0.999 72 R CA 0.463 56.571 56.100 0.013 0.000 1.082 72 R CB 0.702 31.010 30.300 0.015 0.000 1.246 72 R HN 0.132 nan 8.270 nan 0.000 0.553 73 G N 1.139 109.944 108.800 0.009 0.000 2.148 73 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 73 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 73 G C 0.131 175.036 174.900 0.008 0.000 0.981 73 G CA -0.148 44.957 45.100 0.009 0.000 0.670 73 G HN 0.269 nan 8.290 nan 0.000 0.528 74 I N 0.735 121.309 120.570 0.006 0.000 2.353 74 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 74 I C 0.764 176.888 176.117 0.012 0.000 0.992 74 I CA -0.590 60.716 61.300 0.009 0.000 1.268 74 I CB 1.515 39.517 38.000 0.003 0.000 1.387 74 I HN 0.195 nan 8.210 nan 0.000 0.478 75 E N 5.971 126.186 120.200 0.024 0.000 2.104 75 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 75 E C -0.873 175.760 176.600 0.055 0.000 1.127 75 E CA -0.425 55.997 56.400 0.037 0.000 0.897 75 E CB 0.653 30.379 29.700 0.043 0.000 1.043 75 E HN 0.686 nan 8.360 nan 0.000 0.410 76 A N 4.327 127.167 122.820 0.034 0.000 2.331 76 A HA 0.516 4.835 4.320 -0.000 0.000 0.320 76 A C -0.906 176.699 177.584 0.034 0.000 1.138 76 A CA -0.693 51.356 52.037 0.020 0.000 0.790 76 A CB 1.523 20.500 19.000 -0.037 0.000 1.206 76 A HN 0.437 nan 8.150 nan 0.000 0.470 77 V N 1.873 121.822 119.914 0.058 0.000 2.513 77 V HA 0.732 4.851 4.120 -0.000 0.000 0.299 77 V C 0.819 176.919 176.094 0.011 0.000 1.035 77 V CA -0.093 62.256 62.300 0.081 0.000 0.889 77 V CB 1.807 33.776 31.823 0.243 0.000 0.988 77 V HN 1.142 nan 8.190 nan 0.000 0.440 78 G N 2.015 110.826 108.800 0.018 0.000 2.417 78 G HA2 0.656 4.616 3.960 -0.000 0.000 0.334 78 G HA3 0.656 4.616 3.960 -0.000 0.000 0.334 78 G C -1.453 173.490 174.900 0.072 0.000 1.150 78 G CA -0.632 44.471 45.100 0.005 0.000 0.923 78 G HN 0.706 nan 8.290 nan 0.000 0.485 79 V N 0.868 120.816 119.914 0.056 0.000 2.760 79 V HA 0.753 4.872 4.120 -0.000 0.000 0.309 79 V C -1.722 174.403 176.094 0.052 0.000 1.077 79 V CA -0.764 61.592 62.300 0.093 0.000 0.910 79 V CB 2.073 33.957 31.823 0.101 0.000 1.008 79 V HN 0.864 nan 8.190 nan 0.000 0.424 80 D N 2.910 123.327 120.400 0.029 0.000 2.609 80 D HA 0.389 5.029 4.640 -0.000 0.000 0.239 80 D C 0.332 176.596 176.300 -0.060 0.000 1.229 80 D CA 0.114 54.088 54.000 -0.042 0.000 0.808 80 D CB 2.648 43.421 40.800 -0.046 0.000 1.448 80 D HN 0.706 nan 8.370 nan 0.000 0.433 81 G N 0.918 109.628 108.800 -0.149 0.000 3.042 81 G HA2 0.077 4.037 3.960 -0.000 0.000 0.212 81 G HA3 0.077 4.037 3.960 -0.000 0.000 0.212 81 G C 0.223 175.157 174.900 0.057 0.000 1.166 81 G CA 0.090 45.134 45.100 -0.092 0.000 0.767 81 G HN 0.407 nan 8.290 nan 0.000 0.546 82 D N -1.060 119.372 120.400 0.055 0.000 2.308 82 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 82 D C 1.500 177.845 176.300 0.073 0.000 1.059 82 D CA -0.714 53.386 54.000 0.167 0.000 0.830 82 D CB 1.310 42.240 40.800 0.217 0.000 1.161 82 D HN -0.083 nan 8.370 nan 0.000 0.494 83 R N 1.373 121.887 120.500 0.024 0.000 2.081 83 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 83 R C 1.611 177.926 176.300 0.025 0.000 1.131 83 R CA 1.533 57.634 56.100 0.002 0.000 0.960 83 R CB -0.199 30.076 30.300 -0.042 0.000 0.856 83 R HN 0.490 nan 8.270 nan 0.000 0.436 84 T N 1.633 116.213 114.554 0.044 0.000 2.746 84 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 84 T C 1.873 176.623 174.700 0.083 0.000 1.039 84 T CA 1.073 63.209 62.100 0.059 0.000 1.142 84 T CB -0.124 68.788 68.868 0.074 0.000 0.866 84 T HN 0.128 nan 8.240 nan 0.000 0.444 85 L N 0.531 121.819 121.223 0.108 0.000 2.027 85 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 85 L C 2.709 179.629 176.870 0.083 0.000 1.074 85 L CA 0.824 55.739 54.840 0.124 0.000 0.745 85 L CB -0.745 41.391 42.059 0.127 0.000 0.898 85 L HN 0.132 nan 8.230 nan 0.000 0.433 86 V N 0.040 119.986 119.914 0.053 0.000 2.287 86 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 86 V C 2.162 178.271 176.094 0.026 0.000 1.053 86 V CA 2.028 64.347 62.300 0.031 0.000 1.027 86 V CB -0.516 31.319 31.823 0.020 0.000 0.646 86 V HN 0.430 nan 8.190 nan 0.000 0.447 87 D N 0.299 120.715 120.400 0.027 0.000 2.104 87 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 87 D C 2.217 178.535 176.300 0.030 0.000 0.994 87 D CA 1.719 55.731 54.000 0.021 0.000 0.830 87 D CB -0.429 40.382 40.800 0.018 0.000 0.959 87 D HN 0.439 nan 8.370 nan 0.000 0.452 88 A N 0.886 123.734 122.820 0.048 0.000 1.902 88 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 88 A C 2.299 179.918 177.584 0.057 0.000 1.181 88 A CA 2.266 54.337 52.037 0.057 0.000 0.623 88 A CB -0.751 18.299 19.000 0.083 0.000 0.818 88 A HN 0.237 nan 8.150 nan 0.000 0.443 89 A N -0.111 122.745 122.820 0.060 0.000 1.877 89 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 89 A C 2.255 179.854 177.584 0.025 0.000 1.186 89 A CA 1.599 53.666 52.037 0.049 0.000 0.620 89 A CB -0.479 18.547 19.000 0.042 0.000 0.822 89 A HN 0.553 nan 8.150 nan 0.000 0.443 90 R N -0.601 119.906 120.500 0.013 0.000 2.081 90 R HA -0.058 4.281 4.340 -0.000 0.000 0.235 90 R C 2.396 178.700 176.300 0.007 0.000 1.131 90 R CA 1.199 57.298 56.100 -0.001 0.000 0.960 90 R CB -0.452 29.841 30.300 -0.011 0.000 0.856 90 R HN 0.503 nan 8.270 nan 0.000 0.436 91 A N 0.954 123.782 122.820 0.015 0.000 2.067 91 A HA 0.003 4.322 4.320 -0.000 0.000 0.219 91 A C 2.039 179.635 177.584 0.020 0.000 1.158 91 A CA 1.427 53.474 52.037 0.015 0.000 0.661 91 A CB -0.245 18.766 19.000 0.018 0.000 0.801 91 A HN 0.368 nan 8.150 nan 0.000 0.452 92 A N -1.906 120.930 122.820 0.027 0.000 2.278 92 A HA 0.451 4.770 4.320 -0.000 0.000 0.212 92 A C 1.523 179.123 177.584 0.027 0.000 1.213 92 A CA 1.084 53.141 52.037 0.033 0.000 0.840 92 A CB -0.694 18.336 19.000 0.050 0.000 0.866 92 A HN 1.701 nan 8.150 nan 0.000 0.489 93 G N -2.090 106.720 108.800 0.017 0.000 2.192 93 G HA2 0.154 4.113 3.960 -0.000 0.000 0.193 93 G HA3 0.154 4.113 3.960 -0.000 0.000 0.193 93 G C 0.428 175.330 174.900 0.004 0.000 0.999 93 G CA -0.107 45.000 45.100 0.011 0.000 0.659 93 G HN 1.535 nan 8.290 nan 0.000 0.503 94 A N 1.118 123.939 122.820 0.002 0.000 2.540 94 A HA 0.539 4.859 4.320 -0.000 0.000 0.264 94 A C 1.845 179.417 177.584 -0.020 0.000 1.080 94 A CA 1.508 53.539 52.037 -0.010 0.000 0.776 94 A CB -0.038 18.954 19.000 -0.013 0.000 1.011 94 A HN 1.614 nan 8.150 nan 0.000 0.514 95 G N 1.833 110.622 108.800 -0.017 0.000 2.587 95 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 95 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 95 G C 0.631 175.507 174.900 -0.040 0.000 1.240 95 G CA 1.190 46.279 45.100 -0.018 0.000 0.794 95 G HN 0.816 nan 8.290 nan 0.000 0.580 96 E N -0.829 119.339 120.200 -0.052 0.000 2.224 96 E HA 0.509 4.859 4.350 -0.000 0.000 0.265 96 E C -1.665 174.835 176.600 -0.167 0.000 0.878 96 E CA -0.574 55.749 56.400 -0.128 0.000 0.759 96 E CB 2.266 31.915 29.700 -0.085 0.000 1.164 96 E HN 0.011 nan 8.360 nan 0.000 0.414 97 V N 4.655 124.423 119.914 -0.244 0.000 2.577 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 97 V C -0.635 175.293 176.094 -0.277 0.000 1.042 97 V CA -0.912 61.283 62.300 -0.175 0.000 0.872 97 V CB 1.670 33.452 31.823 -0.068 0.000 0.998 97 V HN 0.705 nan 8.190 nan 0.000 0.423 98 H N 3.674 122.754 119.070 0.017 0.000 2.463 98 H HA 0.505 5.061 4.556 -0.000 0.000 0.332 98 H C -0.668 174.667 175.328 0.011 0.000 1.127 98 H CA -0.693 55.366 56.048 0.019 0.000 1.238 98 H CB 2.646 32.424 29.762 0.028 0.000 1.478 98 H HN 0.469 nan 8.280 nan 0.000 0.499 99 L N 2.526 123.827 121.223 0.130 0.000 2.260 99 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 99 L C -0.538 176.375 176.870 0.071 0.000 1.057 99 L CA -0.056 54.827 54.840 0.072 0.000 0.811 99 L CB 0.031 42.115 42.059 0.042 0.000 1.184 99 L HN 0.778 nan 8.230 nan 0.000 0.429 100 A N 3.070 125.918 122.820 0.046 0.000 2.577 100 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 100 A C -0.612 176.970 177.584 -0.003 0.000 1.060 100 A CA -0.184 51.873 52.037 0.034 0.000 0.697 100 A CB 1.151 20.180 19.000 0.048 0.000 1.281 100 A HN 0.768 nan 8.150 nan 0.000 0.402 101 S N 0.859 116.555 115.700 -0.007 0.000 2.632 101 S HA 0.516 4.986 4.470 -0.000 0.000 0.271 101 S C 0.602 175.225 174.600 0.039 0.000 1.260 101 S CA -0.302 57.861 58.200 -0.061 0.000 1.010 101 S CB 0.186 63.365 63.200 -0.034 0.000 0.965 101 S HN 0.606 nan 8.310 nan 0.000 0.534 102 Y N 0.956 121.224 120.300 -0.052 0.000 2.224 102 Y HA -0.027 4.522 4.550 -0.000 0.000 0.289 102 Y C 2.795 178.686 175.900 -0.014 0.000 1.146 102 Y CA 0.663 58.733 58.100 -0.049 0.000 1.182 102 Y CB -1.583 36.794 38.460 -0.138 0.000 0.983 102 Y HN 0.860 nan 8.280 nan 0.000 0.524 103 A N -0.060 122.841 122.820 0.135 0.000 1.902 103 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 103 A C 2.196 179.822 177.584 0.071 0.000 1.181 103 A CA 1.777 53.869 52.037 0.091 0.000 0.623 103 A CB -0.735 18.300 19.000 0.058 0.000 0.818 103 A HN 0.518 nan 8.150 nan 0.000 0.443 104 Q N -0.455 119.382 119.800 0.061 0.000 2.050 104 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 104 Q C 2.087 178.118 176.000 0.052 0.000 0.980 104 Q CA 1.534 57.365 55.803 0.047 0.000 0.840 104 Q CB -0.333 28.427 28.738 0.037 0.000 0.898 104 Q HN 0.685 nan 8.270 nan 0.000 0.424 105 L N 0.011 121.280 121.223 0.076 0.000 2.093 105 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 105 L C 2.487 179.387 176.870 0.050 0.000 1.085 105 L CA 0.811 55.690 54.840 0.065 0.000 0.755 105 L CB -0.609 41.507 42.059 0.095 0.000 0.904 105 L HN 0.219 nan 8.230 nan 0.000 0.435 106 A N -0.241 122.617 122.820 0.063 0.000 1.978 106 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 106 A C 1.962 179.566 177.584 0.032 0.000 1.170 106 A CA 1.572 53.636 52.037 0.046 0.000 0.636 106 A CB -0.314 18.724 19.000 0.063 0.000 0.810 106 A HN 0.490 nan 8.150 nan 0.000 0.448 107 E N -1.467 118.754 120.200 0.034 0.000 2.465 107 E HA 0.408 4.758 4.350 -0.000 0.000 0.195 107 E C 0.505 177.117 176.600 0.019 0.000 1.028 107 E CA 0.237 56.652 56.400 0.024 0.000 0.899 107 E CB 0.085 29.799 29.700 0.024 0.000 1.032 107 E HN 0.685 nan 8.360 nan 0.000 0.468 108 A N 0.953 123.785 122.820 0.019 0.000 2.822 108 A HA -0.264 4.056 4.320 -0.000 0.000 0.287 108 A C 1.393 178.982 177.584 0.009 0.000 1.479 108 A CA 1.257 53.301 52.037 0.013 0.000 0.779 108 A CB -2.214 16.792 19.000 0.010 0.000 1.022 108 A HN 0.130 nan 8.150 nan 0.000 0.532 109 K N -1.674 118.734 120.400 0.013 0.000 2.400 109 K HA 0.341 4.660 4.320 -0.000 0.000 0.194 109 K C 0.491 177.094 176.600 0.006 0.000 1.033 109 K CA 1.155 57.448 56.287 0.011 0.000 1.021 109 K CB 0.762 33.272 32.500 0.016 0.000 0.808 109 K HN 0.865 nan 8.250 nan 0.000 0.505 110 V N 2.997 122.911 119.914 0.000 0.000 2.483 110 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 110 V C -2.734 173.330 176.094 -0.050 0.000 1.027 110 V CA -2.538 59.754 62.300 -0.013 0.000 0.855 110 V CB 1.731 33.553 31.823 -0.001 0.000 0.995 110 V HN 0.160 nan 8.190 nan 0.000 0.424 111 P HA 0.179 nan 4.420 nan 0.000 0.271 111 P C 0.132 177.257 177.300 -0.291 0.000 1.226 111 P CA 0.150 63.186 63.100 -0.106 0.000 0.765 111 P CB 1.202 32.866 31.700 -0.059 0.000 0.835 112 V N -0.236 119.515 119.914 -0.272 0.000 3.199 112 V HA 0.615 4.735 4.120 -0.000 0.000 0.331 112 V C 0.485 176.540 176.094 -0.064 0.000 1.446 112 V CA 0.192 62.200 62.300 -0.485 0.000 1.120 112 V CB -0.299 31.369 31.823 -0.259 0.000 1.051 112 V HN 0.888 nan 8.190 nan 0.000 0.495 113 G N 1.410 110.206 108.800 -0.008 0.000 2.746 113 G HA2 0.002 3.962 3.960 -0.000 0.000 0.685 113 G HA3 0.002 3.962 3.960 -0.000 0.000 0.685 113 G C -0.665 174.264 174.900 0.049 0.000 1.350 113 G CA -0.099 45.029 45.100 0.047 0.000 0.837 113 G HN 1.239 nan 8.290 nan 0.000 0.564 114 K N -1.178 119.097 120.400 -0.209 0.000 2.305 114 K HA 0.746 5.066 4.320 -0.000 0.000 0.268 114 K C -0.469 175.881 176.600 -0.416 0.000 1.034 114 K CA -0.203 55.972 56.287 -0.187 0.000 0.879 114 K CB 1.048 33.509 32.500 -0.065 0.000 1.506 114 K HN 0.647 nan 8.250 nan 0.000 0.425 115 D N -0.157 120.124 120.400 -0.199 0.000 2.699 115 D HA -0.167 4.473 4.640 -0.000 0.000 0.239 115 D C -1.208 174.954 176.300 -0.231 0.000 1.136 115 D CA 1.045 54.943 54.000 -0.171 0.000 0.668 115 D CB -1.442 39.263 40.800 -0.157 0.000 1.060 115 D HN 0.382 nan 8.370 nan 0.000 0.429 116 Y N 0.586 120.880 120.300 -0.010 0.000 2.319 116 Y HA 0.126 4.675 4.550 -0.000 0.000 0.328 116 Y C 1.835 177.726 175.900 -0.015 0.000 1.133 116 Y CA -0.458 57.636 58.100 -0.011 0.000 1.265 116 Y CB 0.674 39.127 38.460 -0.013 0.000 1.218 116 Y HN -0.179 nan 8.280 nan 0.000 0.508 117 D N 1.800 122.286 120.400 0.142 0.000 2.183 117 D HA -0.041 4.598 4.640 -0.000 0.000 0.203 117 D C -0.084 176.255 176.300 0.065 0.000 0.969 117 D CA 1.289 55.334 54.000 0.075 0.000 0.842 117 D CB 0.432 41.264 40.800 0.053 0.000 0.957 117 D HN 0.374 nan 8.370 nan 0.000 0.484 118 L N 0.033 121.307 121.223 0.085 0.000 2.505 118 L HA 0.390 4.730 4.340 -0.000 0.000 0.259 118 L C -1.776 175.080 176.870 -0.023 0.000 0.952 118 L CA -0.560 54.292 54.840 0.021 0.000 0.840 118 L CB 2.401 44.461 42.059 0.002 0.000 1.358 118 L HN -0.287 nan 8.230 nan 0.000 0.409 119 I N 3.871 124.403 120.570 -0.063 0.000 2.436 119 I HA 0.441 4.610 4.170 -0.000 0.000 0.289 119 I C -0.557 175.497 176.117 -0.105 0.000 1.010 119 I CA -0.653 60.571 61.300 -0.127 0.000 1.098 119 I CB 1.595 39.518 38.000 -0.129 0.000 1.266 119 I HN 0.648 nan 8.210 nan 0.000 0.434 120 C N 3.590 122.820 119.300 -0.116 0.000 2.456 120 C HA 0.965 5.425 4.460 -0.000 0.000 0.325 120 C C 0.114 175.052 174.990 -0.086 0.000 1.217 120 C CA -0.651 58.309 59.018 -0.097 0.000 1.687 120 C CB 0.828 28.512 27.740 -0.093 0.000 2.270 120 C HN 0.874 nan 8.230 nan 0.000 0.499 121 A N 2.759 125.530 122.820 -0.081 0.000 2.466 121 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 121 A C -0.689 176.851 177.584 -0.073 0.000 1.234 121 A CA -0.141 51.864 52.037 -0.054 0.000 0.752 121 A CB 0.212 19.180 19.000 -0.054 0.000 1.153 121 A HN 0.905 nan 8.150 nan 0.000 0.458 122 N N 1.594 120.294 118.700 0.000 0.000 2.527 122 N HA 0.501 5.241 4.740 -0.000 0.000 0.236 122 N C -0.561 175.053 175.510 0.173 0.000 0.999 122 N CA -0.469 52.592 53.050 0.018 0.000 0.935 122 N CB -0.562 38.079 38.487 0.258 0.000 1.132 122 N HN 0.514 nan 8.380 nan 0.000 0.511 123 F N 0.885 120.917 119.950 0.136 0.000 3.090 123 F HA -0.310 4.216 4.527 -0.000 0.000 0.282 123 F C 1.081 176.955 175.800 0.124 0.000 0.923 123 F CA 0.792 58.880 58.000 0.145 0.000 0.977 123 F CB -1.869 37.246 39.000 0.192 0.000 0.954 123 F HN 0.529 nan 8.300 nan 0.000 0.695 124 A N -0.776 122.167 122.820 0.205 0.000 2.382 124 A HA 0.578 4.897 4.320 -0.000 0.000 0.228 124 A C 0.538 178.303 177.584 0.301 0.000 1.217 124 A CA -0.052 52.100 52.037 0.191 0.000 0.923 124 A CB 0.445 19.536 19.000 0.152 0.000 0.979 124 A HN 0.279 nan 8.150 nan 0.000 0.515 125 L N 1.021 122.426 121.223 0.304 0.000 2.356 125 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 125 L C -0.099 177.014 176.870 0.405 0.000 1.029 125 L CA -0.033 55.022 54.840 0.358 0.000 0.897 125 L CB 1.138 43.370 42.059 0.288 0.000 1.256 125 L HN 0.219 nan 8.230 nan 0.000 0.444 126 L N 1.933 123.453 121.223 0.495 0.000 3.016 126 L HA 0.200 4.540 4.340 -0.000 0.000 0.267 126 L C 0.642 177.759 176.870 0.413 0.000 1.182 126 L CA -0.358 54.763 54.840 0.469 0.000 0.997 126 L CB -0.132 42.245 42.059 0.530 0.000 1.354 126 L HN 0.581 nan 8.230 nan 0.000 0.569 127 H N -1.464 117.713 119.070 0.178 0.000 2.570 127 H HA 0.256 4.812 4.556 -0.000 0.000 0.342 127 H C 0.385 175.584 175.328 -0.214 0.000 1.245 127 H CA -0.709 55.399 56.048 0.100 0.000 1.318 127 H CB 1.250 31.169 29.762 0.261 0.000 1.694 127 H HN -0.005 nan 8.280 nan 0.000 0.592 128 Q N -0.476 119.098 119.800 -0.377 0.000 2.061 128 Q HA -0.025 4.315 4.340 -0.000 0.000 0.195 128 Q C -0.517 175.113 176.000 -0.617 0.000 0.967 128 Q CA 0.741 55.966 55.803 -0.964 0.000 0.829 128 Q CB 0.400 28.590 28.738 -0.914 0.000 0.900 128 Q HN 0.606 nan 8.270 nan 0.000 0.450 129 D N 1.218 121.428 120.400 -0.316 0.000 2.467 129 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 129 D C 0.527 176.675 176.300 -0.254 0.000 1.103 129 D CA -0.019 53.845 54.000 -0.226 0.000 0.886 129 D CB 1.063 41.818 40.800 -0.075 0.000 1.025 129 D HN 0.464 nan 8.370 nan 0.000 0.514 130 I N -1.390 118.963 120.570 -0.361 0.000 4.070 130 I HA 0.168 4.338 4.170 -0.000 0.000 0.328 130 I C 1.598 177.613 176.117 -0.171 0.000 1.298 130 I CA -0.170 60.919 61.300 -0.352 0.000 1.173 130 I CB 0.248 37.954 38.000 -0.490 0.000 1.051 130 I HN 0.056 nan 8.210 nan 0.000 0.409 131 I N 1.924 122.410 120.570 -0.141 0.000 2.163 131 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 131 I C 2.570 178.657 176.117 -0.050 0.000 1.085 131 I CA 1.415 62.663 61.300 -0.085 0.000 1.347 131 I CB -0.343 37.611 38.000 -0.077 0.000 1.044 131 I HN 0.253 nan 8.210 nan 0.000 0.408 132 E N 0.483 120.661 120.200 -0.036 0.000 2.110 132 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 132 E C 2.090 178.686 176.600 -0.006 0.000 0.988 132 E CA 1.057 57.450 56.400 -0.012 0.000 0.804 132 E CB -0.454 29.248 29.700 0.003 0.000 0.745 132 E HN 0.341 nan 8.360 nan 0.000 0.458 133 L N 0.860 122.080 121.223 -0.005 0.000 1.994 133 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 133 L C 2.279 179.123 176.870 -0.043 0.000 1.071 133 L CA 1.453 56.283 54.840 -0.018 0.000 0.745 133 L CB -0.638 41.403 42.059 -0.030 0.000 0.892 133 L HN 0.059 nan 8.230 nan 0.000 0.431 134 L N -1.062 120.130 121.223 -0.051 0.000 2.079 134 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 134 L C 2.474 179.328 176.870 -0.027 0.000 1.081 134 L CA 1.443 56.259 54.840 -0.040 0.000 0.752 134 L CB -0.786 41.255 42.059 -0.029 0.000 0.896 134 L HN 0.276 nan 8.230 nan 0.000 0.433 135 S N -0.161 115.526 115.700 -0.022 0.000 2.368 135 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 135 S C 1.298 175.893 174.600 -0.008 0.000 1.030 135 S CA 0.723 58.915 58.200 -0.013 0.000 0.999 135 S CB -0.324 62.870 63.200 -0.011 0.000 0.844 135 S HN 0.459 nan 8.310 nan 0.000 0.459 139 T N 2.334 116.894 114.554 0.009 0.000 2.803 139 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 139 T C 1.486 176.204 174.700 0.029 0.000 1.052 139 T CA 1.354 63.463 62.100 0.015 0.000 1.136 139 T CB -0.073 68.802 68.868 0.013 0.000 0.864 139 T HN 0.181 nan 8.240 nan 0.000 0.467 140 L N 0.173 121.427 121.223 0.051 0.000 2.554 140 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 140 L C 0.496 177.443 176.870 0.128 0.000 1.137 140 L CA 0.091 54.995 54.840 0.106 0.000 0.863 140 L CB -0.296 41.866 42.059 0.172 0.000 0.985 140 L HN 0.198 nan 8.230 nan 0.000 0.451 141 L N 0.585 121.852 121.223 0.073 0.000 2.350 141 L HA 0.250 4.589 4.340 -0.000 0.000 0.275 141 L C 0.372 177.260 176.870 0.030 0.000 1.099 141 L CA -0.677 54.199 54.840 0.061 0.000 0.808 141 L CB 1.487 43.558 42.059 0.019 0.000 1.149 141 L HN -0.138 nan 8.230 nan 0.000 0.442 142 V N 0.997 120.926 119.914 0.024 0.000 3.237 142 V HA 0.259 4.379 4.120 -0.000 0.000 0.305 142 V C -2.144 173.957 176.094 0.012 0.000 1.096 142 V CA -1.583 60.723 62.300 0.009 0.000 1.130 142 V CB -0.324 31.501 31.823 0.004 0.000 1.048 142 V HN 0.615 nan 8.190 nan 0.000 0.484 143 P HA 0.222 nan 4.420 nan 0.000 0.264 143 P C 0.877 178.205 177.300 0.046 0.000 1.193 143 P CA 1.486 64.610 63.100 0.039 0.000 0.763 143 P CB 0.676 32.404 31.700 0.047 0.000 0.810 144 G N 1.973 110.804 108.800 0.052 0.000 2.179 144 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.260 144 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.260 144 G C 0.575 175.469 174.900 -0.011 0.000 0.977 144 G CA -0.037 45.095 45.100 0.052 0.000 0.641 144 G HN 0.894 nan 8.290 nan 0.000 0.533 145 G N -0.389 108.397 108.800 -0.025 0.000 2.651 145 G HA2 0.724 4.683 3.960 -0.000 0.000 0.260 145 G HA3 0.724 4.683 3.960 -0.000 0.000 0.260 145 G C 0.131 174.998 174.900 -0.054 0.000 1.216 145 G CA 0.499 45.587 45.100 -0.018 0.000 0.913 145 G HN 1.656 nan 8.290 nan 0.000 0.535 146 A N -0.651 122.147 122.820 -0.036 0.000 2.498 146 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 146 A C -1.215 176.340 177.584 -0.048 0.000 1.075 146 A CA -0.604 51.401 52.037 -0.054 0.000 0.714 146 A CB 1.966 20.940 19.000 -0.044 0.000 1.299 146 A HN 1.016 nan 8.150 nan 0.000 0.407 147 L N 2.101 123.288 121.223 -0.059 0.000 2.282 147 L HA 0.682 5.022 4.340 -0.000 0.000 0.288 147 L C -0.947 175.881 176.870 -0.071 0.000 1.033 147 L CA -0.164 54.639 54.840 -0.063 0.000 0.807 147 L CB 1.532 43.556 42.059 -0.058 0.000 1.209 147 L HN 0.407 nan 8.230 nan 0.000 0.423 148 V N 7.032 126.898 119.914 -0.080 0.000 2.378 148 V HA 0.477 4.597 4.120 -0.000 0.000 0.288 148 V C 0.012 176.031 176.094 -0.125 0.000 1.016 148 V CA -0.405 61.839 62.300 -0.093 0.000 0.840 148 V CB 1.299 33.077 31.823 -0.074 0.000 0.994 148 V HN 0.595 nan 8.190 nan 0.000 0.431 149 I N 4.512 124.978 120.570 -0.174 0.000 2.406 149 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 149 I C -0.254 175.667 176.117 -0.328 0.000 0.999 149 I CA -0.397 60.753 61.300 -0.250 0.000 1.124 149 I CB 1.939 39.742 38.000 -0.329 0.000 1.289 149 I HN 0.606 nan 8.210 nan 0.000 0.441 150 Q N 4.589 124.160 119.800 -0.383 0.000 2.333 150 Q HA 0.580 4.920 4.340 -0.000 0.000 0.267 150 Q C -1.075 174.439 176.000 -0.810 0.000 1.012 150 Q CA -0.313 55.170 55.803 -0.532 0.000 0.824 150 Q CB 2.288 30.727 28.738 -0.498 0.000 1.290 150 Q HN 0.699 nan 8.270 nan 0.000 0.449 151 T N 2.341 116.510 114.554 -0.640 0.000 2.841 151 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 151 T C -0.861 173.887 174.700 0.080 0.000 1.166 151 T CA -0.640 61.247 62.100 -0.355 0.000 1.007 151 T CB 0.810 69.493 68.868 -0.309 0.000 1.253 151 T HN 0.597 nan 8.240 nan 0.000 0.511 152 L N 3.203 124.646 121.223 0.366 0.000 2.514 152 L HA 0.164 4.503 4.340 -0.000 0.000 0.280 152 L C 1.001 178.034 176.870 0.271 0.000 1.223 152 L CA -0.321 54.740 54.840 0.367 0.000 0.864 152 L CB 0.156 42.356 42.059 0.236 0.000 1.118 152 L HN 0.634 nan 8.230 nan 0.000 0.494 153 H N 5.265 124.470 119.070 0.226 0.000 2.955 153 H HA 0.058 4.614 4.556 -0.000 0.000 0.290 153 H C -1.793 173.727 175.328 0.321 0.000 1.047 153 H CA -1.485 54.695 56.048 0.220 0.000 1.484 153 H CB 1.477 31.363 29.762 0.207 0.000 1.501 153 H HN 0.359 nan 8.280 nan 0.000 0.521 154 P HA -0.204 nan 4.420 nan 0.000 0.216 154 P C 1.769 179.508 177.300 0.732 0.000 1.153 154 P CA 1.279 64.625 63.100 0.410 0.000 0.858 154 P CB -0.094 31.774 31.700 0.280 0.000 0.789 155 W N 0.349 121.949 121.300 0.499 0.000 2.379 155 W HA -0.129 4.531 4.660 -0.000 0.000 0.307 155 W C 1.872 178.611 176.519 0.366 0.000 1.200 155 W CA 1.537 59.130 57.345 0.412 0.000 1.297 155 W CB -0.587 29.062 29.460 0.315 0.000 1.140 155 W HN -0.055 nan 8.180 nan 0.000 0.507 156 S N 0.574 116.559 115.700 0.475 0.000 2.400 156 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 156 S C 1.514 176.159 174.600 0.075 0.000 1.025 156 S CA 1.717 60.027 58.200 0.183 0.000 0.993 156 S CB -0.648 62.691 63.200 0.231 0.000 0.808 156 S HN 0.312 nan 8.310 nan 0.000 0.478 157 V N -1.415 118.624 119.914 0.208 0.000 3.376 157 V HA 0.610 4.730 4.120 -0.000 0.000 0.313 157 V C 1.641 177.780 176.094 0.075 0.000 1.393 157 V CA 0.258 62.678 62.300 0.200 0.000 1.125 157 V CB -0.581 31.452 31.823 0.350 0.000 1.037 157 V HN 0.295 nan 8.190 nan 0.000 0.440 158 A N 0.645 123.407 122.820 -0.096 0.000 1.972 158 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 158 A C 1.458 178.765 177.584 -0.462 0.000 1.169 158 A CA 1.355 53.131 52.037 -0.435 0.000 0.635 158 A CB -0.679 18.166 19.000 -0.259 0.000 0.810 158 A HN 0.913 nan 8.150 nan 0.000 0.446 159 D N -2.850 117.348 120.400 -0.336 0.000 2.689 159 D HA -0.131 4.509 4.640 -0.000 0.000 0.237 159 D C 0.923 177.081 176.300 -0.237 0.000 1.148 159 D CA 1.841 55.696 54.000 -0.242 0.000 0.656 159 D CB -1.636 39.059 40.800 -0.174 0.000 1.050 159 D HN 1.465 nan 8.370 nan 0.000 0.426 160 G N 0.390 109.029 108.800 -0.268 0.000 2.168 160 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 160 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 160 G C 0.105 174.923 174.900 -0.137 0.000 0.977 160 G CA 0.469 45.465 45.100 -0.174 0.000 0.659 160 G HN 0.721 nan 8.290 nan 0.000 0.533 161 D N -1.003 119.275 120.400 -0.204 0.000 2.400 161 D HA 0.362 5.002 4.640 -0.000 0.000 0.272 161 D C -0.537 175.644 176.300 -0.199 0.000 1.220 161 D CA -0.849 53.045 54.000 -0.177 0.000 0.897 161 D CB -0.201 40.461 40.800 -0.229 0.000 1.134 161 D HN 0.168 nan 8.370 nan 0.000 0.507 162 Y N 3.220 123.445 120.300 -0.125 0.000 2.568 162 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 162 Y C -0.514 175.457 175.900 0.119 0.000 1.245 162 Y CA 0.172 58.301 58.100 0.047 0.000 1.667 162 Y CB -0.114 38.473 38.460 0.211 0.000 1.568 162 Y HN 0.359 nan 8.280 nan 0.000 0.471 163 Q N 2.983 122.736 119.800 -0.079 0.000 2.352 163 Q HA 0.234 4.574 4.340 -0.000 0.000 0.270 163 Q C -1.613 174.348 176.000 -0.064 0.000 1.006 163 Q CA -0.955 54.795 55.803 -0.088 0.000 0.880 163 Q CB 1.399 30.098 28.738 -0.064 0.000 1.392 163 Q HN 0.377 nan 8.270 nan 0.000 0.401 164 D N 1.294 121.601 120.400 -0.157 0.000 2.472 164 D HA 0.493 5.133 4.640 -0.000 0.000 0.237 164 D C 0.120 176.187 176.300 -0.388 0.000 1.141 164 D CA 1.664 55.467 54.000 -0.328 0.000 0.875 164 D CB 1.143 41.805 40.800 -0.231 0.000 1.192 164 D HN 0.775 nan 8.370 nan 0.000 0.450 165 G N 0.583 108.869 108.800 -0.856 0.000 2.358 165 G HA2 0.189 4.149 3.960 -0.000 0.000 0.301 165 G HA3 0.189 4.149 3.960 -0.000 0.000 0.301 165 G C -1.652 172.835 174.900 -0.688 0.000 1.539 165 G CA -1.176 43.604 45.100 -0.533 0.000 0.893 165 G HN 0.281 nan 8.290 nan 0.000 0.636 166 W N 0.866 122.056 121.300 -0.182 0.000 2.190 166 W HA 0.685 5.345 4.660 -0.000 0.000 0.330 166 W C 1.169 177.484 176.519 -0.339 0.000 1.299 166 W CA 0.070 57.315 57.345 -0.167 0.000 1.215 166 W CB 0.830 30.289 29.460 -0.002 0.000 1.147 166 W HN 0.417 nan 8.180 nan 0.000 0.563 167 R N 1.156 121.481 120.500 -0.290 0.000 2.885 167 R HA 0.475 4.815 4.340 -0.000 0.000 0.260 167 R C -1.356 174.829 176.300 -0.192 0.000 1.107 167 R CA -1.285 54.570 56.100 -0.409 0.000 0.978 167 R CB 2.259 32.010 30.300 -0.915 0.000 1.227 167 R HN 0.443 nan 8.270 nan 0.000 0.473 168 E N 1.247 121.439 120.200 -0.013 0.000 2.263 168 E HA 0.138 4.487 4.350 -0.000 0.000 0.268 168 E C -1.618 175.116 176.600 0.223 0.000 0.884 168 E CA -0.475 56.019 56.400 0.155 0.000 0.766 168 E CB 1.917 31.663 29.700 0.077 0.000 1.196 168 E HN 0.356 nan 8.360 nan 0.000 0.416 169 E N 2.109 122.433 120.200 0.207 0.000 2.146 169 E HA 0.145 4.495 4.350 -0.000 0.000 0.282 169 E C 0.038 176.430 176.600 -0.346 0.000 0.989 169 E CA -0.105 56.178 56.400 -0.194 0.000 0.799 169 E CB 1.206 30.511 29.700 -0.657 0.000 1.088 169 E HN 0.437 nan 8.360 nan 0.000 0.397 170 S N 3.836 119.383 115.700 -0.255 0.000 2.524 170 S HA 0.048 4.518 4.470 -0.000 0.000 0.216 170 S C 0.424 175.000 174.600 -0.041 0.000 0.987 170 S CA -0.014 58.137 58.200 -0.083 0.000 0.909 170 S CB -0.579 62.613 63.200 -0.013 0.000 0.781 170 S HN 0.644 nan 8.310 nan 0.000 0.521 171 F N 0.285 120.049 119.950 -0.310 0.000 3.074 171 F HA -0.300 4.227 4.527 -0.000 0.000 0.289 171 F C 1.703 177.388 175.800 -0.192 0.000 0.863 171 F CA 0.003 57.628 58.000 -0.624 0.000 1.121 171 F CB -2.150 36.004 39.000 -1.411 0.000 1.169 171 F HN 0.344 nan 8.300 nan 0.000 0.570 172 A N 0.505 123.360 122.820 0.058 0.000 1.927 172 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 172 A C 2.477 180.144 177.584 0.138 0.000 1.185 172 A CA 2.206 54.301 52.037 0.097 0.000 0.639 172 A CB -1.074 17.958 19.000 0.053 0.000 0.820 172 A HN 0.804 nan 8.150 nan 0.000 0.451 173 G N -2.186 106.720 108.800 0.177 0.000 2.813 173 G HA2 0.281 4.240 3.960 -0.000 0.000 0.209 173 G HA3 0.281 4.240 3.960 -0.000 0.000 0.209 173 G C 0.183 175.106 174.900 0.038 0.000 1.150 173 G CA -0.229 44.911 45.100 0.067 0.000 0.785 173 G HN 0.287 nan 8.290 nan 0.000 0.535 174 F N 1.292 121.198 119.950 -0.073 0.000 2.396 174 F HA 0.609 5.136 4.527 -0.000 0.000 0.343 174 F C 0.849 176.755 175.800 0.177 0.000 1.104 174 F CA -1.537 56.443 58.000 -0.033 0.000 1.161 174 F CB 1.201 39.985 39.000 -0.361 0.000 1.146 174 F HN 0.053 nan 8.300 nan 0.000 0.522 175 A N 2.445 125.478 122.820 0.355 0.000 2.462 175 A HA 0.577 4.897 4.320 -0.000 0.000 0.243 175 A C 0.700 178.578 177.584 0.491 0.000 1.076 175 A CA 0.588 52.813 52.037 0.313 0.000 0.773 175 A CB -0.560 18.555 19.000 0.191 0.000 1.010 175 A HN 1.536 nan 8.150 nan 0.000 0.493 176 G N 1.185 110.170 108.800 0.308 0.000 2.566 176 G HA2 0.097 4.057 3.960 -0.000 0.000 0.599 176 G HA3 0.097 4.057 3.960 -0.000 0.000 0.599 176 G C -1.237 173.737 174.900 0.123 0.000 1.292 176 G CA -0.271 44.905 45.100 0.126 0.000 0.922 176 G HN 0.865 nan 8.290 nan 0.000 0.514 177 D N -0.129 120.160 120.400 -0.184 0.000 2.308 177 D HA 0.604 5.244 4.640 -0.000 0.000 0.242 177 D C -0.740 175.331 176.300 -0.382 0.000 1.059 177 D CA 0.246 54.188 54.000 -0.097 0.000 0.830 177 D CB 1.166 41.925 40.800 -0.069 0.000 1.161 177 D HN 0.413 nan 8.370 nan 0.000 0.494 178 W N 0.935 122.196 121.300 -0.065 0.000 2.936 178 W HA 0.298 4.958 4.660 -0.000 0.000 0.338 178 W C 0.080 176.564 176.519 -0.059 0.000 1.121 178 W CA -0.805 56.451 57.345 -0.149 0.000 1.209 178 W CB 1.167 30.487 29.460 -0.233 0.000 1.420 178 W HN -0.040 nan 8.180 nan 0.000 0.516 179 Q N 2.079 121.960 119.800 0.135 0.000 2.222 179 Q HA 0.433 4.773 4.340 -0.000 0.000 0.252 179 Q C -1.996 174.127 176.000 0.205 0.000 0.926 179 Q CA -2.021 53.850 55.803 0.115 0.000 0.899 179 Q CB 0.702 29.456 28.738 0.028 0.000 1.250 179 Q HN 0.037 nan 8.270 nan 0.000 0.441 183 W N 1.540 123.131 121.300 0.485 0.000 3.167 183 W HA 0.572 5.232 4.660 -0.000 0.000 0.324 183 W C -2.362 174.167 176.519 0.016 0.000 1.230 183 W CA -1.086 56.447 57.345 0.314 0.000 1.184 183 W CB 0.743 30.322 29.460 0.198 0.000 1.414 183 W HN 0.397 nan 8.180 nan 0.000 0.551 184 Y N 3.585 123.589 120.300 -0.493 0.000 2.367 184 Y HA 0.400 4.950 4.550 -0.000 0.000 0.342 184 Y C -0.690 174.929 175.900 -0.469 0.000 0.979 184 Y CA -1.433 56.096 58.100 -0.952 0.000 1.161 184 Y CB 0.500 38.211 38.460 -1.249 0.000 1.155 184 Y HN 0.288 nan 8.280 nan 0.000 0.503 185 F N 7.957 127.244 119.950 -1.105 0.000 2.456 185 F HA 0.417 4.944 4.527 -0.000 0.000 0.358 185 F C -0.213 175.135 175.800 -0.752 0.000 1.095 185 F CA -0.275 57.295 58.000 -0.716 0.000 1.216 185 F CB 0.269 38.827 39.000 -0.737 0.000 1.125 185 F HN 0.595 nan 8.300 nan 0.000 0.549 186 R N 3.895 123.666 120.500 -1.216 0.000 2.744 186 R HA 0.535 4.875 4.340 -0.000 0.000 0.279 186 R C -0.894 174.794 176.300 -1.021 0.000 0.977 186 R CA -0.596 54.915 56.100 -0.982 0.000 0.906 186 R CB 1.230 31.078 30.300 -0.754 0.000 1.197 186 R HN 0.700 nan 8.270 nan 0.000 0.463 187 T N 0.129 114.272 114.554 -0.686 0.000 2.766 187 T HA 0.055 4.405 4.350 -0.000 0.000 0.295 187 T C 1.297 175.977 174.700 -0.033 0.000 1.024 187 T CA -0.676 61.143 62.100 -0.469 0.000 1.018 187 T CB 0.723 69.293 68.868 -0.497 0.000 1.002 187 T HN 0.587 nan 8.240 nan 0.000 0.532 188 L N 1.743 123.097 121.223 0.218 0.000 2.012 188 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 188 L C 2.802 179.777 176.870 0.175 0.000 1.073 188 L CA 2.532 57.511 54.840 0.231 0.000 0.748 188 L CB -1.582 40.606 42.059 0.215 0.000 0.891 188 L HN 0.935 nan 8.230 nan 0.000 0.431 189 A N -1.532 121.371 122.820 0.138 0.000 1.908 189 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 189 A C 2.549 180.157 177.584 0.040 0.000 1.181 189 A CA 2.133 54.222 52.037 0.086 0.000 0.627 189 A CB -1.214 17.835 19.000 0.081 0.000 0.818 189 A HN 0.591 nan 8.150 nan 0.000 0.445 190 S N -1.900 113.786 115.700 -0.023 0.000 2.383 190 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 190 S C 1.731 176.263 174.600 -0.113 0.000 1.026 190 S CA 1.366 59.499 58.200 -0.110 0.000 0.981 190 S CB -0.504 62.566 63.200 -0.217 0.000 0.818 190 S HN 0.694 nan 8.310 nan 0.000 0.472 191 W N 1.516 122.758 121.300 -0.097 0.000 2.355 191 W HA -0.003 4.657 4.660 0.000 0.000 0.309 191 W C 2.175 178.655 176.519 -0.066 0.000 1.206 191 W CA 0.957 58.248 57.345 -0.090 0.000 1.284 191 W CB -0.341 29.061 29.460 -0.095 0.000 1.145 191 W HN 0.290 nan 8.180 nan 0.000 0.502 192 L N -0.029 121.323 121.223 0.215 0.000 2.093 192 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 192 L C 2.441 179.351 176.870 0.068 0.000 1.085 192 L CA 1.312 56.223 54.840 0.118 0.000 0.755 192 L CB -1.161 40.948 42.059 0.084 0.000 0.904 192 L HN 0.203 nan 8.230 nan 0.000 0.435 193 N N 0.945 119.669 118.700 0.040 0.000 2.104 193 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 193 N C 1.873 177.379 175.510 -0.005 0.000 1.024 193 N CA 1.622 54.677 53.050 0.007 0.000 0.853 193 N CB 0.147 38.624 38.487 -0.016 0.000 1.008 193 N HN 0.315 nan 8.380 nan 0.000 0.424 194 A N 1.699 124.508 122.820 -0.019 0.000 1.902 194 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 194 A C 2.503 180.090 177.584 0.004 0.000 1.181 194 A CA 0.890 52.901 52.037 -0.042 0.000 0.623 194 A CB -0.741 18.192 19.000 -0.112 0.000 0.818 194 A HN 0.343 nan 8.150 nan 0.000 0.443 195 L N -0.368 120.887 121.223 0.055 0.000 2.012 195 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 195 L C 1.507 178.389 176.870 0.020 0.000 1.073 195 L CA 1.097 55.964 54.840 0.046 0.000 0.748 195 L CB -0.765 41.331 42.059 0.061 0.000 0.891 195 L HN 0.458 nan 8.230 nan 0.000 0.431 199 G N -0.295 108.504 108.800 -0.002 0.000 2.137 199 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.237 199 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.237 199 G C -0.104 174.795 174.900 -0.003 0.000 1.002 199 G CA 0.523 45.625 45.100 0.004 0.000 0.702 199 G HN 0.914 nan 8.290 nan 0.000 0.515 200 L N -0.487 120.731 121.223 -0.007 0.000 2.329 200 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 200 L C 0.681 177.548 176.870 -0.005 0.000 1.014 200 L CA -1.112 53.713 54.840 -0.025 0.000 0.814 200 L CB 1.869 43.910 42.059 -0.029 0.000 1.257 200 L HN 0.195 nan 8.230 nan 0.000 0.424 201 R N 2.624 123.118 120.500 -0.011 0.000 2.255 201 R HA 0.409 4.749 4.340 -0.000 0.000 0.326 201 R C -0.833 175.472 176.300 0.010 0.000 0.986 201 R CA -0.868 55.247 56.100 0.025 0.000 0.847 201 R CB 1.099 31.454 30.300 0.091 0.000 1.111 201 R HN 0.488 nan 8.270 nan 0.000 0.452 202 L N 6.283 127.514 121.223 0.013 0.000 2.534 202 L HA 0.015 4.355 4.340 -0.000 0.000 0.271 202 L C 0.554 177.430 176.870 0.010 0.000 1.178 202 L CA 0.571 55.413 54.840 0.003 0.000 0.907 202 L CB 1.384 43.447 42.059 0.006 0.000 1.164 202 L HN 0.710 nan 8.230 nan 0.000 0.482 203 V N 0.973 120.888 119.914 0.002 0.000 3.605 203 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 203 V C 0.480 176.575 176.094 0.002 0.000 1.386 203 V CA 0.547 62.854 62.300 0.012 0.000 1.053 203 V CB 0.008 31.844 31.823 0.022 0.000 0.857 203 V HN 0.773 nan 8.190 nan 0.000 0.436 204 S N -0.068 115.625 115.700 -0.010 0.000 2.542 204 S HA 0.715 5.185 4.470 -0.000 0.000 0.276 204 S C -1.727 172.858 174.600 -0.025 0.000 1.148 204 S CA -0.501 57.691 58.200 -0.013 0.000 0.886 204 S CB 1.954 65.146 63.200 -0.014 0.000 1.109 204 S HN 0.613 nan 8.310 nan 0.000 0.458 205 L N 3.809 125.021 121.223 -0.018 0.000 2.438 205 L HA 0.679 5.019 4.340 -0.000 0.000 0.270 205 L C -1.222 175.644 176.870 -0.008 0.000 0.972 205 L CA -0.181 54.644 54.840 -0.024 0.000 0.831 205 L CB 1.770 43.818 42.059 -0.018 0.000 1.273 205 L HN 0.835 nan 8.230 nan 0.000 0.405 206 Q N 3.192 122.987 119.800 -0.008 0.000 2.451 206 Q HA 0.491 4.831 4.340 -0.000 0.000 0.281 206 Q C -1.415 174.610 176.000 0.042 0.000 1.099 206 Q CA -0.801 55.010 55.803 0.014 0.000 0.806 206 Q CB 2.703 31.446 28.738 0.008 0.000 1.419 206 Q HN 0.512 nan 8.270 nan 0.000 0.427 207 E N 1.312 121.551 120.200 0.065 0.000 3.037 207 E HA 0.274 4.624 4.350 -0.000 0.000 0.220 207 E C -2.550 174.092 176.600 0.069 0.000 1.142 207 E CA -1.804 54.664 56.400 0.113 0.000 0.888 207 E CB 0.911 30.683 29.700 0.119 0.000 1.329 207 E HN 0.252 nan 8.360 nan 0.000 0.409 208 P HA -0.099 nan 4.420 nan 0.000 0.262 208 P C -0.792 176.548 177.300 0.066 0.000 1.182 208 P CA 0.475 63.615 63.100 0.067 0.000 0.761 208 P CB 0.443 32.197 31.700 0.089 0.000 0.795 209 Q N 1.583 121.412 119.800 0.049 0.000 2.281 209 Q HA 0.161 4.501 4.340 -0.000 0.000 0.263 209 Q C -1.141 174.894 176.000 0.059 0.000 0.989 209 Q CA -0.625 55.209 55.803 0.051 0.000 0.852 209 Q CB 1.102 29.850 28.738 0.017 0.000 1.337 209 Q HN 0.535 nan 8.270 nan 0.000 0.418 210 H N 4.695 123.765 119.070 0.001 0.000 2.815 210 H HA 0.075 4.631 4.556 -0.000 0.000 0.350 210 H C -1.783 173.541 175.328 -0.006 0.000 1.080 210 H CA -0.785 55.260 56.048 -0.004 0.000 1.433 210 H CB 1.393 31.149 29.762 -0.011 0.000 1.432 210 H HN 0.544 nan 8.280 nan 0.000 0.592 211 P HA -0.163 nan 4.420 nan 0.000 0.217 211 P C 0.622 177.915 177.300 -0.011 0.000 1.148 211 P CA 1.478 64.463 63.100 -0.192 0.000 0.834 211 P CB 0.287 31.819 31.700 -0.280 0.000 0.783 212 Q N -1.705 118.214 119.800 0.199 0.000 2.280 212 Q HA 0.173 4.513 4.340 -0.000 0.000 0.201 212 Q C 0.496 176.588 176.000 0.153 0.000 0.890 212 Q CA 0.035 55.959 55.803 0.201 0.000 0.947 212 Q CB 0.084 28.954 28.738 0.219 0.000 1.081 212 Q HN 0.035 nan 8.270 nan 0.000 0.502 213 S N -1.023 114.773 115.700 0.161 0.000 2.585 213 S HA 0.603 5.072 4.470 -0.000 0.000 0.277 213 S C 0.687 175.316 174.600 0.048 0.000 1.241 213 S CA -0.054 58.196 58.200 0.082 0.000 1.041 213 S CB 1.275 64.526 63.200 0.086 0.000 0.987 213 S HN 0.309 nan 8.310 nan 0.000 0.512 214 A N 3.179 126.019 122.820 0.033 0.000 2.095 214 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 214 A C 0.599 178.198 177.584 0.025 0.000 1.162 214 A CA 0.636 52.689 52.037 0.026 0.000 0.753 214 A CB -0.256 18.760 19.000 0.027 0.000 0.840 214 A HN 1.129 nan 8.150 nan 0.000 0.468 215 V N -3.752 116.179 119.914 0.027 0.000 2.864 215 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 215 V C -3.309 172.777 176.094 -0.014 0.000 1.073 215 V CA -3.086 59.225 62.300 0.020 0.000 0.956 215 V CB 1.713 33.573 31.823 0.062 0.000 1.023 215 V HN 0.023 nan 8.190 nan 0.000 0.435 216 P HA 0.342 nan 4.420 nan 0.000 0.272 216 P C -0.368 176.935 177.300 0.005 0.000 1.223 216 P CA -0.024 63.018 63.100 -0.096 0.000 0.784 216 P CB 0.824 32.331 31.700 -0.321 0.000 0.923 217 Q N 0.181 120.024 119.800 0.072 0.000 2.354 217 Q HA 0.089 4.429 4.340 -0.000 0.000 0.203 217 Q C 0.597 176.729 176.000 0.221 0.000 0.933 217 Q CA 0.768 56.644 55.803 0.121 0.000 0.901 217 Q CB 0.077 28.878 28.738 0.105 0.000 1.007 217 Q HN 0.670 nan 8.270 nan 0.000 0.495 218 S N -1.706 114.144 115.700 0.249 0.000 2.672 218 S HA 0.607 5.077 4.470 -0.000 0.000 0.271 218 S C -1.784 172.987 174.600 0.286 0.000 1.171 218 S CA -1.118 57.265 58.200 0.306 0.000 0.817 218 S CB 0.736 64.123 63.200 0.312 0.000 1.150 218 S HN 0.041 nan 8.310 nan 0.000 0.478 219 L N 1.408 122.702 121.223 0.118 0.000 2.356 219 L HA 0.883 5.223 4.340 -0.000 0.000 0.277 219 L C -1.151 175.627 176.870 -0.154 0.000 0.996 219 L CA -0.536 54.298 54.840 -0.010 0.000 0.822 219 L CB 1.346 43.272 42.059 -0.221 0.000 1.256 219 L HN 0.935 nan 8.230 nan 0.000 0.413 223 A N 3.469 126.256 122.820 -0.056 0.000 2.393 223 A HA 0.917 5.237 4.320 -0.000 0.000 0.306 223 A C -0.728 176.807 177.584 -0.082 0.000 1.050 223 A CA -0.579 51.427 52.037 -0.052 0.000 0.724 223 A CB 1.587 20.562 19.000 -0.042 0.000 1.248 223 A HN 0.816 nan 8.150 nan 0.000 0.424 224 E N 0.634 120.764 120.200 -0.117 0.000 2.214 224 E HA 0.343 4.693 4.350 -0.000 0.000 0.274 224 E C -0.195 176.174 176.600 -0.385 0.000 0.977 224 E CA -0.870 55.379 56.400 -0.252 0.000 0.827 224 E CB 1.626 31.138 29.700 -0.313 0.000 1.130 224 E HN 0.607 nan 8.360 nan 0.000 0.394 225 R N 4.373 124.623 120.500 -0.417 0.000 2.402 225 R HA 0.037 4.377 4.340 -0.000 0.000 0.331 225 R C -0.521 175.452 176.300 -0.545 0.000 1.040 225 R CA 0.608 56.516 56.100 -0.320 0.000 0.980 225 R CB -0.544 29.656 30.300 -0.166 0.000 0.967 225 R HN 0.780 nan 8.270 nan 0.000 0.440 226 H N 0.000 119.072 119.070 0.004 0.000 2.539 226 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 226 H CA 0.000 56.050 56.048 0.003 0.000 1.023 226 H CB 0.000 29.764 29.762 0.003 0.000 1.292 226 H HN 0.000 nan 8.280 nan 0.000 0.496