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 3eye_1_A DATA FIRST_RESID 5 DATA SEQUENCE NILLTRIDNR LVHGQVGVTW TSTIGANLLV VVDDVVANDD IQQKLMGITA DATA SEQUENCE ETYGFGIRFF TIEKTINVIG KAAPHQKIFL ICRTPQTVRK LVEGGIDLKD DATA SEQUENCE VNVGNMHFSE GKKQISSKVY VDDQDLTDLR FIKQRGVNVF IQDVPGDQKE DATA SEQUENCE QIP 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.516 175.510 0.010 0.000 1.280 5 N CA 0.000 53.051 53.050 0.002 0.000 0.885 5 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 6 I N 2.510 123.092 120.570 0.019 0.000 2.322 6 I HA 0.160 4.334 4.170 0.007 0.000 0.292 6 I C 0.892 177.030 176.117 0.036 0.000 1.060 6 I CA -0.051 61.269 61.300 0.033 0.000 1.309 6 I CB 0.796 38.817 38.000 0.035 0.000 1.415 6 I HN 0.157 nan 8.210 nan 0.000 0.492 7 L N 6.436 127.683 121.223 0.039 0.000 2.209 7 L HA 0.183 4.528 4.340 0.007 0.000 0.207 7 L C 0.084 176.977 176.870 0.038 0.000 1.094 7 L CA 0.760 55.613 54.840 0.022 0.000 0.790 7 L CB 0.151 42.201 42.059 -0.015 0.000 0.932 7 L HN 0.484 nan 8.230 nan 0.000 0.447 8 L N -1.747 119.525 121.223 0.081 0.000 2.672 8 L HA 0.382 4.727 4.340 0.007 0.000 0.256 8 L C -1.297 175.698 176.870 0.208 0.000 0.946 8 L CA -0.047 54.861 54.840 0.112 0.000 0.889 8 L CB 2.216 44.289 42.059 0.023 0.000 1.441 8 L HN -0.282 nan 8.230 nan 0.000 0.418 9 T N 3.264 117.873 114.554 0.093 0.000 2.812 9 T HA 0.635 4.989 4.350 0.007 0.000 0.282 9 T C -0.902 173.746 174.700 -0.087 0.000 0.990 9 T CA -0.434 61.669 62.100 0.005 0.000 0.960 9 T CB 1.446 70.293 68.868 -0.035 0.000 0.948 9 T HN 0.621 nan 8.240 nan 0.000 0.438 10 R N 3.291 123.691 120.500 -0.166 0.000 2.494 10 R HA 0.628 4.973 4.340 0.007 0.000 0.305 10 R C -1.083 175.067 176.300 -0.249 0.000 0.959 10 R CA -0.724 55.211 56.100 -0.276 0.000 0.864 10 R CB 0.852 30.950 30.300 -0.338 0.000 1.159 10 R HN 0.585 nan 8.270 nan 0.000 0.446 11 I N 3.562 124.005 120.570 -0.212 0.000 2.342 11 I HA 0.239 4.413 4.170 0.007 0.000 0.291 11 I C -0.551 175.499 176.117 -0.113 0.000 1.010 11 I CA -0.045 61.169 61.300 -0.142 0.000 1.308 11 I CB 1.409 39.342 38.000 -0.113 0.000 1.400 11 I HN 0.540 nan 8.210 nan 0.000 0.488 12 D N 5.176 125.532 120.400 -0.074 0.000 2.738 12 D HA 0.125 4.769 4.640 0.007 0.000 0.218 12 D C 0.162 176.463 176.300 0.002 0.000 1.345 12 D CA -0.446 53.548 54.000 -0.010 0.000 0.943 12 D CB 1.075 41.891 40.800 0.027 0.000 1.514 12 D HN 0.511 nan 8.370 nan 0.000 0.585 13 N N 1.354 120.077 118.700 0.039 0.000 2.272 13 N HA -0.127 4.617 4.740 0.007 0.000 0.185 13 N C 1.072 176.582 175.510 0.000 0.000 1.014 13 N CA 0.717 53.795 53.050 0.047 0.000 0.870 13 N CB 0.305 38.883 38.487 0.151 0.000 0.975 13 N HN 0.215 nan 8.380 nan 0.000 0.433 14 R N 0.789 121.264 120.500 -0.042 0.000 2.320 14 R HA 0.189 4.533 4.340 0.007 0.000 0.211 14 R C 0.728 177.012 176.300 -0.026 0.000 0.931 14 R CA -0.082 55.945 56.100 -0.122 0.000 1.071 14 R CB 0.011 30.044 30.300 -0.446 0.000 1.025 14 R HN 0.154 nan 8.270 nan 0.000 0.495 15 L N -1.738 119.485 121.223 -0.001 0.000 5.712 15 L HA -0.483 3.862 4.340 0.007 0.000 0.053 15 L C 1.679 178.569 176.870 0.034 0.000 2.787 15 L CA 1.408 56.248 54.840 0.000 0.000 1.527 15 L CB -1.459 40.614 42.059 0.023 0.000 2.908 15 L HN -0.078 nan 8.230 nan 0.000 0.994 16 V N -0.985 118.970 119.914 0.068 0.000 2.332 16 V HA -0.278 3.847 4.120 0.007 0.000 0.248 16 V C 1.348 177.578 176.094 0.227 0.000 1.055 16 V CA 2.517 64.885 62.300 0.114 0.000 1.038 16 V CB -0.868 31.055 31.823 0.166 0.000 0.651 16 V HN 0.792 nan 8.190 nan 0.000 0.450 17 H N -0.950 118.173 119.070 0.088 0.000 2.826 17 H HA -0.185 4.376 4.556 0.007 0.000 0.306 17 H C 1.182 176.579 175.328 0.115 0.000 1.235 17 H CA 0.142 56.250 56.048 0.099 0.000 1.150 17 H CB -1.080 28.742 29.762 0.101 0.000 1.409 17 H HN 0.729 nan 8.280 nan 0.000 0.420 18 G N -0.192 108.765 108.800 0.261 0.000 2.622 18 G HA2 -0.473 3.491 3.960 0.007 0.000 0.307 18 G HA3 -0.473 3.491 3.960 0.007 0.000 0.307 18 G C 0.712 175.681 174.900 0.114 0.000 1.226 18 G CA 0.583 45.799 45.100 0.194 0.000 0.997 18 G HN 0.477 nan 8.290 nan 0.000 0.551 19 Q N -0.048 119.785 119.800 0.056 0.000 2.291 19 Q HA -0.009 4.335 4.340 0.007 0.000 0.206 19 Q C 3.047 179.017 176.000 -0.050 0.000 0.976 19 Q CA 1.617 57.401 55.803 -0.033 0.000 0.875 19 Q CB -0.355 28.370 28.738 -0.021 0.000 0.927 19 Q HN 0.511 nan 8.270 nan 0.000 0.450 20 V N 0.109 119.985 119.914 -0.064 0.000 2.323 20 V HA -0.147 3.978 4.120 0.007 0.000 0.244 20 V C 2.328 178.541 176.094 0.198 0.000 1.041 20 V CA 1.923 64.202 62.300 -0.035 0.000 1.025 20 V CB -1.068 30.546 31.823 -0.349 0.000 0.656 20 V HN 0.406 nan 8.190 nan 0.000 0.451 21 G N -0.347 108.567 108.800 0.190 0.000 2.432 21 G HA2 -0.187 3.777 3.960 0.007 0.000 0.219 21 G HA3 -0.187 3.777 3.960 0.007 0.000 0.219 21 G C 1.668 176.666 174.900 0.162 0.000 1.135 21 G CA 1.174 46.426 45.100 0.254 0.000 0.767 21 G HN 0.364 nan 8.290 nan 0.000 0.550 22 V N 0.316 120.262 119.914 0.054 0.000 2.295 22 V HA -0.167 3.957 4.120 0.007 0.000 0.246 22 V C 3.032 179.066 176.094 -0.100 0.000 1.049 22 V CA 2.367 64.618 62.300 -0.082 0.000 1.024 22 V CB -0.567 31.032 31.823 -0.374 0.000 0.648 22 V HN 0.466 nan 8.190 nan 0.000 0.447 23 T N -1.962 112.533 114.554 -0.098 0.000 2.857 23 T HA -0.193 4.162 4.350 0.007 0.000 0.266 23 T C 1.499 176.078 174.700 -0.203 0.000 1.048 23 T CA 1.501 63.498 62.100 -0.171 0.000 1.139 23 T CB -0.282 68.448 68.868 -0.230 0.000 0.874 23 T HN 0.583 nan 8.240 nan 0.000 0.455 24 W N 1.285 122.512 121.300 -0.122 0.000 2.355 24 W HA -0.064 4.602 4.660 0.009 0.000 0.309 24 W C 2.813 179.097 176.519 -0.392 0.000 1.206 24 W CA 1.343 58.554 57.345 -0.223 0.000 1.284 24 W CB -0.736 28.646 29.460 -0.130 0.000 1.145 24 W HN 0.168 nan 8.180 nan 0.000 0.502 25 T N -1.032 113.470 114.554 -0.086 0.000 2.788 25 T HA -0.232 4.122 4.350 0.007 0.000 0.268 25 T C 1.892 176.483 174.700 -0.182 0.000 1.044 25 T CA 1.741 63.700 62.100 -0.236 0.000 1.139 25 T CB -0.610 68.008 68.868 -0.416 0.000 0.867 25 T HN 0.100 nan 8.240 nan 0.000 0.454 26 S N 0.233 115.855 115.700 -0.130 0.000 2.371 26 S HA -0.105 4.369 4.470 0.007 0.000 0.224 26 S C 2.253 176.791 174.600 -0.103 0.000 1.029 26 S CA 1.572 59.722 58.200 -0.083 0.000 0.978 26 S CB -0.656 62.508 63.200 -0.060 0.000 0.833 26 S HN 0.502 nan 8.310 nan 0.000 0.466 27 T N 3.217 117.683 114.554 -0.147 0.000 2.746 27 T HA -0.030 4.325 4.350 0.007 0.000 0.267 27 T C 1.722 176.350 174.700 -0.121 0.000 1.039 27 T CA 1.610 63.615 62.100 -0.158 0.000 1.142 27 T CB -0.461 68.252 68.868 -0.257 0.000 0.866 27 T HN 0.738 nan 8.240 nan 0.000 0.444 28 I N -1.118 119.373 120.570 -0.132 0.000 3.419 28 I HA 0.391 4.566 4.170 0.007 0.000 0.286 28 I C 1.409 177.470 176.117 -0.093 0.000 1.268 28 I CA 0.417 61.650 61.300 -0.110 0.000 1.414 28 I CB -0.606 37.300 38.000 -0.156 0.000 1.074 28 I HN 0.325 nan 8.210 nan 0.000 0.457 29 G N 2.058 110.803 108.800 -0.092 0.000 2.225 29 G HA2 -0.178 3.786 3.960 0.007 0.000 0.264 29 G HA3 -0.178 3.786 3.960 0.007 0.000 0.264 29 G C 0.273 175.146 174.900 -0.044 0.000 1.060 29 G CA 0.126 45.195 45.100 -0.053 0.000 0.833 29 G HN 0.948 nan 8.290 nan 0.000 0.498 30 A N -0.206 122.567 122.820 -0.078 0.000 2.322 30 A HA 0.677 5.001 4.320 0.007 0.000 0.269 30 A C 1.082 178.661 177.584 -0.010 0.000 1.094 30 A CA 0.452 52.461 52.037 -0.047 0.000 0.807 30 A CB 0.428 19.393 19.000 -0.058 0.000 1.047 30 A HN 1.207 nan 8.150 nan 0.000 0.487 31 N N 0.007 118.726 118.700 0.033 0.000 2.159 31 N HA 0.256 5.000 4.740 0.007 0.000 0.217 31 N C -0.839 174.744 175.510 0.123 0.000 1.223 31 N CA -0.039 53.069 53.050 0.097 0.000 0.896 31 N CB 0.483 39.033 38.487 0.104 0.000 1.064 31 N HN 0.381 nan 8.380 nan 0.000 0.518 32 L N 0.594 121.858 121.223 0.069 0.000 2.528 32 L HA 0.521 4.866 4.340 0.007 0.000 0.267 32 L C -1.841 175.034 176.870 0.009 0.000 0.961 32 L CA -0.695 54.177 54.840 0.054 0.000 0.866 32 L CB 1.775 43.837 42.059 0.004 0.000 1.248 32 L HN 0.126 nan 8.230 nan 0.000 0.404 33 L N 5.770 126.994 121.223 0.002 0.000 2.257 33 L HA 0.644 4.989 4.340 0.007 0.000 0.290 33 L C -0.943 175.783 176.870 -0.240 0.000 1.044 33 L CA -0.579 54.198 54.840 -0.105 0.000 0.810 33 L CB 1.402 43.407 42.059 -0.090 0.000 1.193 33 L HN 0.466 nan 8.230 nan 0.000 0.425 34 V N 6.111 125.857 119.914 -0.279 0.000 2.333 34 V HA 0.217 4.342 4.120 0.007 0.000 0.274 34 V C 0.041 175.924 176.094 -0.350 0.000 1.028 34 V CA -0.620 61.452 62.300 -0.380 0.000 0.851 34 V CB 1.462 33.110 31.823 -0.292 0.000 1.000 34 V HN 0.435 nan 8.190 nan 0.000 0.456 35 V N 6.417 126.087 119.914 -0.406 0.000 2.372 35 V HA 0.204 4.328 4.120 0.007 0.000 0.261 35 V C 0.208 176.238 176.094 -0.105 0.000 1.055 35 V CA -0.322 61.834 62.300 -0.241 0.000 0.930 35 V CB 1.328 33.039 31.823 -0.186 0.000 1.031 35 V HN 0.614 nan 8.190 nan 0.000 0.479 36 V N 4.909 124.782 119.914 -0.068 0.000 2.320 36 V HA 0.483 4.607 4.120 0.007 0.000 0.265 36 V C -0.313 175.794 176.094 0.022 0.000 1.048 36 V CA -0.066 62.241 62.300 0.012 0.000 0.865 36 V CB 0.857 32.681 31.823 0.001 0.000 1.043 36 V HN 1.034 nan 8.190 nan 0.000 0.474 37 D N 2.364 122.802 120.400 0.063 0.000 2.726 37 D HA 0.266 4.910 4.640 0.007 0.000 0.203 37 D C 0.200 176.541 176.300 0.068 0.000 1.297 37 D CA -0.395 53.636 54.000 0.052 0.000 0.863 37 D CB 1.773 42.602 40.800 0.049 0.000 1.669 37 D HN 0.306 nan 8.370 nan 0.000 0.561 38 D N 1.778 122.204 120.400 0.044 0.000 2.117 38 D HA -0.081 4.563 4.640 0.007 0.000 0.198 38 D C 2.119 178.439 176.300 0.032 0.000 0.982 38 D CA 0.780 54.805 54.000 0.040 0.000 0.828 38 D CB 0.174 40.986 40.800 0.022 0.000 0.967 38 D HN 0.261 nan 8.370 nan 0.000 0.464 39 V N 0.560 120.486 119.914 0.020 0.000 2.255 39 V HA -0.212 3.912 4.120 0.007 0.000 0.247 39 V C 2.573 178.670 176.094 0.006 0.000 1.051 39 V CA 1.199 63.503 62.300 0.007 0.000 1.018 39 V CB -0.443 31.379 31.823 -0.002 0.000 0.641 39 V HN 0.073 nan 8.190 nan 0.000 0.445 40 V N 0.087 120.012 119.914 0.019 0.000 2.427 40 V HA -0.179 3.945 4.120 0.007 0.000 0.248 40 V C 2.622 178.720 176.094 0.008 0.000 1.051 40 V CA 1.763 64.064 62.300 0.002 0.000 1.048 40 V CB -0.992 30.857 31.823 0.043 0.000 0.666 40 V HN 0.554 nan 8.190 nan 0.000 0.456 41 A N 0.216 123.084 122.820 0.080 0.000 1.969 41 A HA -0.158 4.166 4.320 0.007 0.000 0.218 41 A C 1.931 179.554 177.584 0.066 0.000 1.169 41 A CA 1.745 53.857 52.037 0.125 0.000 0.635 41 A CB -0.444 18.662 19.000 0.176 0.000 0.810 41 A HN 0.568 nan 8.150 nan 0.000 0.445 42 N N -0.309 118.412 118.700 0.035 0.000 2.353 42 N HA 0.033 4.778 4.740 0.007 0.000 0.185 42 N C -0.660 174.848 175.510 -0.004 0.000 1.098 42 N CA 0.490 53.550 53.050 0.017 0.000 0.872 42 N CB 0.326 38.822 38.487 0.014 0.000 0.970 42 N HN 0.408 nan 8.380 nan 0.000 0.467 43 D N 0.262 120.650 120.400 -0.021 0.000 2.378 43 D HA 0.081 4.726 4.640 0.007 0.000 0.265 43 D C 0.018 176.276 176.300 -0.071 0.000 1.229 43 D CA -0.492 53.485 54.000 -0.038 0.000 0.914 43 D CB 0.475 41.253 40.800 -0.035 0.000 1.140 43 D HN 0.005 nan 8.370 nan 0.000 0.516 44 D N 1.842 122.200 120.400 -0.071 0.000 2.310 44 D HA -0.154 4.491 4.640 0.007 0.000 0.212 44 D C 1.836 178.047 176.300 -0.147 0.000 0.965 44 D CA 0.001 53.928 54.000 -0.122 0.000 0.879 44 D CB -0.068 40.680 40.800 -0.086 0.000 0.921 44 D HN 0.386 nan 8.370 nan 0.000 0.510 45 I N 0.495 121.005 120.570 -0.100 0.000 2.567 45 I HA -0.207 3.968 4.170 0.007 0.000 0.257 45 I C 1.718 177.765 176.117 -0.117 0.000 1.184 45 I CA 1.280 62.524 61.300 -0.093 0.000 1.451 45 I CB -0.379 37.585 38.000 -0.060 0.000 1.089 45 I HN 0.012 nan 8.210 nan 0.000 0.441 46 Q N -0.411 119.311 119.800 -0.130 0.000 2.515 46 Q HA -0.141 4.204 4.340 0.007 0.000 0.212 46 Q C 1.633 177.510 176.000 -0.206 0.000 0.970 46 Q CA 0.604 56.331 55.803 -0.127 0.000 0.941 46 Q CB -0.044 28.638 28.738 -0.094 0.000 0.998 46 Q HN 0.672 nan 8.270 nan 0.000 0.518 47 Q N -0.007 119.586 119.800 -0.346 0.000 2.408 47 Q HA -0.003 4.341 4.340 0.007 0.000 0.205 47 Q C 1.689 177.491 176.000 -0.330 0.000 0.919 47 Q CA 0.252 55.658 55.803 -0.661 0.000 0.932 47 Q CB 0.229 28.240 28.738 -1.211 0.000 1.058 47 Q HN 0.167 nan 8.270 nan 0.000 0.517 48 K N 0.738 121.034 120.400 -0.173 0.000 2.026 48 K HA -0.168 4.157 4.320 0.007 0.000 0.208 48 K C 1.642 178.233 176.600 -0.014 0.000 1.048 48 K CA 0.906 57.146 56.287 -0.078 0.000 0.929 48 K CB 0.140 32.605 32.500 -0.057 0.000 0.713 48 K HN 0.091 nan 8.250 nan 0.000 0.439 49 L N 1.121 122.343 121.223 -0.003 0.000 2.017 49 L HA -0.107 4.237 4.340 0.007 0.000 0.208 49 L C 2.358 179.281 176.870 0.088 0.000 1.073 49 L CA 1.686 56.549 54.840 0.039 0.000 0.745 49 L CB -0.623 41.459 42.059 0.039 0.000 0.894 49 L HN 0.288 nan 8.230 nan 0.000 0.432 50 M N -1.453 118.224 119.600 0.128 0.000 2.213 50 M HA -0.116 4.369 4.480 0.007 0.000 0.263 50 M C 2.184 178.632 176.300 0.246 0.000 1.062 50 M CA 1.603 57.040 55.300 0.228 0.000 1.105 50 M CB -0.924 31.885 32.600 0.348 0.000 1.385 50 M HN 0.376 nan 8.290 nan 0.000 0.417 51 G N 0.625 109.570 108.800 0.241 0.000 2.422 51 G HA2 -0.170 3.795 3.960 0.007 0.000 0.218 51 G HA3 -0.170 3.795 3.960 0.007 0.000 0.218 51 G C 1.479 176.416 174.900 0.062 0.000 1.146 51 G CA 0.635 45.847 45.100 0.187 0.000 0.769 51 G HN 0.398 nan 8.290 nan 0.000 0.547 52 I N 0.829 121.429 120.570 0.051 0.000 2.315 52 I HA -0.148 4.027 4.170 0.007 0.000 0.248 52 I C 2.957 179.081 176.117 0.013 0.000 1.117 52 I CA 1.313 62.623 61.300 0.016 0.000 1.404 52 I CB -0.295 37.720 38.000 0.024 0.000 1.071 52 I HN 0.094 nan 8.210 nan 0.000 0.419 53 T N 0.735 115.331 114.554 0.071 0.000 2.708 53 T HA -0.173 4.182 4.350 0.007 0.000 0.266 53 T C 2.080 176.747 174.700 -0.054 0.000 1.037 53 T CA 1.478 63.661 62.100 0.140 0.000 1.146 53 T CB -0.342 68.665 68.868 0.230 0.000 0.865 53 T HN 0.473 nan 8.240 nan 0.000 0.435 54 A N 1.437 124.094 122.820 -0.272 0.000 1.908 54 A HA -0.156 4.168 4.320 0.007 0.000 0.218 54 A C 2.208 179.443 177.584 -0.582 0.000 1.181 54 A CA 2.120 53.612 52.037 -0.908 0.000 0.627 54 A CB -0.659 18.069 19.000 -0.454 0.000 0.818 54 A HN 0.507 nan 8.150 nan 0.000 0.445 55 E N -0.338 119.707 120.200 -0.259 0.000 2.077 55 E HA -0.124 4.230 4.350 0.007 0.000 0.193 55 E C 1.991 178.480 176.600 -0.184 0.000 0.989 55 E CA 2.073 58.372 56.400 -0.168 0.000 0.800 55 E CB -0.595 29.050 29.700 -0.091 0.000 0.746 55 E HN 0.501 nan 8.360 nan 0.000 0.452 56 T N -0.693 113.743 114.554 -0.197 0.000 2.746 56 T HA -0.146 4.209 4.350 0.007 0.000 0.267 56 T C 1.062 175.488 174.700 -0.458 0.000 1.039 56 T CA 1.645 63.555 62.100 -0.317 0.000 1.142 56 T CB -0.388 68.273 68.868 -0.346 0.000 0.866 56 T HN 0.288 nan 8.240 nan 0.000 0.444 57 Y N 0.165 120.385 120.300 -0.134 0.000 2.462 57 Y HA 0.391 4.946 4.550 0.008 0.000 0.261 57 Y C 1.770 177.667 175.900 -0.005 0.000 1.146 57 Y CA -0.094 57.992 58.100 -0.023 0.000 1.283 57 Y CB 0.391 38.934 38.460 0.140 0.000 1.090 57 Y HN 0.322 nan 8.280 nan 0.000 0.526 58 G N 0.895 109.662 108.800 -0.054 0.000 2.171 58 G HA2 -0.286 3.678 3.960 0.007 0.000 0.238 58 G HA3 -0.286 3.678 3.960 0.007 0.000 0.238 58 G C -0.213 174.747 174.900 0.099 0.000 1.039 58 G CA 0.152 45.252 45.100 0.000 0.000 0.759 58 G HN 0.381 nan 8.290 nan 0.000 0.501 59 F N -0.633 119.377 119.950 0.099 0.000 2.556 59 F HA 0.862 5.394 4.527 0.008 0.000 0.327 59 F C 0.699 176.529 175.800 0.051 0.000 1.059 59 F CA -1.372 56.674 58.000 0.076 0.000 0.953 59 F CB 0.901 39.953 39.000 0.086 0.000 1.227 59 F HN 0.278 nan 8.300 nan 0.000 0.478 60 G N 1.192 110.161 108.800 0.281 0.000 2.539 60 G HA2 0.506 4.471 3.960 0.007 0.000 0.258 60 G HA3 0.506 4.471 3.960 0.007 0.000 0.258 60 G C -1.482 173.521 174.900 0.170 0.000 1.202 60 G CA -0.651 44.536 45.100 0.146 0.000 0.851 60 G HN 0.945 nan 8.290 nan 0.000 0.556 61 I N -0.035 120.544 120.570 0.015 0.000 2.722 61 I HA 0.593 4.767 4.170 0.007 0.000 0.295 61 I C -1.055 174.878 176.117 -0.306 0.000 1.161 61 I CA -1.126 60.086 61.300 -0.147 0.000 1.032 61 I CB 1.935 39.844 38.000 -0.151 0.000 1.244 61 I HN 0.390 nan 8.210 nan 0.000 0.421 62 R N 5.588 125.740 120.500 -0.580 0.000 2.771 62 R HA 0.513 4.857 4.340 0.007 0.000 0.274 62 R C -1.925 173.808 176.300 -0.946 0.000 0.987 62 R CA -0.688 54.991 56.100 -0.702 0.000 0.908 62 R CB 1.831 31.500 30.300 -1.051 0.000 1.213 62 R HN 0.438 nan 8.270 nan 0.000 0.468 63 F N 2.151 121.921 119.950 -0.300 0.000 2.513 63 F HA 0.459 4.990 4.527 0.007 0.000 0.358 63 F C -0.556 175.322 175.800 0.130 0.000 1.118 63 F CA -0.601 57.339 58.000 -0.101 0.000 1.037 63 F CB 0.908 39.901 39.000 -0.011 0.000 1.276 63 F HN 0.179 nan 8.300 nan 0.000 0.446 64 F N 0.537 120.547 119.950 0.100 0.000 2.522 64 F HA 0.519 5.050 4.527 0.007 0.000 0.324 64 F C 0.719 176.546 175.800 0.045 0.000 1.077 64 F CA -1.964 56.071 58.000 0.058 0.000 0.944 64 F CB 1.755 40.766 39.000 0.017 0.000 1.175 64 F HN 0.338 nan 8.300 nan 0.000 0.468 65 T N -0.746 113.938 114.554 0.215 0.000 2.748 65 T HA 0.309 4.663 4.350 0.007 0.000 0.304 65 T C 1.601 176.356 174.700 0.092 0.000 1.041 65 T CA -0.423 61.743 62.100 0.110 0.000 1.033 65 T CB 0.588 69.486 68.868 0.050 0.000 0.995 65 T HN 0.474 nan 8.240 nan 0.000 0.536 66 I N 0.243 120.845 120.570 0.054 0.000 2.179 66 I HA -0.133 4.041 4.170 0.007 0.000 0.242 66 I C 2.961 179.090 176.117 0.019 0.000 1.088 66 I CA 1.654 62.976 61.300 0.037 0.000 1.357 66 I CB -0.459 37.552 38.000 0.017 0.000 1.051 66 I HN 0.872 nan 8.210 nan 0.000 0.409 67 E N 1.420 121.622 120.200 0.004 0.000 2.058 67 E HA -0.316 4.039 4.350 0.007 0.000 0.194 67 E C 2.215 178.791 176.600 -0.040 0.000 0.997 67 E CA 1.642 58.033 56.400 -0.016 0.000 0.801 67 E CB 0.023 29.712 29.700 -0.019 0.000 0.746 67 E HN 0.329 nan 8.360 nan 0.000 0.450 68 K N -0.332 120.029 120.400 -0.065 0.000 2.057 68 K HA -0.108 4.217 4.320 0.007 0.000 0.206 68 K C 2.076 178.576 176.600 -0.166 0.000 1.050 68 K CA 1.816 57.999 56.287 -0.173 0.000 0.935 68 K CB -0.067 32.243 32.500 -0.318 0.000 0.715 68 K HN 0.048 nan 8.250 nan 0.000 0.439 69 T N 1.446 115.985 114.554 -0.025 0.000 2.720 69 T HA -0.127 4.227 4.350 0.007 0.000 0.268 69 T C 1.791 176.510 174.700 0.031 0.000 1.037 69 T CA 1.580 63.731 62.100 0.084 0.000 1.144 69 T CB -0.180 68.778 68.868 0.150 0.000 0.864 69 T HN 0.192 nan 8.240 nan 0.000 0.444 70 I N 1.484 122.060 120.570 0.010 0.000 2.286 70 I HA -0.175 4.000 4.170 0.007 0.000 0.248 70 I C 2.321 178.432 176.117 -0.010 0.000 1.115 70 I CA 0.940 62.243 61.300 0.006 0.000 1.392 70 I CB -0.297 37.706 38.000 0.003 0.000 1.065 70 I HN 0.156 nan 8.210 nan 0.000 0.418 71 N N 0.070 118.749 118.700 -0.035 0.000 2.270 71 N HA -0.088 4.656 4.740 0.007 0.000 0.181 71 N C 1.597 177.078 175.510 -0.048 0.000 1.016 71 N CA 1.664 54.687 53.050 -0.046 0.000 0.870 71 N CB 0.091 38.537 38.487 -0.069 0.000 0.979 71 N HN 0.418 nan 8.380 nan 0.000 0.431 72 V N -2.647 117.230 119.914 -0.062 0.000 3.604 72 V HA 0.292 4.417 4.120 0.007 0.000 0.277 72 V C 1.717 177.819 176.094 0.013 0.000 1.399 72 V CA -0.096 62.175 62.300 -0.049 0.000 1.034 72 V CB -0.144 31.603 31.823 -0.126 0.000 0.824 72 V HN -0.116 nan 8.190 nan 0.000 0.439 73 I N 3.323 123.916 120.570 0.038 0.000 2.454 73 I HA 0.064 4.238 4.170 0.007 0.000 0.254 73 I C 2.271 178.413 176.117 0.043 0.000 1.156 73 I CA 1.895 63.238 61.300 0.072 0.000 1.433 73 I CB -0.626 37.420 38.000 0.078 0.000 1.082 73 I HN 0.365 nan 8.210 nan 0.000 0.432 74 G N -0.401 108.415 108.800 0.026 0.000 2.559 74 G HA2 -0.200 3.764 3.960 0.007 0.000 0.216 74 G HA3 -0.200 3.764 3.960 0.007 0.000 0.216 74 G C 1.612 176.523 174.900 0.018 0.000 1.126 74 G CA 0.275 45.386 45.100 0.019 0.000 0.778 74 G HN 0.375 nan 8.290 nan 0.000 0.543 75 K N 0.437 120.849 120.400 0.020 0.000 2.444 75 K HA 0.336 4.661 4.320 0.007 0.000 0.193 75 K C 1.155 177.769 176.600 0.024 0.000 1.024 75 K CA -0.076 56.224 56.287 0.021 0.000 1.077 75 K CB 0.452 32.964 32.500 0.020 0.000 0.833 75 K HN 0.241 nan 8.250 nan 0.000 0.517 76 A N 1.846 124.678 122.820 0.020 0.000 2.546 76 A HA 0.319 4.643 4.320 0.007 0.000 0.243 76 A C 0.351 177.924 177.584 -0.019 0.000 1.063 76 A CA -0.084 51.952 52.037 -0.001 0.000 0.757 76 A CB 0.037 19.033 19.000 -0.006 0.000 0.991 76 A HN 0.321 nan 8.150 nan 0.000 0.503 77 A N 4.426 127.216 122.820 -0.049 0.000 2.351 77 A HA 0.570 4.895 4.320 0.007 0.000 0.257 77 A C -1.192 176.356 177.584 -0.061 0.000 1.087 77 A CA -1.265 50.761 52.037 -0.018 0.000 0.798 77 A CB -0.160 18.884 19.000 0.073 0.000 1.033 77 A HN 0.601 nan 8.150 nan 0.000 0.488 78 P HA -0.219 nan 4.420 nan 0.000 0.217 78 P C 1.049 178.367 177.300 0.030 0.000 1.148 78 P CA 1.932 65.053 63.100 0.035 0.000 0.828 78 P CB -0.135 31.607 31.700 0.070 0.000 0.783 79 H N -1.589 117.497 119.070 0.026 0.000 2.547 79 H HA 0.113 4.673 4.556 0.008 0.000 0.272 79 H C 0.277 175.624 175.328 0.032 0.000 0.989 79 H CA 0.243 56.307 56.048 0.027 0.000 1.214 79 H CB -0.538 29.241 29.762 0.027 0.000 1.389 79 H HN 0.199 nan 8.280 nan 0.000 0.577 80 Q N 1.942 121.450 119.800 -0.487 0.000 2.307 80 Q HA 0.193 4.537 4.340 0.007 0.000 0.259 80 Q C -0.515 175.419 176.000 -0.111 0.000 0.998 80 Q CA -0.324 55.292 55.803 -0.311 0.000 0.923 80 Q CB 1.049 29.594 28.738 -0.321 0.000 1.196 80 Q HN 0.073 nan 8.270 nan 0.000 0.416 81 K N 3.833 124.206 120.400 -0.046 0.000 2.389 81 K HA 0.431 4.755 4.320 0.007 0.000 0.261 81 K C -0.620 175.981 176.600 0.003 0.000 1.014 81 K CA -0.251 56.029 56.287 -0.012 0.000 0.920 81 K CB 0.903 33.404 32.500 0.002 0.000 1.149 81 K HN 0.561 nan 8.250 nan 0.000 0.444 82 I N 2.862 123.439 120.570 0.012 0.000 2.359 82 I HA 0.283 4.458 4.170 0.007 0.000 0.294 82 I C -0.346 175.835 176.117 0.108 0.000 0.987 82 I CA -0.950 60.371 61.300 0.034 0.000 1.225 82 I CB 0.815 38.822 38.000 0.012 0.000 1.366 82 I HN 0.290 nan 8.210 nan 0.000 0.466 83 F N 7.678 127.572 119.950 -0.093 0.000 2.375 83 F HA 0.495 5.027 4.527 0.007 0.000 0.361 83 F C -0.761 174.967 175.800 -0.120 0.000 1.117 83 F CA -1.372 56.564 58.000 -0.106 0.000 1.037 83 F CB 0.677 39.594 39.000 -0.138 0.000 1.192 83 F HN 0.162 nan 8.300 nan 0.000 0.452 84 L N 7.173 128.373 121.223 -0.037 0.000 2.290 84 L HA 0.413 4.757 4.340 0.007 0.000 0.284 84 L C -0.208 176.396 176.870 -0.443 0.000 1.078 84 L CA -0.272 54.441 54.840 -0.213 0.000 0.815 84 L CB 1.055 43.060 42.059 -0.089 0.000 1.162 84 L HN 0.437 nan 8.230 nan 0.000 0.435 85 I N 2.598 122.897 120.570 -0.451 0.000 2.436 85 I HA 0.374 4.548 4.170 0.007 0.000 0.289 85 I C -0.679 175.300 176.117 -0.231 0.000 1.010 85 I CA -0.333 60.704 61.300 -0.438 0.000 1.098 85 I CB 2.092 39.787 38.000 -0.509 0.000 1.266 85 I HN 0.620 nan 8.210 nan 0.000 0.434 86 C N 4.863 124.056 119.300 -0.179 0.000 2.634 86 C HA 0.383 4.847 4.460 0.007 0.000 0.313 86 C C 1.700 176.642 174.990 -0.081 0.000 1.198 86 C CA -0.675 58.281 59.018 -0.103 0.000 1.605 86 C CB 2.325 30.013 27.740 -0.087 0.000 2.196 86 C HN 0.879 nan 8.230 nan 0.000 0.486 87 R N 0.607 121.078 120.500 -0.048 0.000 2.090 87 R HA -0.001 4.344 4.340 0.007 0.000 0.228 87 R C 0.655 176.938 176.300 -0.028 0.000 1.110 87 R CA 1.689 57.770 56.100 -0.031 0.000 0.973 87 R CB 0.151 30.441 30.300 -0.017 0.000 0.869 87 R HN 0.948 nan 8.270 nan 0.000 0.440 88 T N -4.696 109.838 114.554 -0.033 0.000 2.843 88 T HA 0.325 4.679 4.350 0.007 0.000 0.302 88 T C -2.531 172.149 174.700 -0.033 0.000 1.232 88 T CA -1.649 60.435 62.100 -0.028 0.000 1.009 88 T CB 2.223 71.078 68.868 -0.022 0.000 1.254 88 T HN -0.225 nan 8.240 nan 0.000 0.504 89 P HA 0.017 nan 4.420 nan 0.000 0.223 89 P C 1.263 178.549 177.300 -0.022 0.000 1.151 89 P CA 0.848 63.934 63.100 -0.023 0.000 0.787 89 P CB 0.083 31.774 31.700 -0.014 0.000 0.788 90 Q N -0.677 119.105 119.800 -0.030 0.000 2.096 90 Q HA -0.110 4.234 4.340 0.007 0.000 0.204 90 Q C 2.197 178.176 176.000 -0.036 0.000 0.982 90 Q CA 2.125 57.904 55.803 -0.041 0.000 0.850 90 Q CB -1.639 27.074 28.738 -0.041 0.000 0.901 90 Q HN 0.201 nan 8.270 nan 0.000 0.422 91 T N -0.153 114.384 114.554 -0.028 0.000 2.746 91 T HA -0.105 4.249 4.350 0.007 0.000 0.267 91 T C 1.873 176.565 174.700 -0.014 0.000 1.039 91 T CA 1.323 63.410 62.100 -0.021 0.000 1.142 91 T CB -0.290 68.566 68.868 -0.021 0.000 0.866 91 T HN 0.046 nan 8.240 nan 0.000 0.444 92 V N 1.594 121.499 119.914 -0.015 0.000 2.343 92 V HA -0.169 3.955 4.120 0.007 0.000 0.247 92 V C 2.571 178.683 176.094 0.032 0.000 1.051 92 V CA 1.842 64.142 62.300 0.000 0.000 1.036 92 V CB -0.636 31.181 31.823 -0.009 0.000 0.654 92 V HN 0.382 nan 8.190 nan 0.000 0.451 93 R N 0.438 120.954 120.500 0.026 0.000 2.096 93 R HA -0.191 4.154 4.340 0.007 0.000 0.235 93 R C 2.312 178.619 176.300 0.012 0.000 1.127 93 R CA 1.705 57.830 56.100 0.040 0.000 0.968 93 R CB -0.192 30.060 30.300 -0.079 0.000 0.861 93 R HN 0.462 nan 8.270 nan 0.000 0.440 94 K N 0.287 120.676 120.400 -0.017 0.000 2.097 94 K HA -0.090 4.235 4.320 0.007 0.000 0.205 94 K C 2.113 178.723 176.600 0.018 0.000 1.050 94 K CA 1.364 57.642 56.287 -0.015 0.000 0.938 94 K CB -0.093 32.394 32.500 -0.022 0.000 0.718 94 K HN 0.223 nan 8.250 nan 0.000 0.442 95 L N 0.519 121.758 121.223 0.026 0.000 2.046 95 L HA -0.189 4.156 4.340 0.007 0.000 0.208 95 L C 2.335 179.238 176.870 0.054 0.000 1.077 95 L CA 0.934 55.794 54.840 0.034 0.000 0.747 95 L CB -0.490 41.586 42.059 0.027 0.000 0.896 95 L HN -0.002 nan 8.230 nan 0.000 0.432 96 V N -0.114 119.851 119.914 0.085 0.000 2.307 96 V HA -0.262 3.862 4.120 0.007 0.000 0.245 96 V C 2.324 178.502 176.094 0.139 0.000 1.045 96 V CA 1.773 64.144 62.300 0.119 0.000 1.024 96 V CB -0.465 31.466 31.823 0.179 0.000 0.651 96 V HN 0.445 nan 8.190 nan 0.000 0.449 97 E N 0.338 120.636 120.200 0.164 0.000 2.160 97 E HA -0.156 4.198 4.350 0.007 0.000 0.195 97 E C 2.108 178.752 176.600 0.073 0.000 0.991 97 E CA 1.152 57.634 56.400 0.136 0.000 0.810 97 E CB -0.382 29.356 29.700 0.063 0.000 0.742 97 E HN 0.641 nan 8.360 nan 0.000 0.466 98 G N -0.496 108.335 108.800 0.051 0.000 2.920 98 G HA2 0.142 4.106 3.960 0.007 0.000 0.208 98 G HA3 0.142 4.106 3.960 0.007 0.000 0.208 98 G C 0.966 175.885 174.900 0.031 0.000 1.159 98 G CA 0.233 45.352 45.100 0.032 0.000 0.784 98 G HN 0.390 nan 8.290 nan 0.000 0.535 99 G N -0.275 108.550 108.800 0.041 0.000 2.141 99 G HA2 -0.236 3.729 3.960 0.007 0.000 0.231 99 G HA3 -0.236 3.729 3.960 0.007 0.000 0.231 99 G C 0.204 175.120 174.900 0.027 0.000 0.984 99 G CA -0.123 44.996 45.100 0.032 0.000 0.660 99 G HN 0.256 nan 8.290 nan 0.000 0.525 100 I N 1.422 122.010 120.570 0.031 0.000 2.441 100 I HA 0.267 4.441 4.170 0.007 0.000 0.287 100 I C 0.205 176.338 176.117 0.025 0.000 1.049 100 I CA -1.156 60.160 61.300 0.027 0.000 1.381 100 I CB 1.181 39.199 38.000 0.030 0.000 1.409 100 I HN 0.086 nan 8.210 nan 0.000 0.523 101 D N 7.655 128.067 120.400 0.020 0.000 2.453 101 D HA 0.289 4.934 4.640 0.007 0.000 0.223 101 D C -0.454 175.857 176.300 0.019 0.000 1.183 101 D CA -0.151 53.859 54.000 0.016 0.000 0.933 101 D CB 0.051 40.858 40.800 0.013 0.000 1.038 101 D HN 0.304 nan 8.370 nan 0.000 0.513 102 L N 3.799 125.034 121.223 0.020 0.000 2.307 102 L HA 0.326 4.671 4.340 0.007 0.000 0.282 102 L C 1.365 178.249 176.870 0.024 0.000 1.051 102 L CA -0.784 54.070 54.840 0.023 0.000 0.804 102 L CB 1.436 43.508 42.059 0.021 0.000 1.197 102 L HN 0.072 nan 8.230 nan 0.000 0.431 103 K N 0.521 120.941 120.400 0.034 0.000 2.214 103 K HA 0.222 4.546 4.320 0.007 0.000 0.201 103 K C -0.149 176.490 176.600 0.065 0.000 1.049 103 K CA 0.739 57.050 56.287 0.040 0.000 0.978 103 K CB 0.334 32.857 32.500 0.038 0.000 0.842 103 K HN 0.523 nan 8.250 nan 0.000 0.474 104 D N 0.260 120.710 120.400 0.084 0.000 2.896 104 D HA 0.269 4.913 4.640 0.007 0.000 0.241 104 D C -1.061 175.279 176.300 0.066 0.000 1.188 104 D CA -0.432 53.658 54.000 0.150 0.000 0.879 104 D CB 3.058 44.009 40.800 0.251 0.000 1.553 104 D HN -0.337 nan 8.370 nan 0.000 0.515 105 V N 2.753 122.660 119.914 -0.011 0.000 2.443 105 V HA 0.237 4.362 4.120 0.007 0.000 0.293 105 V C 0.103 175.891 176.094 -0.511 0.000 1.021 105 V CA -0.886 61.307 62.300 -0.177 0.000 0.848 105 V CB 1.835 33.592 31.823 -0.109 0.000 0.998 105 V HN 0.483 nan 8.190 nan 0.000 0.424 106 N N 4.343 122.650 118.700 -0.656 0.000 2.422 106 N HA 0.359 5.104 4.740 0.007 0.000 0.266 106 N C -0.973 174.208 175.510 -0.549 0.000 1.007 106 N CA -0.412 52.037 53.050 -1.002 0.000 0.941 106 N CB 1.822 39.773 38.487 -0.893 0.000 1.115 106 N HN 0.408 nan 8.380 nan 0.000 0.492 107 V N 3.454 123.102 119.914 -0.443 0.000 2.368 107 V HA 0.385 4.509 4.120 0.007 0.000 0.266 107 V C 1.194 177.196 176.094 -0.153 0.000 1.045 107 V CA -0.428 61.736 62.300 -0.227 0.000 0.899 107 V CB 0.533 32.268 31.823 -0.148 0.000 1.006 107 V HN 0.818 nan 8.190 nan 0.000 0.470 108 G N 3.788 112.513 108.800 -0.125 0.000 2.940 108 G HA2 0.218 4.182 3.960 0.007 0.000 0.164 108 G HA3 0.218 4.182 3.960 0.007 0.000 0.164 108 G C -0.002 174.895 174.900 -0.006 0.000 1.326 108 G CA -0.901 44.178 45.100 -0.035 0.000 1.020 108 G HN 0.609 nan 8.290 nan 0.000 0.586 109 N N 0.841 119.565 118.700 0.040 0.000 2.411 109 N HA 0.104 4.848 4.740 0.007 0.000 0.265 109 N C -0.665 174.824 175.510 -0.035 0.000 1.266 109 N CA 0.752 53.789 53.050 -0.023 0.000 0.889 109 N CB 0.245 38.744 38.487 0.021 0.000 1.069 109 N HN 0.185 nan 8.380 nan 0.000 0.476 110 M N 3.271 122.833 119.600 -0.063 0.000 2.035 110 M HA 0.206 4.690 4.480 0.007 0.000 0.286 110 M C -0.604 175.733 176.300 0.061 0.000 0.907 110 M CA -0.569 54.743 55.300 0.021 0.000 0.935 110 M CB 1.407 34.031 32.600 0.040 0.000 1.557 110 M HN 0.405 nan 8.290 nan 0.000 0.426 111 H N 1.399 120.526 119.070 0.095 0.000 2.547 111 H HA 0.217 4.778 4.556 0.007 0.000 0.362 111 H C -0.650 174.654 175.328 -0.040 0.000 1.181 111 H CA 0.049 56.130 56.048 0.054 0.000 1.376 111 H CB 1.227 30.992 29.762 0.004 0.000 1.488 111 H HN 0.557 nan 8.280 nan 0.000 0.583 112 F N 2.087 121.838 119.950 -0.332 0.000 2.572 112 F HA 0.095 4.627 4.527 0.009 0.000 0.370 112 F C 0.085 175.785 175.800 -0.167 0.000 1.103 112 F CA 0.002 57.711 58.000 -0.486 0.000 1.286 112 F CB 0.362 38.887 39.000 -0.791 0.000 1.105 112 F HN 0.446 nan 8.300 nan 0.000 0.583 113 S N 3.348 118.380 115.700 -1.113 0.000 2.651 113 S HA 0.311 4.785 4.470 0.007 0.000 0.279 113 S C -0.875 172.897 174.600 -1.381 0.000 1.148 113 S CA -1.271 56.273 58.200 -1.094 0.000 0.837 113 S CB 1.220 64.165 63.200 -0.425 0.000 1.138 113 S HN 0.834 nan 8.310 nan 0.000 0.478 114 E N -0.147 119.610 120.200 -0.739 0.000 2.608 114 E HA 0.315 4.670 4.350 0.007 0.000 0.259 114 E C 1.339 177.796 176.600 -0.239 0.000 0.951 114 E CA 1.288 57.481 56.400 -0.345 0.000 0.945 114 E CB -0.455 29.182 29.700 -0.104 0.000 0.916 114 E HN 1.342 nan 8.360 nan 0.000 0.477 115 G N 3.933 112.686 108.800 -0.079 0.000 2.199 115 G HA2 -0.303 3.661 3.960 0.007 0.000 0.254 115 G HA3 -0.303 3.661 3.960 0.007 0.000 0.254 115 G C 0.110 175.023 174.900 0.021 0.000 0.982 115 G CA 0.385 45.487 45.100 0.003 0.000 0.632 115 G HN 0.539 nan 8.290 nan 0.000 0.529 116 K N 0.708 121.082 120.400 -0.043 0.000 2.295 116 K HA 0.439 4.763 4.320 0.007 0.000 0.270 116 K C 0.250 177.008 176.600 0.264 0.000 1.011 116 K CA 0.187 56.515 56.287 0.069 0.000 0.953 116 K CB 0.676 33.178 32.500 0.005 0.000 0.956 116 K HN 0.229 nan 8.250 nan 0.000 0.477 117 K N 1.901 122.431 120.400 0.217 0.000 2.207 117 K HA 0.143 4.468 4.320 0.007 0.000 0.255 117 K C -0.569 176.073 176.600 0.070 0.000 0.941 117 K CA -0.681 55.713 56.287 0.179 0.000 0.825 117 K CB 1.943 34.494 32.500 0.084 0.000 1.119 117 K HN 0.434 nan 8.250 nan 0.000 0.430 118 Q N 3.114 122.861 119.800 -0.090 0.000 2.288 118 Q HA 0.159 4.503 4.340 0.007 0.000 0.258 118 Q C 0.351 176.207 176.000 -0.240 0.000 0.957 118 Q CA -0.029 55.487 55.803 -0.479 0.000 0.919 118 Q CB 0.527 28.923 28.738 -0.571 0.000 1.185 118 Q HN 0.756 nan 8.270 nan 0.000 0.408 119 I N -0.523 119.908 120.570 -0.232 0.000 4.288 119 I HA 0.434 4.608 4.170 0.007 0.000 0.331 119 I C 0.231 176.285 176.117 -0.104 0.000 1.322 119 I CA -0.430 60.799 61.300 -0.118 0.000 1.149 119 I CB 1.138 39.099 38.000 -0.065 0.000 1.112 119 I HN 0.320 nan 8.210 nan 0.000 0.403 120 S N -0.470 115.141 115.700 -0.149 0.000 2.643 120 S HA 0.320 4.795 4.470 0.007 0.000 0.270 120 S C 0.607 175.133 174.600 -0.123 0.000 1.166 120 S CA 0.152 58.295 58.200 -0.095 0.000 0.815 120 S CB 1.568 64.741 63.200 -0.046 0.000 1.139 120 S HN 0.162 nan 8.310 nan 0.000 0.472 121 S N 0.686 116.352 115.700 -0.056 0.000 2.374 121 S HA -0.053 4.422 4.470 0.007 0.000 0.227 121 S C 0.932 175.523 174.600 -0.015 0.000 1.037 121 S CA 1.534 59.716 58.200 -0.029 0.000 1.024 121 S CB -0.320 62.887 63.200 0.012 0.000 0.861 121 S HN 0.582 nan 8.310 nan 0.000 0.456 122 K N 0.354 120.745 120.400 -0.014 0.000 2.438 122 K HA 0.313 4.637 4.320 0.007 0.000 0.205 122 K C -0.972 175.624 176.600 -0.007 0.000 1.033 122 K CA 0.019 56.311 56.287 0.008 0.000 1.089 122 K CB 1.474 33.983 32.500 0.016 0.000 0.857 122 K HN 0.205 nan 8.250 nan 0.000 0.522 123 V N 1.859 121.737 119.914 -0.060 0.000 2.443 123 V HA 0.353 4.477 4.120 0.007 0.000 0.293 123 V C -1.135 174.871 176.094 -0.146 0.000 1.021 123 V CA -0.846 61.430 62.300 -0.040 0.000 0.848 123 V CB 0.842 32.635 31.823 -0.049 0.000 0.998 123 V HN 0.109 nan 8.190 nan 0.000 0.424 124 Y N 3.682 123.986 120.300 0.007 0.000 2.393 124 Y HA 0.757 5.311 4.550 0.007 0.000 0.341 124 Y C 0.123 176.030 175.900 0.012 0.000 0.988 124 Y CA -1.053 57.072 58.100 0.042 0.000 1.078 124 Y CB 2.313 40.838 38.460 0.108 0.000 1.203 124 Y HN 0.531 nan 8.280 nan 0.000 0.453 125 V N -0.698 119.296 119.914 0.133 0.000 2.876 125 V HA 0.720 4.845 4.120 0.007 0.000 0.312 125 V C -1.062 175.063 176.094 0.052 0.000 1.085 125 V CA -0.949 61.390 62.300 0.065 0.000 0.945 125 V CB 1.860 33.701 31.823 0.030 0.000 1.017 125 V HN 0.751 nan 8.190 nan 0.000 0.428 126 D N 0.938 121.352 120.400 0.022 0.000 2.487 126 D HA 0.402 5.046 4.640 0.007 0.000 0.262 126 D C 0.404 176.709 176.300 0.008 0.000 1.130 126 D CA -0.501 53.504 54.000 0.009 0.000 1.038 126 D CB 0.810 41.602 40.800 -0.013 0.000 1.142 126 D HN 0.395 nan 8.370 nan 0.000 0.575 127 D N -1.117 119.285 120.400 0.005 0.000 2.144 127 D HA -0.152 4.492 4.640 0.007 0.000 0.199 127 D C 1.651 177.952 176.300 0.002 0.000 0.984 127 D CA 1.185 55.189 54.000 0.006 0.000 0.834 127 D CB -0.105 40.698 40.800 0.005 0.000 0.955 127 D HN 0.472 nan 8.370 nan 0.000 0.465 128 Q N 0.733 120.529 119.800 -0.007 0.000 2.119 128 Q HA -0.124 4.221 4.340 0.007 0.000 0.201 128 Q C 1.287 177.281 176.000 -0.011 0.000 0.972 128 Q CA 1.348 57.142 55.803 -0.014 0.000 0.847 128 Q CB -0.014 28.709 28.738 -0.025 0.000 0.903 128 Q HN 0.136 nan 8.270 nan 0.000 0.433 129 D N -0.311 120.085 120.400 -0.006 0.000 2.117 129 D HA -0.133 4.511 4.640 0.007 0.000 0.198 129 D C 1.849 178.154 176.300 0.009 0.000 0.982 129 D CA 1.027 55.026 54.000 -0.001 0.000 0.828 129 D CB -0.089 40.713 40.800 0.004 0.000 0.967 129 D HN 0.314 nan 8.370 nan 0.000 0.464 130 L N 0.678 121.908 121.223 0.012 0.000 2.056 130 L HA -0.145 4.200 4.340 0.007 0.000 0.207 130 L C 2.567 179.456 176.870 0.031 0.000 1.078 130 L CA 1.095 55.947 54.840 0.020 0.000 0.749 130 L CB -0.656 41.413 42.059 0.018 0.000 0.901 130 L HN 0.013 nan 8.230 nan 0.000 0.433 131 T N -0.712 113.859 114.554 0.027 0.000 2.665 131 T HA -0.207 4.148 4.350 0.007 0.000 0.268 131 T C 1.420 176.163 174.700 0.072 0.000 1.035 131 T CA 1.742 63.868 62.100 0.042 0.000 1.151 131 T CB -0.246 68.633 68.868 0.019 0.000 0.862 131 T HN 0.326 nan 8.240 nan 0.000 0.438 132 D N 0.760 121.185 120.400 0.040 0.000 2.149 132 D HA 0.060 4.704 4.640 0.007 0.000 0.201 132 D C 2.146 178.513 176.300 0.112 0.000 0.972 132 D CA 0.535 54.566 54.000 0.051 0.000 0.835 132 D CB -0.346 40.448 40.800 -0.011 0.000 0.966 132 D HN 0.311 nan 8.370 nan 0.000 0.476 133 L N 0.279 121.543 121.223 0.068 0.000 2.056 133 L HA -0.084 4.261 4.340 0.007 0.000 0.207 133 L C 2.509 179.424 176.870 0.074 0.000 1.078 133 L CA 1.042 55.916 54.840 0.057 0.000 0.749 133 L CB -0.137 41.937 42.059 0.024 0.000 0.901 133 L HN -0.093 nan 8.230 nan 0.000 0.433 134 R N -0.979 119.570 120.500 0.081 0.000 2.115 134 R HA -0.156 4.189 4.340 0.007 0.000 0.230 134 R C 2.224 178.577 176.300 0.089 0.000 1.111 134 R CA 1.311 57.452 56.100 0.070 0.000 0.976 134 R CB -0.366 29.970 30.300 0.060 0.000 0.870 134 R HN 0.212 nan 8.270 nan 0.000 0.445 135 F N 1.361 121.309 119.950 -0.003 0.000 2.134 135 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 135 F C 1.847 177.645 175.800 -0.002 0.000 1.097 135 F CA 1.412 59.410 58.000 -0.003 0.000 1.264 135 F CB -0.068 38.929 39.000 -0.005 0.000 1.001 135 F HN -0.128 nan 8.300 nan 0.000 0.479 136 I N 0.444 121.099 120.570 0.142 0.000 2.179 136 I HA -0.306 3.868 4.170 0.007 0.000 0.242 136 I C 2.318 178.401 176.117 -0.057 0.000 1.088 136 I CA 1.493 62.821 61.300 0.048 0.000 1.357 136 I CB -0.508 37.553 38.000 0.102 0.000 1.051 136 I HN 0.079 nan 8.210 nan 0.000 0.409 137 K N 0.322 120.705 120.400 -0.027 0.000 2.063 137 K HA -0.228 4.096 4.320 0.007 0.000 0.208 137 K C 2.134 178.688 176.600 -0.076 0.000 1.048 137 K CA 1.302 57.571 56.287 -0.030 0.000 0.928 137 K CB -0.209 32.289 32.500 -0.002 0.000 0.713 137 K HN 0.377 nan 8.250 nan 0.000 0.442 138 Q N 0.168 119.891 119.800 -0.129 0.000 2.291 138 Q HA -0.070 4.274 4.340 0.007 0.000 0.206 138 Q C 1.285 177.160 176.000 -0.208 0.000 0.976 138 Q CA 0.785 56.490 55.803 -0.163 0.000 0.875 138 Q CB 0.276 28.894 28.738 -0.199 0.000 0.927 138 Q HN 0.136 nan 8.270 nan 0.000 0.450 139 R N -0.926 119.419 120.500 -0.257 0.000 2.356 139 R HA 0.094 4.439 4.340 0.007 0.000 0.234 139 R C 0.927 177.160 176.300 -0.111 0.000 0.929 139 R CA 0.644 56.613 56.100 -0.218 0.000 1.084 139 R CB 0.465 30.603 30.300 -0.269 0.000 1.105 139 R HN 0.366 nan 8.270 nan 0.000 0.515 140 G N 0.473 109.222 108.800 -0.085 0.000 2.141 140 G HA2 -0.255 3.709 3.960 0.007 0.000 0.242 140 G HA3 -0.255 3.709 3.960 0.007 0.000 0.242 140 G C 0.150 175.037 174.900 -0.020 0.000 0.982 140 G CA 0.145 45.219 45.100 -0.044 0.000 0.662 140 G HN 0.144 nan 8.290 nan 0.000 0.527 141 V N 0.761 120.663 119.914 -0.020 0.000 2.583 141 V HA 0.432 4.557 4.120 0.007 0.000 0.287 141 V C 0.746 176.861 176.094 0.034 0.000 1.051 141 V CA -0.501 61.805 62.300 0.010 0.000 1.010 141 V CB 1.591 33.418 31.823 0.007 0.000 0.988 141 V HN 0.413 nan 8.190 nan 0.000 0.478 142 N N 4.087 122.829 118.700 0.070 0.000 2.401 142 N HA 0.243 4.987 4.740 0.007 0.000 0.255 142 N C -0.909 174.714 175.510 0.188 0.000 1.110 142 N CA 0.018 53.143 53.050 0.124 0.000 0.949 142 N CB 0.876 39.448 38.487 0.142 0.000 1.110 142 N HN 0.433 nan 8.380 nan 0.000 0.490 143 V N 5.388 125.395 119.914 0.155 0.000 2.417 143 V HA 0.595 4.720 4.120 0.007 0.000 0.291 143 V C -0.532 175.669 176.094 0.179 0.000 1.024 143 V CA -0.677 61.673 62.300 0.084 0.000 0.861 143 V CB 0.084 31.919 31.823 0.020 0.000 0.985 143 V HN 0.560 nan 8.190 nan 0.000 0.436 144 F N 3.264 123.216 119.950 0.004 0.000 2.619 144 F HA 0.777 5.308 4.527 0.007 0.000 0.308 144 F C -0.972 174.837 175.800 0.015 0.000 1.097 144 F CA -1.332 56.676 58.000 0.013 0.000 0.953 144 F CB 1.291 40.307 39.000 0.025 0.000 1.287 144 F HN 0.243 nan 8.300 nan 0.000 0.446 145 I N 2.752 123.397 120.570 0.125 0.000 2.342 145 I HA 0.403 4.577 4.170 0.007 0.000 0.291 145 I C -0.561 175.679 176.117 0.207 0.000 1.010 145 I CA -0.154 61.184 61.300 0.063 0.000 1.308 145 I CB 1.474 39.504 38.000 0.050 0.000 1.400 145 I HN 0.731 nan 8.210 nan 0.000 0.488 146 Q N 4.517 124.426 119.800 0.182 0.000 2.364 146 Q HA 0.072 4.416 4.340 0.007 0.000 0.251 146 Q C -0.517 175.682 176.000 0.331 0.000 0.927 146 Q CA -0.441 55.551 55.803 0.315 0.000 0.924 146 Q CB 1.880 30.959 28.738 0.568 0.000 1.419 146 Q HN 0.707 nan 8.270 nan 0.000 0.427 147 D N 1.827 122.384 120.400 0.262 0.000 2.077 147 D HA -0.050 4.595 4.640 0.007 0.000 0.196 147 D C 0.579 177.146 176.300 0.445 0.000 0.986 147 D CA 2.134 56.291 54.000 0.262 0.000 0.829 147 D CB 0.451 41.342 40.800 0.151 0.000 0.983 147 D HN 0.331 nan 8.370 nan 0.000 0.453 148 V N -4.278 115.792 119.914 0.260 0.000 3.130 148 V HA 0.625 4.750 4.120 0.007 0.000 0.310 148 V C -2.796 173.100 176.094 -0.331 0.000 1.158 148 V CA -2.336 59.927 62.300 -0.062 0.000 1.029 148 V CB 1.387 33.115 31.823 -0.159 0.000 1.057 148 V HN -0.188 nan 8.190 nan 0.000 0.436 149 P HA 0.353 nan 4.420 nan 0.000 0.266 149 P C 1.006 178.134 177.300 -0.288 0.000 1.195 149 P CA 2.028 64.754 63.100 -0.623 0.000 0.768 149 P CB 0.801 32.050 31.700 -0.752 0.000 0.838 150 G N 1.375 110.071 108.800 -0.174 0.000 2.253 150 G HA2 -0.211 3.753 3.960 0.007 0.000 0.251 150 G HA3 -0.211 3.753 3.960 0.007 0.000 0.251 150 G C 0.102 174.969 174.900 -0.055 0.000 0.998 150 G CA -0.107 44.931 45.100 -0.105 0.000 0.621 150 G HN 0.509 nan 8.290 nan 0.000 0.524 151 D N 0.829 121.211 120.400 -0.031 0.000 2.382 151 D HA 0.381 5.025 4.640 0.007 0.000 0.240 151 D C 0.859 177.177 176.300 0.030 0.000 1.146 151 D CA 0.020 54.028 54.000 0.014 0.000 0.897 151 D CB 0.479 41.313 40.800 0.057 0.000 1.197 151 D HN 0.513 nan 8.370 nan 0.000 0.432 152 Q N 1.462 121.279 119.800 0.028 0.000 2.274 152 Q HA -0.019 4.326 4.340 0.007 0.000 0.280 152 Q C -0.480 175.558 176.000 0.063 0.000 1.047 152 Q CA 0.120 55.939 55.803 0.027 0.000 0.907 152 Q CB 0.456 29.206 28.738 0.020 0.000 1.171 152 Q HN 0.188 nan 8.270 nan 0.000 0.381 153 K N 3.737 124.170 120.400 0.055 0.000 2.270 153 K HA 0.157 4.481 4.320 0.007 0.000 0.276 153 K C -0.621 176.036 176.600 0.096 0.000 1.023 153 K CA 0.071 56.424 56.287 0.110 0.000 0.955 153 K CB 0.791 33.297 32.500 0.010 0.000 0.975 153 K HN 0.587 nan 8.250 nan 0.000 0.471 154 E N 1.983 122.266 120.200 0.139 0.000 2.256 154 E HA 0.157 4.511 4.350 0.007 0.000 0.267 154 E C -0.648 176.018 176.600 0.110 0.000 0.892 154 E CA -0.966 55.490 56.400 0.093 0.000 0.775 154 E CB 1.774 31.514 29.700 0.067 0.000 1.207 154 E HN 0.297 nan 8.360 nan 0.000 0.420 155 Q N 1.322 121.166 119.800 0.073 0.000 2.221 155 Q HA 0.340 4.684 4.340 0.007 0.000 0.242 155 Q C 0.109 176.137 176.000 0.048 0.000 0.940 155 Q CA -0.659 55.185 55.803 0.069 0.000 0.896 155 Q CB 1.254 30.021 28.738 0.048 0.000 1.226 155 Q HN 0.468 nan 8.270 nan 0.000 0.463 156 I N 2.834 123.431 120.570 0.044 0.000 2.588 156 I HA 0.114 4.288 4.170 0.007 0.000 0.283 156 I C -1.542 174.587 176.117 0.021 0.000 1.119 156 I CA -1.482 59.834 61.300 0.026 0.000 1.419 156 I CB -0.550 37.464 38.000 0.024 0.000 1.394 156 I HN 0.349 nan 8.210 nan 0.000 0.562 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.106 63.100 0.011 0.000 0.800 157 P CB 0.000 31.704 31.700 0.006 0.000 0.726