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 3bjk_1_E DATA FIRST_RESID 13 DATA SEQUENCE SKGVLLLRTL AMPSDTNANG DIFGGWIMSQ MAMGGAILAK EIAHGRVVTV DATA SEQUENCE AVESMNFIKP ISVGDVVCCY GQCLKVGRSS IKIKVEVWVK KVASEPIGER DATA SEQUENCE YCVTDAVFTF VAVDNNGRSR TIPRENNQEL EKALALISEQ 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.557 174.600 -0.071 0.000 1.055 13 S CA 0.000 58.167 58.200 -0.054 0.000 1.107 13 S CB 0.000 63.146 63.200 -0.089 0.000 0.593 14 K N 1.348 121.638 120.400 -0.184 0.000 2.284 14 K HA 0.425 4.808 4.320 0.104 0.000 0.198 14 K C 1.080 177.632 176.600 -0.079 0.000 1.048 14 K CA 0.816 56.946 56.287 -0.263 0.000 0.987 14 K CB 0.386 32.365 32.500 -0.869 0.000 0.800 14 K HN 0.586 nan 8.250 nan 0.000 0.486 15 G N 1.131 109.904 108.800 -0.046 0.000 2.545 15 G HA2 -0.245 3.777 3.960 0.104 0.000 0.216 15 G HA3 -0.245 3.777 3.960 0.104 0.000 0.216 15 G C -0.382 174.575 174.900 0.095 0.000 1.314 15 G CA -0.375 44.749 45.100 0.039 0.000 0.906 15 G HN 0.194 nan 8.290 nan 0.000 0.563 16 V N -1.793 118.190 119.914 0.115 0.000 2.716 16 V HA 0.809 4.991 4.120 0.104 0.000 0.304 16 V C 0.735 176.898 176.094 0.115 0.000 1.053 16 V CA -0.672 61.691 62.300 0.106 0.000 0.984 16 V CB 1.596 33.438 31.823 0.031 0.000 1.021 16 V HN 1.669 nan 8.190 nan 0.000 0.467 17 L N 3.640 124.874 121.223 0.019 0.000 2.361 17 L HA 0.355 4.757 4.340 0.104 0.000 0.278 17 L C 0.585 177.336 176.870 -0.199 0.000 1.113 17 L CA 0.489 55.173 54.840 -0.260 0.000 0.849 17 L CB 0.135 42.040 42.059 -0.256 0.000 1.155 17 L HN 0.801 nan 8.230 nan 0.000 0.452 18 L N 5.093 126.173 121.223 -0.239 0.000 2.221 18 L HA 0.274 4.676 4.340 0.104 0.000 0.202 18 L C 0.327 177.088 176.870 -0.182 0.000 1.074 18 L CA 0.280 55.012 54.840 -0.179 0.000 0.795 18 L CB -0.054 41.904 42.059 -0.168 0.000 0.960 18 L HN 0.540 nan 8.230 nan 0.000 0.458 19 L N -0.622 120.471 121.223 -0.218 0.000 2.556 19 L HA 0.526 4.929 4.340 0.104 0.000 0.257 19 L C -1.365 175.402 176.870 -0.172 0.000 0.955 19 L CA -0.576 54.161 54.840 -0.173 0.000 0.850 19 L CB 2.541 44.498 42.059 -0.169 0.000 1.398 19 L HN -0.030 nan 8.230 nan 0.000 0.412 20 R N 2.231 122.667 120.500 -0.107 0.000 2.515 20 R HA 0.681 5.083 4.340 0.104 0.000 0.278 20 R C -1.637 174.660 176.300 -0.004 0.000 1.107 20 R CA -0.154 55.907 56.100 -0.064 0.000 0.945 20 R CB 2.245 32.500 30.300 -0.076 0.000 1.219 20 R HN 0.754 nan 8.270 nan 0.000 0.434 21 T N 2.605 117.189 114.554 0.051 0.000 2.739 21 T HA 0.440 4.852 4.350 0.104 0.000 0.303 21 T C -2.023 172.762 174.700 0.142 0.000 1.389 21 T CA -0.560 61.605 62.100 0.109 0.000 1.001 21 T CB 1.235 70.207 68.868 0.174 0.000 1.436 21 T HN 0.359 nan 8.240 nan 0.000 0.500 22 L N 2.442 123.747 121.223 0.136 0.000 2.307 22 L HA 0.857 5.259 4.340 0.104 0.000 0.284 22 L C 0.173 177.078 176.870 0.057 0.000 1.023 22 L CA -0.356 54.538 54.840 0.088 0.000 0.810 22 L CB 1.064 43.149 42.059 0.043 0.000 1.231 22 L HN 0.788 nan 8.230 nan 0.000 0.423 23 A N 6.315 129.124 122.820 -0.018 0.000 2.492 23 A HA 0.516 4.898 4.320 0.104 0.000 0.254 23 A C -0.182 177.275 177.584 -0.212 0.000 1.091 23 A CA -0.147 51.741 52.037 -0.248 0.000 0.768 23 A CB -0.165 18.708 19.000 -0.211 0.000 1.028 23 A HN 0.664 nan 8.150 nan 0.000 0.498 24 M N 3.461 122.879 119.600 -0.303 0.000 2.578 24 M HA 0.337 4.879 4.480 0.104 0.000 0.321 24 M C -1.723 174.462 176.300 -0.192 0.000 1.182 24 M CA -2.516 52.673 55.300 -0.185 0.000 0.965 24 M CB 1.120 33.641 32.600 -0.130 0.000 1.694 24 M HN 0.300 nan 8.290 nan 0.000 0.461 25 P HA -0.102 nan 4.420 nan 0.000 0.218 25 P C 1.235 178.475 177.300 -0.101 0.000 1.148 25 P CA 1.358 64.399 63.100 -0.099 0.000 0.822 25 P CB -0.114 31.549 31.700 -0.063 0.000 0.784 26 S N -1.075 114.568 115.700 -0.094 0.000 2.440 26 S HA -0.148 4.384 4.470 0.104 0.000 0.238 26 S C 1.217 175.762 174.600 -0.092 0.000 1.010 26 S CA 1.229 59.385 58.200 -0.073 0.000 0.972 26 S CB -0.959 62.216 63.200 -0.042 0.000 0.774 26 S HN 0.142 nan 8.310 nan 0.000 0.501 27 D N 2.324 122.620 120.400 -0.173 0.000 2.427 27 D HA 0.142 4.845 4.640 0.104 0.000 0.224 27 D C 0.388 176.628 176.300 -0.100 0.000 1.157 27 D CA 0.248 54.133 54.000 -0.191 0.000 0.828 27 D CB 0.456 40.898 40.800 -0.597 0.000 0.974 27 D HN 0.635 nan 8.370 nan 0.000 0.498 28 T N -0.533 113.971 114.554 -0.082 0.000 2.882 28 T HA 0.331 4.743 4.350 0.104 0.000 0.287 28 T C 0.524 175.212 174.700 -0.020 0.000 1.014 28 T CA -0.907 61.170 62.100 -0.038 0.000 1.049 28 T CB 1.567 70.402 68.868 -0.055 0.000 1.001 28 T HN -0.007 nan 8.240 nan 0.000 0.525 29 N N 0.440 119.153 118.700 0.021 0.000 2.538 29 N HA 0.501 5.303 4.740 0.104 0.000 0.292 29 N C 1.252 176.741 175.510 -0.035 0.000 1.262 29 N CA -0.582 52.460 53.050 -0.013 0.000 0.976 29 N CB 0.106 38.651 38.487 0.096 0.000 1.161 29 N HN 0.684 nan 8.380 nan 0.000 0.598 30 A N -0.521 122.272 122.820 -0.045 0.000 2.067 30 A HA -0.137 4.245 4.320 0.104 0.000 0.219 30 A C 1.272 178.845 177.584 -0.019 0.000 1.158 30 A CA 0.925 52.940 52.037 -0.037 0.000 0.661 30 A CB -0.825 18.151 19.000 -0.040 0.000 0.801 30 A HN 0.702 nan 8.150 nan 0.000 0.452 31 N N -0.629 118.068 118.700 -0.006 0.000 2.494 31 N HA 0.052 4.854 4.740 0.104 0.000 0.182 31 N C 1.312 176.820 175.510 -0.002 0.000 1.076 31 N CA 1.217 54.266 53.050 -0.002 0.000 0.908 31 N CB -0.005 38.485 38.487 0.005 0.000 0.967 31 N HN 0.687 nan 8.380 nan 0.000 0.449 32 G N 0.237 109.034 108.800 -0.005 0.000 2.194 32 G HA2 -0.207 3.815 3.960 0.104 0.000 0.236 32 G HA3 -0.207 3.815 3.960 0.104 0.000 0.236 32 G C -0.285 174.613 174.900 -0.004 0.000 0.987 32 G CA 0.037 45.131 45.100 -0.010 0.000 0.635 32 G HN 0.287 nan 8.290 nan 0.000 0.520 33 D N 0.388 120.794 120.400 0.009 0.000 2.423 33 D HA 0.477 5.179 4.640 0.104 0.000 0.255 33 D C 1.187 177.501 176.300 0.024 0.000 1.174 33 D CA -0.482 53.529 54.000 0.019 0.000 1.008 33 D CB 0.618 41.438 40.800 0.032 0.000 1.101 33 D HN 0.052 nan 8.370 nan 0.000 0.516 34 I N 1.239 121.822 120.570 0.022 0.000 2.648 34 I HA -0.047 4.185 4.170 0.104 0.000 0.284 34 I C 0.609 176.811 176.117 0.142 0.000 1.153 34 I CA -0.239 61.074 61.300 0.022 0.000 1.426 34 I CB -0.453 37.516 38.000 -0.050 0.000 1.381 34 I HN 0.228 nan 8.210 nan 0.000 0.571 35 F N 5.748 125.703 119.950 0.008 0.000 2.578 35 F HA 0.234 4.826 4.527 0.108 0.000 0.381 35 F C 1.439 177.314 175.800 0.125 0.000 1.069 35 F CA -0.515 57.513 58.000 0.047 0.000 1.231 35 F CB 0.830 39.865 39.000 0.058 0.000 1.086 35 F HN 0.633 nan 8.300 nan 0.000 0.564 36 G N 4.309 112.873 108.800 -0.393 0.000 2.450 36 G HA2 -0.235 3.787 3.960 0.104 0.000 0.220 36 G HA3 -0.235 3.787 3.960 0.104 0.000 0.220 36 G C 1.625 176.172 174.900 -0.590 0.000 1.130 36 G CA 0.653 45.464 45.100 -0.482 0.000 0.760 36 G HN 0.983 nan 8.290 nan 0.000 0.557 37 G N -0.256 107.614 108.800 -1.550 0.000 2.432 37 G HA2 -0.240 3.782 3.960 0.104 0.000 0.219 37 G HA3 -0.240 3.782 3.960 0.104 0.000 0.219 37 G C 1.549 176.281 174.900 -0.281 0.000 1.135 37 G CA 0.897 45.415 45.100 -0.970 0.000 0.767 37 G HN 0.514 nan 8.290 nan 0.000 0.550 38 W N 1.186 122.293 121.300 -0.323 0.000 2.409 38 W HA 0.063 4.790 4.660 0.112 0.000 0.299 38 W C 2.331 178.850 176.519 -0.001 0.000 1.203 38 W CA 1.078 58.418 57.345 -0.008 0.000 1.298 38 W CB -0.097 29.424 29.460 0.102 0.000 1.127 38 W HN 0.151 nan 8.180 nan 0.000 0.528 39 I N 0.569 121.264 120.570 0.209 0.000 2.163 39 I HA -0.409 3.823 4.170 0.104 0.000 0.243 39 I C 2.439 178.544 176.117 -0.020 0.000 1.085 39 I CA 1.817 63.169 61.300 0.087 0.000 1.347 39 I CB -0.780 37.393 38.000 0.289 0.000 1.044 39 I HN 0.041 nan 8.210 nan 0.000 0.408 40 M N 0.045 119.678 119.600 0.054 0.000 2.159 40 M HA -0.183 4.359 4.480 0.104 0.000 0.263 40 M C 2.532 178.853 176.300 0.036 0.000 1.063 40 M CA 1.610 56.972 55.300 0.103 0.000 1.110 40 M CB -0.479 32.191 32.600 0.117 0.000 1.374 40 M HN 0.156 nan 8.290 nan 0.000 0.411 41 S N 0.043 115.700 115.700 -0.070 0.000 2.359 41 S HA -0.155 4.377 4.470 0.104 0.000 0.224 41 S C 1.912 176.363 174.600 -0.248 0.000 1.035 41 S CA 1.086 59.209 58.200 -0.128 0.000 1.018 41 S CB -0.262 62.849 63.200 -0.147 0.000 0.876 41 S HN 0.449 nan 8.310 nan 0.000 0.448 42 Q N 0.756 120.290 119.800 -0.444 0.000 2.084 42 Q HA 0.017 4.419 4.340 0.104 0.000 0.202 42 Q C 2.176 177.996 176.000 -0.301 0.000 0.978 42 Q CA 1.234 56.757 55.803 -0.466 0.000 0.844 42 Q CB -0.554 27.771 28.738 -0.689 0.000 0.898 42 Q HN 0.578 nan 8.270 nan 0.000 0.426 43 M N -0.142 119.315 119.600 -0.239 0.000 2.117 43 M HA -0.139 4.403 4.480 0.104 0.000 0.262 43 M C 2.255 178.203 176.300 -0.586 0.000 1.065 43 M CA 1.619 56.744 55.300 -0.291 0.000 1.114 43 M CB -0.385 32.169 32.600 -0.077 0.000 1.361 43 M HN 0.187 nan 8.290 nan 0.000 0.408 44 A N 0.072 122.641 122.820 -0.418 0.000 1.898 44 A HA -0.195 4.187 4.320 0.104 0.000 0.216 44 A C 2.185 179.671 177.584 -0.162 0.000 1.181 44 A CA 1.683 53.540 52.037 -0.300 0.000 0.620 44 A CB -0.683 18.366 19.000 0.082 0.000 0.819 44 A HN 0.540 nan 8.150 nan 0.000 0.442 45 M N -0.328 119.173 119.600 -0.166 0.000 2.086 45 M HA -0.102 4.440 4.480 0.104 0.000 0.261 45 M C 2.082 178.258 176.300 -0.207 0.000 1.067 45 M CA 2.005 57.211 55.300 -0.157 0.000 1.116 45 M CB -0.426 32.084 32.600 -0.150 0.000 1.348 45 M HN 0.402 nan 8.290 nan 0.000 0.407 46 G N -1.042 107.618 108.800 -0.234 0.000 2.402 46 G HA2 -0.122 3.900 3.960 0.104 0.000 0.216 46 G HA3 -0.122 3.900 3.960 0.104 0.000 0.216 46 G C 1.397 176.143 174.900 -0.257 0.000 1.162 46 G CA 0.766 45.732 45.100 -0.224 0.000 0.777 46 G HN 0.612 nan 8.290 nan 0.000 0.539 47 G N 1.054 109.671 108.800 -0.306 0.000 2.408 47 G HA2 0.072 4.094 3.960 0.104 0.000 0.217 47 G HA3 0.072 4.094 3.960 0.104 0.000 0.217 47 G C 2.026 176.482 174.900 -0.740 0.000 1.150 47 G CA 1.427 46.337 45.100 -0.318 0.000 0.776 47 G HN 0.622 nan 8.290 nan 0.000 0.542 48 A N 0.581 122.908 122.820 -0.822 0.000 1.972 48 A HA 0.065 4.448 4.320 0.104 0.000 0.219 48 A C 2.359 179.640 177.584 -0.505 0.000 1.169 48 A CA 1.103 52.584 52.037 -0.926 0.000 0.635 48 A CB -0.297 18.462 19.000 -0.401 0.000 0.810 48 A HN 0.399 nan 8.150 nan 0.000 0.446 49 I N -1.055 119.313 120.570 -0.337 0.000 2.142 49 I HA -0.231 4.001 4.170 0.104 0.000 0.240 49 I C 2.418 178.411 176.117 -0.206 0.000 1.078 49 I CA 1.209 62.377 61.300 -0.221 0.000 1.343 49 I CB -0.295 37.604 38.000 -0.168 0.000 1.046 49 I HN 0.379 nan 8.210 nan 0.000 0.405 50 L N 1.261 122.353 121.223 -0.219 0.000 2.012 50 L HA -0.202 4.201 4.340 0.104 0.000 0.210 50 L C 2.571 179.336 176.870 -0.175 0.000 1.073 50 L CA 2.250 56.993 54.840 -0.161 0.000 0.748 50 L CB -0.965 41.020 42.059 -0.123 0.000 0.891 50 L HN 0.224 nan 8.230 nan 0.000 0.431 51 A N -0.721 121.911 122.820 -0.313 0.000 1.908 51 A HA -0.268 4.114 4.320 0.104 0.000 0.218 51 A C 2.334 179.822 177.584 -0.159 0.000 1.181 51 A CA 2.139 54.016 52.037 -0.267 0.000 0.627 51 A CB -0.551 18.116 19.000 -0.554 0.000 0.818 51 A HN 0.536 nan 8.150 nan 0.000 0.445 52 K N -0.445 119.845 120.400 -0.184 0.000 2.097 52 K HA -0.156 4.227 4.320 0.104 0.000 0.206 52 K C 1.989 178.572 176.600 -0.029 0.000 1.049 52 K CA 1.602 57.833 56.287 -0.093 0.000 0.933 52 K CB -0.178 32.259 32.500 -0.105 0.000 0.717 52 K HN 0.641 nan 8.250 nan 0.000 0.442 53 E N 0.791 120.967 120.200 -0.040 0.000 2.051 53 E HA -0.174 4.238 4.350 0.104 0.000 0.192 53 E C 2.007 178.666 176.600 0.099 0.000 0.991 53 E CA 1.177 57.585 56.400 0.013 0.000 0.799 53 E CB -0.110 29.579 29.700 -0.018 0.000 0.748 53 E HN 0.249 nan 8.360 nan 0.000 0.449 54 I N 0.852 121.441 120.570 0.033 0.000 2.286 54 I HA -0.232 4.000 4.170 0.104 0.000 0.248 54 I C 2.278 178.392 176.117 -0.005 0.000 1.115 54 I CA 0.965 62.273 61.300 0.013 0.000 1.392 54 I CB -0.146 37.846 38.000 -0.013 0.000 1.065 54 I HN 0.077 nan 8.210 nan 0.000 0.418 55 A N -1.330 121.504 122.820 0.023 0.000 2.208 55 A HA -0.082 4.300 4.320 0.104 0.000 0.209 55 A C 0.904 178.548 177.584 0.100 0.000 1.161 55 A CA 0.298 52.347 52.037 0.020 0.000 0.782 55 A CB -0.824 18.188 19.000 0.019 0.000 0.816 55 A HN 0.635 nan 8.150 nan 0.000 0.477 56 H N -1.994 117.061 119.070 -0.024 0.000 2.741 56 H HA -0.208 4.410 4.556 0.104 0.000 0.305 56 H C 0.821 176.137 175.328 -0.020 0.000 1.169 56 H CA 0.197 56.232 56.048 -0.022 0.000 1.144 56 H CB -1.373 28.380 29.762 -0.015 0.000 1.397 56 H HN 0.962 nan 8.280 nan 0.000 0.409 57 G N -0.679 108.166 108.800 0.075 0.000 2.404 57 G HA2 0.168 4.190 3.960 0.104 0.000 0.253 57 G HA3 0.168 4.190 3.960 0.104 0.000 0.253 57 G C -1.123 173.782 174.900 0.010 0.000 1.253 57 G CA -0.897 44.219 45.100 0.028 0.000 0.917 57 G HN 0.154 nan 8.290 nan 0.000 0.480 58 R N -0.350 120.155 120.500 0.010 0.000 2.623 58 R HA 0.439 4.841 4.340 0.104 0.000 0.271 58 R C 0.295 176.607 176.300 0.020 0.000 1.043 58 R CA 0.449 56.554 56.100 0.008 0.000 1.083 58 R CB 0.970 31.279 30.300 0.015 0.000 0.974 58 R HN 0.976 nan 8.270 nan 0.000 0.436 59 V N -0.463 119.465 119.914 0.023 0.000 3.160 59 V HA 0.786 4.968 4.120 0.104 0.000 0.310 59 V C -0.378 175.783 176.094 0.111 0.000 1.181 59 V CA -0.970 61.371 62.300 0.069 0.000 1.047 59 V CB 2.156 34.017 31.823 0.063 0.000 1.068 59 V HN 0.555 nan 8.190 nan 0.000 0.441 60 V N -1.480 118.534 119.914 0.167 0.000 2.914 60 V HA 0.768 4.951 4.120 0.104 0.000 0.314 60 V C -0.027 176.220 176.094 0.255 0.000 1.084 60 V CA -0.354 62.052 62.300 0.176 0.000 0.963 60 V CB 1.532 33.414 31.823 0.099 0.000 1.025 60 V HN 1.024 nan 8.190 nan 0.000 0.432 61 T N 2.598 117.276 114.554 0.206 0.000 2.832 61 T HA 0.433 4.845 4.350 0.104 0.000 0.296 61 T C 0.990 175.667 174.700 -0.038 0.000 0.968 61 T CA 0.355 62.461 62.100 0.011 0.000 1.107 61 T CB 1.335 70.224 68.868 0.036 0.000 0.916 61 T HN 1.352 nan 8.240 nan 0.000 0.517 62 V N 0.093 119.936 119.914 -0.118 0.000 3.570 62 V HA 0.797 4.979 4.120 0.104 0.000 0.257 62 V C 0.407 176.429 176.094 -0.121 0.000 1.272 62 V CA 0.388 62.638 62.300 -0.082 0.000 1.079 62 V CB -0.380 31.415 31.823 -0.046 0.000 0.829 62 V HN 0.968 nan 8.190 nan 0.000 0.454 63 A N -0.426 122.276 122.820 -0.197 0.000 2.605 63 A HA 0.809 5.191 4.320 0.104 0.000 0.294 63 A C -1.371 175.997 177.584 -0.359 0.000 1.062 63 A CA -0.286 51.621 52.037 -0.217 0.000 0.682 63 A CB 2.028 20.935 19.000 -0.155 0.000 1.278 63 A HN 0.632 nan 8.150 nan 0.000 0.410 64 V N 1.257 120.941 119.914 -0.383 0.000 2.638 64 V HA 0.625 4.807 4.120 0.104 0.000 0.306 64 V C -0.620 175.279 176.094 -0.325 0.000 1.052 64 V CA -0.496 61.476 62.300 -0.548 0.000 0.885 64 V CB 1.760 33.134 31.823 -0.747 0.000 0.999 64 V HN 1.005 nan 8.190 nan 0.000 0.424 65 E N 1.700 121.733 120.200 -0.278 0.000 2.369 65 E HA 0.666 5.078 4.350 0.104 0.000 0.270 65 E C -0.326 176.176 176.600 -0.162 0.000 0.909 65 E CA -1.003 55.291 56.400 -0.177 0.000 0.775 65 E CB 1.822 31.451 29.700 -0.119 0.000 1.270 65 E HN 0.521 nan 8.360 nan 0.000 0.445 66 S N 0.404 116.030 115.700 -0.124 0.000 3.682 66 S HA -0.233 4.299 4.470 0.104 0.000 0.354 66 S C -0.177 174.344 174.600 -0.132 0.000 1.034 66 S CA 0.595 58.733 58.200 -0.102 0.000 1.084 66 S CB -1.280 61.877 63.200 -0.071 0.000 0.903 66 S HN 0.642 nan 8.310 nan 0.000 0.470 67 M N 2.233 121.725 119.600 -0.178 0.000 2.184 67 M HA 0.215 4.757 4.480 0.104 0.000 0.351 67 M C -0.426 175.701 176.300 -0.289 0.000 1.395 67 M CA 0.282 55.424 55.300 -0.263 0.000 1.117 67 M CB 0.264 32.679 32.600 -0.307 0.000 1.708 67 M HN 0.182 nan 8.290 nan 0.000 0.468 68 N N 5.553 124.048 118.700 -0.342 0.000 2.354 68 N HA 0.364 5.167 4.740 0.104 0.000 0.287 68 N C -1.839 173.449 175.510 -0.369 0.000 1.016 68 N CA -0.281 52.620 53.050 -0.248 0.000 0.871 68 N CB 1.390 39.804 38.487 -0.121 0.000 1.299 68 N HN 0.509 nan 8.380 nan 0.000 0.482 69 F N 1.941 121.887 119.950 -0.007 0.000 2.391 69 F HA 0.398 4.992 4.527 0.113 0.000 0.359 69 F C 1.559 177.356 175.800 -0.005 0.000 1.122 69 F CA -0.558 57.442 58.000 0.000 0.000 1.120 69 F CB 0.918 39.921 39.000 0.005 0.000 1.142 69 F HN 0.435 nan 8.300 nan 0.000 0.483 70 I N 1.633 122.276 120.570 0.121 0.000 2.685 70 I HA 0.081 4.313 4.170 0.104 0.000 0.251 70 I C 0.238 176.388 176.117 0.056 0.000 1.102 70 I CA 0.692 62.022 61.300 0.050 0.000 1.442 70 I CB 0.039 38.028 38.000 -0.017 0.000 1.194 70 I HN 0.362 nan 8.210 nan 0.000 0.448 71 K N 0.247 120.701 120.400 0.089 0.000 2.482 71 K HA 0.440 4.822 4.320 0.104 0.000 0.257 71 K C -2.624 174.059 176.600 0.138 0.000 0.969 71 K CA -1.767 54.570 56.287 0.084 0.000 0.842 71 K CB 1.721 34.253 32.500 0.054 0.000 1.359 71 K HN -0.235 nan 8.250 nan 0.000 0.441 72 P HA 0.248 nan 4.420 nan 0.000 0.276 72 P C -0.677 176.713 177.300 0.150 0.000 1.244 72 P CA -0.256 62.912 63.100 0.115 0.000 0.801 72 P CB 0.577 32.320 31.700 0.071 0.000 1.006 73 I N 0.585 121.238 120.570 0.138 0.000 2.428 73 I HA 0.236 4.468 4.170 0.104 0.000 0.296 73 I C 0.537 176.697 176.117 0.071 0.000 0.985 73 I CA -0.311 61.064 61.300 0.126 0.000 1.260 73 I CB 1.236 39.329 38.000 0.155 0.000 1.389 73 I HN 0.217 nan 8.210 nan 0.000 0.484 74 S N 3.784 119.518 115.700 0.057 0.000 2.537 74 S HA 0.387 4.919 4.470 0.104 0.000 0.301 74 S C -0.229 174.364 174.600 -0.011 0.000 1.092 74 S CA -0.702 57.514 58.200 0.025 0.000 1.048 74 S CB 2.034 65.260 63.200 0.044 0.000 1.053 74 S HN 0.308 nan 8.310 nan 0.000 0.501 75 V N 2.542 122.435 119.914 -0.035 0.000 2.681 75 V HA 0.243 4.425 4.120 0.104 0.000 0.306 75 V C 1.543 177.620 176.094 -0.029 0.000 1.077 75 V CA 1.878 64.144 62.300 -0.056 0.000 1.224 75 V CB -0.215 31.576 31.823 -0.054 0.000 0.879 75 V HN 1.323 nan 8.190 nan 0.000 0.494 76 G N 3.732 112.512 108.800 -0.033 0.000 2.217 76 G HA2 -0.202 3.820 3.960 0.104 0.000 0.246 76 G HA3 -0.202 3.820 3.960 0.104 0.000 0.246 76 G C -0.026 174.878 174.900 0.007 0.000 0.990 76 G CA 0.076 45.170 45.100 -0.010 0.000 0.627 76 G HN 0.698 nan 8.290 nan 0.000 0.522 77 D N 0.578 120.984 120.400 0.011 0.000 2.443 77 D HA 0.393 5.095 4.640 0.104 0.000 0.239 77 D C 0.834 177.159 176.300 0.041 0.000 1.136 77 D CA 0.075 54.091 54.000 0.026 0.000 0.879 77 D CB 1.520 42.341 40.800 0.035 0.000 1.195 77 D HN 0.186 nan 8.370 nan 0.000 0.443 78 V N 2.672 122.611 119.914 0.042 0.000 2.530 78 V HA 0.198 4.380 4.120 0.104 0.000 0.282 78 V C 0.361 176.506 176.094 0.085 0.000 1.048 78 V CA -0.445 61.891 62.300 0.059 0.000 0.997 78 V CB 1.510 33.360 31.823 0.045 0.000 0.987 78 V HN 0.213 nan 8.190 nan 0.000 0.477 79 V N 4.414 124.402 119.914 0.123 0.000 2.444 79 V HA 0.427 4.609 4.120 0.104 0.000 0.294 79 V C -0.275 175.876 176.094 0.094 0.000 1.022 79 V CA -0.441 61.954 62.300 0.158 0.000 0.850 79 V CB 1.626 33.624 31.823 0.293 0.000 0.992 79 V HN 0.990 nan 8.190 nan 0.000 0.426 80 C N 3.981 123.332 119.300 0.086 0.000 2.455 80 C HA 0.646 5.169 4.460 0.104 0.000 0.320 80 C C 0.280 175.242 174.990 -0.047 0.000 1.226 80 C CA -0.818 58.165 59.018 -0.059 0.000 1.569 80 C CB 0.823 28.478 27.740 -0.142 0.000 2.200 80 C HN 0.902 nan 8.230 nan 0.000 0.491 81 C N 2.664 121.848 119.300 -0.193 0.000 2.329 81 C HA 0.672 5.194 4.460 0.104 0.000 0.329 81 C C -0.592 174.204 174.990 -0.322 0.000 1.275 81 C CA -0.594 58.350 59.018 -0.124 0.000 1.726 81 C CB -0.750 26.918 27.740 -0.119 0.000 2.291 81 C HN 0.823 nan 8.230 nan 0.000 0.514 82 Y N 0.651 120.980 120.300 0.048 0.000 2.468 82 Y HA 0.689 5.297 4.550 0.096 0.000 0.342 82 Y C 0.695 176.609 175.900 0.024 0.000 1.021 82 Y CA -0.155 57.950 58.100 0.009 0.000 1.079 82 Y CB 1.894 40.345 38.460 -0.015 0.000 1.226 82 Y HN 0.842 nan 8.280 nan 0.000 0.460 83 G N 1.355 110.252 108.800 0.161 0.000 2.638 83 G HA2 0.533 4.555 3.960 0.104 0.000 0.302 83 G HA3 0.533 4.555 3.960 0.104 0.000 0.302 83 G C -2.078 172.875 174.900 0.088 0.000 1.365 83 G CA -0.742 44.416 45.100 0.097 0.000 0.987 83 G HN 0.474 nan 8.290 nan 0.000 0.495 84 Q N 0.981 120.833 119.800 0.087 0.000 2.290 84 Q HA 0.388 4.790 4.340 0.104 0.000 0.269 84 Q C -0.746 175.294 176.000 0.068 0.000 1.016 84 Q CA -0.698 55.145 55.803 0.067 0.000 0.754 84 Q CB 1.993 30.769 28.738 0.064 0.000 1.247 84 Q HN 0.685 nan 8.270 nan 0.000 0.451 85 C N 5.662 124.994 119.300 0.053 0.000 2.629 85 C HA 0.280 4.802 4.460 0.104 0.000 0.410 85 C C 1.235 176.254 174.990 0.050 0.000 1.339 85 C CA -0.237 58.816 59.018 0.058 0.000 1.810 85 C CB -0.869 26.897 27.740 0.042 0.000 2.549 85 C HN 1.031 nan 8.230 nan 0.000 0.589 86 L N 3.589 124.846 121.223 0.056 0.000 2.470 86 L HA 0.342 4.744 4.340 0.104 0.000 0.219 86 L C 0.883 177.774 176.870 0.035 0.000 1.071 86 L CA 0.473 55.339 54.840 0.043 0.000 0.850 86 L CB -0.335 41.751 42.059 0.046 0.000 1.040 86 L HN 0.676 nan 8.230 nan 0.000 0.475 87 K N 0.131 120.555 120.400 0.041 0.000 2.557 87 K HA 0.528 4.910 4.320 0.104 0.000 0.261 87 K C -1.840 174.782 176.600 0.036 0.000 0.932 87 K CA -0.450 55.855 56.287 0.032 0.000 0.829 87 K CB 2.864 35.380 32.500 0.027 0.000 1.358 87 K HN -0.298 nan 8.250 nan 0.000 0.430 88 V N 2.456 122.385 119.914 0.025 0.000 2.531 88 V HA 0.599 4.781 4.120 0.104 0.000 0.301 88 V C 0.506 176.609 176.094 0.015 0.000 1.034 88 V CA -0.553 61.760 62.300 0.022 0.000 0.865 88 V CB 1.427 33.257 31.823 0.011 0.000 0.995 88 V HN 0.955 nan 8.190 nan 0.000 0.424 89 G N 2.533 111.343 108.800 0.018 0.000 2.736 89 G HA2 0.345 4.367 3.960 0.104 0.000 0.229 89 G HA3 0.345 4.367 3.960 0.104 0.000 0.229 89 G C 0.707 175.611 174.900 0.007 0.000 1.380 89 G CA -0.313 44.794 45.100 0.012 0.000 1.040 89 G HN 0.621 nan 8.290 nan 0.000 0.568 90 R N -0.811 119.692 120.500 0.006 0.000 2.080 90 R HA -0.113 4.290 4.340 0.104 0.000 0.236 90 R C 2.327 178.631 176.300 0.007 0.000 1.137 90 R CA 2.494 58.596 56.100 0.004 0.000 0.943 90 R CB -0.398 29.905 30.300 0.004 0.000 0.846 90 R HN 0.506 nan 8.270 nan 0.000 0.431 91 S N -1.090 114.620 115.700 0.016 0.000 2.589 91 S HA 0.077 4.609 4.470 0.104 0.000 0.235 91 S C 0.486 175.111 174.600 0.043 0.000 1.051 91 S CA -0.124 58.092 58.200 0.025 0.000 0.978 91 S CB 0.296 63.512 63.200 0.026 0.000 0.929 91 S HN 0.328 nan 8.310 nan 0.000 0.523 92 S N 1.349 117.074 115.700 0.042 0.000 2.616 92 S HA 0.767 5.300 4.470 0.104 0.000 0.277 92 S C -0.594 174.051 174.600 0.074 0.000 1.234 92 S CA -0.717 57.520 58.200 0.061 0.000 1.028 92 S CB 0.612 63.836 63.200 0.041 0.000 0.988 92 S HN 0.375 nan 8.310 nan 0.000 0.522 93 I N 1.183 121.826 120.570 0.122 0.000 2.534 93 I HA 0.402 4.634 4.170 0.104 0.000 0.286 93 I C -0.423 175.812 176.117 0.196 0.000 1.094 93 I CA -0.412 60.975 61.300 0.145 0.000 1.055 93 I CB 2.054 40.151 38.000 0.161 0.000 1.225 93 I HN 0.632 nan 8.210 nan 0.000 0.435 94 K N 7.091 127.572 120.400 0.135 0.000 2.213 94 K HA 0.738 5.120 4.320 0.104 0.000 0.270 94 K C -1.263 175.429 176.600 0.153 0.000 1.002 94 K CA -0.417 55.945 56.287 0.126 0.000 0.868 94 K CB 1.147 33.688 32.500 0.067 0.000 1.093 94 K HN 0.561 nan 8.250 nan 0.000 0.454 95 I N 4.072 124.767 120.570 0.210 0.000 2.512 95 I HA 0.192 4.424 4.170 0.104 0.000 0.287 95 I C -0.721 175.521 176.117 0.209 0.000 1.069 95 I CA -0.951 60.473 61.300 0.206 0.000 1.056 95 I CB 2.069 40.224 38.000 0.259 0.000 1.229 95 I HN 0.486 nan 8.210 nan 0.000 0.429 96 K N 5.793 126.282 120.400 0.149 0.000 2.297 96 K HA 0.517 4.899 4.320 0.104 0.000 0.286 96 K C -1.209 175.487 176.600 0.160 0.000 1.053 96 K CA -0.259 56.117 56.287 0.148 0.000 0.940 96 K CB 0.956 33.519 32.500 0.105 0.000 1.019 96 K HN 0.400 nan 8.250 nan 0.000 0.475 97 V N 4.838 124.865 119.914 0.189 0.000 2.417 97 V HA 0.285 4.467 4.120 0.104 0.000 0.291 97 V C -0.600 175.597 176.094 0.171 0.000 1.024 97 V CA -0.758 61.636 62.300 0.156 0.000 0.861 97 V CB 1.468 33.342 31.823 0.085 0.000 0.985 97 V HN 0.835 nan 8.190 nan 0.000 0.436 98 E N 3.263 123.603 120.200 0.233 0.000 2.187 98 E HA 0.589 5.001 4.350 0.104 0.000 0.268 98 E C -1.360 175.457 176.600 0.360 0.000 0.896 98 E CA -0.740 55.832 56.400 0.287 0.000 0.766 98 E CB 2.764 32.746 29.700 0.469 0.000 1.142 98 E HN 0.430 nan 8.360 nan 0.000 0.408 99 V N 2.965 123.006 119.914 0.212 0.000 2.394 99 V HA 0.318 4.500 4.120 0.104 0.000 0.282 99 V C -0.899 175.301 176.094 0.178 0.000 1.031 99 V CA -0.684 61.747 62.300 0.219 0.000 0.881 99 V CB 0.271 32.162 31.823 0.113 0.000 0.982 99 V HN 0.604 nan 8.190 nan 0.000 0.451 100 W N 3.486 124.862 121.300 0.126 0.000 2.666 100 W HA 0.731 5.448 4.660 0.095 0.000 0.334 100 W C -0.215 176.303 176.519 -0.002 0.000 1.051 100 W CA -0.798 56.595 57.345 0.079 0.000 1.224 100 W CB 1.961 31.520 29.460 0.165 0.000 1.405 100 W HN 0.546 nan 8.180 nan 0.000 0.513 101 V N 0.435 120.365 119.914 0.027 0.000 2.732 101 V HA 0.720 4.902 4.120 0.104 0.000 0.310 101 V C -0.732 175.286 176.094 -0.127 0.000 1.053 101 V CA -1.381 60.864 62.300 -0.091 0.000 0.957 101 V CB 1.740 33.431 31.823 -0.220 0.000 1.018 101 V HN 0.560 nan 8.190 nan 0.000 0.452 102 K N 2.159 122.532 120.400 -0.045 0.000 2.443 102 K HA 0.499 4.881 4.320 0.104 0.000 0.252 102 K C -0.937 175.658 176.600 -0.008 0.000 0.933 102 K CA -0.799 55.476 56.287 -0.020 0.000 0.792 102 K CB 1.661 34.183 32.500 0.036 0.000 1.185 102 K HN 0.725 nan 8.250 nan 0.000 0.425 103 K N 3.898 124.304 120.400 0.010 0.000 2.316 103 K HA 0.103 4.486 4.320 0.104 0.000 0.289 103 K C 0.784 177.408 176.600 0.039 0.000 1.070 103 K CA -0.073 56.238 56.287 0.040 0.000 0.928 103 K CB 1.188 33.735 32.500 0.077 0.000 1.039 103 K HN 0.553 nan 8.250 nan 0.000 0.480 104 V N -0.842 119.091 119.914 0.032 0.000 3.484 104 V HA 0.350 4.533 4.120 0.104 0.000 0.252 104 V C 0.969 177.078 176.094 0.025 0.000 1.282 104 V CA 0.601 62.918 62.300 0.028 0.000 1.104 104 V CB 0.413 32.250 31.823 0.024 0.000 0.868 104 V HN 0.512 nan 8.190 nan 0.000 0.457 105 A N 0.732 123.567 122.820 0.025 0.000 2.605 105 A HA 0.763 5.145 4.320 0.104 0.000 0.292 105 A C 0.518 178.116 177.584 0.023 0.000 1.055 105 A CA 0.544 52.594 52.037 0.021 0.000 0.969 105 A CB -0.047 18.962 19.000 0.016 0.000 1.236 105 A HN 0.989 nan 8.150 nan 0.000 0.534 106 S N -0.803 114.916 115.700 0.031 0.000 2.579 106 S HA 0.614 5.146 4.470 0.104 0.000 0.272 106 S C -1.191 173.436 174.600 0.045 0.000 1.141 106 S CA -0.672 57.549 58.200 0.035 0.000 0.843 106 S CB 1.371 64.595 63.200 0.039 0.000 1.122 106 S HN 0.107 nan 8.310 nan 0.000 0.468 107 E N 2.016 122.241 120.200 0.043 0.000 2.366 107 E HA 0.404 4.816 4.350 0.104 0.000 0.266 107 E C -2.320 174.319 176.600 0.064 0.000 1.051 107 E CA -1.675 54.753 56.400 0.047 0.000 0.884 107 E CB 0.393 30.114 29.700 0.035 0.000 1.006 107 E HN 0.543 nan 8.360 nan 0.000 0.417 108 P HA 0.289 nan 4.420 nan 0.000 0.286 108 P C -0.266 177.076 177.300 0.070 0.000 1.269 108 P CA -0.608 62.530 63.100 0.064 0.000 0.787 108 P CB 0.537 32.276 31.700 0.064 0.000 0.920 109 I N 2.349 122.951 120.570 0.053 0.000 2.618 109 I HA 0.223 4.455 4.170 0.104 0.000 0.284 109 I C 1.743 177.892 176.117 0.054 0.000 1.146 109 I CA 1.620 62.950 61.300 0.049 0.000 1.425 109 I CB -0.533 37.489 38.000 0.036 0.000 1.383 109 I HN 0.830 nan 8.210 nan 0.000 0.562 110 G N 4.009 112.842 108.800 0.055 0.000 2.241 110 G HA2 -0.282 3.740 3.960 0.104 0.000 0.244 110 G HA3 -0.282 3.740 3.960 0.104 0.000 0.244 110 G C 0.458 175.405 174.900 0.078 0.000 0.998 110 G CA 0.131 45.264 45.100 0.056 0.000 0.621 110 G HN 0.660 nan 8.290 nan 0.000 0.519 111 E N 1.182 121.443 120.200 0.102 0.000 2.465 111 E HA 0.362 4.774 4.350 0.104 0.000 0.260 111 E C 0.454 177.139 176.600 0.140 0.000 0.980 111 E CA 0.124 56.619 56.400 0.158 0.000 0.927 111 E CB 0.204 30.032 29.700 0.213 0.000 0.934 111 E HN 0.543 nan 8.360 nan 0.000 0.459 112 R N 3.641 124.255 120.500 0.190 0.000 2.686 112 R HA 0.493 4.895 4.340 0.104 0.000 0.283 112 R C -1.337 175.160 176.300 0.329 0.000 0.978 112 R CA -0.847 55.350 56.100 0.161 0.000 0.897 112 R CB 1.424 31.861 30.300 0.229 0.000 1.192 112 R HN 0.543 nan 8.270 nan 0.000 0.457 113 Y N -2.204 118.249 120.300 0.255 0.000 2.641 113 Y HA 0.445 5.056 4.550 0.103 0.000 0.333 113 Y C -1.048 174.531 175.900 -0.534 0.000 1.174 113 Y CA -1.525 56.514 58.100 -0.101 0.000 1.057 113 Y CB 0.505 38.913 38.460 -0.087 0.000 1.322 113 Y HN 0.628 nan 8.280 nan 0.000 0.457 114 C N 2.779 121.489 119.300 -0.982 0.000 2.435 114 C HA 0.607 5.129 4.460 0.104 0.000 0.375 114 C C 1.440 176.232 174.990 -0.330 0.000 1.281 114 C CA 0.486 58.817 59.018 -1.144 0.000 1.963 114 C CB -0.303 26.664 27.740 -1.288 0.000 2.490 114 C HN 0.967 nan 8.230 nan 0.000 0.557 115 V N 3.403 123.213 119.914 -0.173 0.000 3.570 115 V HA 0.395 4.577 4.120 0.104 0.000 0.257 115 V C 0.521 176.630 176.094 0.026 0.000 1.272 115 V CA 0.516 62.836 62.300 0.033 0.000 1.079 115 V CB -0.331 31.571 31.823 0.131 0.000 0.829 115 V HN 0.843 nan 8.190 nan 0.000 0.454 116 T N 2.137 116.667 114.554 -0.040 0.000 2.932 116 T HA 0.631 5.043 4.350 0.104 0.000 0.318 116 T C -1.731 172.916 174.700 -0.089 0.000 1.265 116 T CA -0.129 61.921 62.100 -0.083 0.000 1.036 116 T CB 2.613 71.453 68.868 -0.047 0.000 1.209 116 T HN 0.724 nan 8.240 nan 0.000 0.484 117 D N -0.182 120.143 120.400 -0.126 0.000 2.626 117 D HA 0.811 5.513 4.640 0.104 0.000 0.278 117 D C -1.156 175.101 176.300 -0.072 0.000 1.211 117 D CA -0.975 52.998 54.000 -0.045 0.000 0.903 117 D CB 1.536 42.332 40.800 -0.006 0.000 1.408 117 D HN 0.973 nan 8.370 nan 0.000 0.454 118 A N -0.642 122.190 122.820 0.020 0.000 2.567 118 A HA 0.549 4.931 4.320 0.104 0.000 0.291 118 A C -1.919 175.714 177.584 0.083 0.000 1.048 118 A CA -0.694 51.339 52.037 -0.007 0.000 0.661 118 A CB 1.115 20.101 19.000 -0.023 0.000 1.288 118 A HN 0.587 nan 8.150 nan 0.000 0.424 119 V N 1.159 121.061 119.914 -0.020 0.000 2.384 119 V HA 0.589 4.771 4.120 0.104 0.000 0.287 119 V C -1.056 174.996 176.094 -0.070 0.000 1.020 119 V CA -0.175 62.146 62.300 0.035 0.000 0.850 119 V CB 0.763 32.585 31.823 -0.002 0.000 0.987 119 V HN 0.645 nan 8.190 nan 0.000 0.436 120 F N 2.086 121.995 119.950 -0.069 0.000 2.450 120 F HA 0.630 5.190 4.527 0.054 0.000 0.332 120 F C 0.754 176.396 175.800 -0.264 0.000 1.093 120 F CA -0.296 57.573 58.000 -0.218 0.000 1.003 120 F CB 2.179 41.046 39.000 -0.222 0.000 1.151 120 F HN 0.347 nan 8.300 nan 0.000 0.474 121 T N 4.086 118.479 114.554 -0.267 0.000 2.792 121 T HA 0.588 5.000 4.350 0.104 0.000 0.280 121 T C -0.942 173.492 174.700 -0.444 0.000 0.990 121 T CA -0.450 61.525 62.100 -0.209 0.000 0.960 121 T CB 0.473 69.276 68.868 -0.107 0.000 0.939 121 T HN 0.152 nan 8.240 nan 0.000 0.439 122 F N 1.187 121.185 119.950 0.079 0.000 2.538 122 F HA 0.719 5.272 4.527 0.044 0.000 0.325 122 F C -0.079 175.742 175.800 0.035 0.000 1.066 122 F CA -1.182 56.853 58.000 0.058 0.000 0.946 122 F CB 1.569 40.596 39.000 0.046 0.000 1.199 122 F HN 0.164 nan 8.300 nan 0.000 0.473 123 V N 1.969 122.008 119.914 0.209 0.000 2.487 123 V HA 0.631 4.813 4.120 0.104 0.000 0.298 123 V C -0.204 175.956 176.094 0.110 0.000 1.028 123 V CA -1.232 61.140 62.300 0.119 0.000 0.860 123 V CB 1.512 33.377 31.823 0.071 0.000 0.991 123 V HN 0.937 nan 8.190 nan 0.000 0.427 124 A N 5.194 128.062 122.820 0.079 0.000 2.524 124 A HA 0.555 4.937 4.320 0.104 0.000 0.250 124 A C -0.002 177.609 177.584 0.046 0.000 1.078 124 A CA 0.150 52.220 52.037 0.055 0.000 0.761 124 A CB 0.022 19.044 19.000 0.037 0.000 1.012 124 A HN 1.438 nan 8.150 nan 0.000 0.500 125 V N 0.772 120.711 119.914 0.042 0.000 3.074 125 V HA 0.779 4.961 4.120 0.104 0.000 0.314 125 V C -0.355 175.756 176.094 0.027 0.000 1.117 125 V CA -0.757 61.564 62.300 0.034 0.000 1.014 125 V CB 1.902 33.748 31.823 0.038 0.000 1.057 125 V HN 0.910 nan 8.190 nan 0.000 0.438 126 D N 0.999 121.413 120.400 0.023 0.000 2.478 126 D HA 0.249 4.951 4.640 0.104 0.000 0.274 126 D C 0.627 176.937 176.300 0.017 0.000 1.234 126 D CA -0.542 53.469 54.000 0.019 0.000 1.069 126 D CB 0.137 40.947 40.800 0.016 0.000 1.113 126 D HN 0.388 nan 8.370 nan 0.000 0.571 127 N N -0.613 118.096 118.700 0.014 0.000 2.512 127 N HA -0.072 4.730 4.740 0.104 0.000 0.183 127 N C 0.252 175.770 175.510 0.013 0.000 1.073 127 N CA 0.387 53.444 53.050 0.012 0.000 0.911 127 N CB -0.320 38.172 38.487 0.009 0.000 0.964 127 N HN 0.372 nan 8.380 nan 0.000 0.447 128 N N -0.009 118.699 118.700 0.013 0.000 2.270 128 N HA 0.094 4.896 4.740 0.104 0.000 0.198 128 N C 0.939 176.458 175.510 0.015 0.000 1.117 128 N CA 0.404 53.462 53.050 0.013 0.000 0.845 128 N CB 0.546 39.040 38.487 0.012 0.000 0.980 128 N HN 0.215 nan 8.380 nan 0.000 0.486 129 G N 1.162 109.973 108.800 0.018 0.000 2.143 129 G HA2 -0.328 3.694 3.960 0.104 0.000 0.248 129 G HA3 -0.328 3.694 3.960 0.104 0.000 0.248 129 G C 0.012 174.925 174.900 0.021 0.000 0.991 129 G CA -0.110 45.003 45.100 0.022 0.000 0.689 129 G HN 0.336 nan 8.290 nan 0.000 0.522 130 R N 0.742 121.254 120.500 0.019 0.000 2.428 130 R HA 0.555 4.957 4.340 0.104 0.000 0.294 130 R C 1.050 177.362 176.300 0.020 0.000 1.000 130 R CA 0.157 56.267 56.100 0.018 0.000 0.960 130 R CB 1.148 31.456 30.300 0.014 0.000 1.076 130 R HN 0.482 nan 8.270 nan 0.000 0.475 131 S N 2.984 118.697 115.700 0.021 0.000 2.563 131 S HA 0.113 4.645 4.470 0.104 0.000 0.284 131 S C 0.107 174.718 174.600 0.019 0.000 1.331 131 S CA -0.487 57.727 58.200 0.023 0.000 1.047 131 S CB 0.628 63.841 63.200 0.022 0.000 0.859 131 S HN 0.745 nan 8.310 nan 0.000 0.514 132 R N 0.384 120.896 120.500 0.021 0.000 2.836 132 R HA 0.594 4.996 4.340 0.104 0.000 0.269 132 R C -1.275 175.033 176.300 0.014 0.000 1.010 132 R CA -0.975 55.135 56.100 0.017 0.000 0.930 132 R CB 0.648 30.960 30.300 0.019 0.000 1.218 132 R HN 0.488 nan 8.270 nan 0.000 0.473 133 T N 2.241 116.801 114.554 0.009 0.000 2.794 133 T HA 0.260 4.672 4.350 0.104 0.000 0.296 133 T C 0.599 175.296 174.700 -0.005 0.000 0.949 133 T CA -0.362 61.739 62.100 0.002 0.000 1.101 133 T CB 0.234 69.102 68.868 -0.001 0.000 0.905 133 T HN 0.323 nan 8.240 nan 0.000 0.516 134 I N 7.116 127.678 120.570 -0.013 0.000 2.664 134 I HA 0.081 4.313 4.170 0.104 0.000 0.284 134 I C -1.475 174.604 176.117 -0.064 0.000 1.154 134 I CA -1.511 59.766 61.300 -0.039 0.000 1.402 134 I CB 0.209 38.185 38.000 -0.041 0.000 1.395 134 I HN 0.365 nan 8.210 nan 0.000 0.545 135 P HA 0.072 nan 4.420 nan 0.000 0.267 135 P C -0.113 177.114 177.300 -0.122 0.000 1.205 135 P CA -0.318 62.732 63.100 -0.083 0.000 0.765 135 P CB 0.943 32.607 31.700 -0.060 0.000 0.828 136 R N 1.116 121.573 120.500 -0.072 0.000 2.240 136 R HA -0.010 4.392 4.340 0.104 0.000 0.203 136 R C 1.072 177.342 176.300 -0.050 0.000 1.011 136 R CA 0.672 56.733 56.100 -0.064 0.000 1.007 136 R CB -0.324 29.953 30.300 -0.038 0.000 0.911 136 R HN 0.589 nan 8.270 nan 0.000 0.468 137 E N 1.515 121.694 120.200 -0.035 0.000 2.289 137 E HA 0.015 4.427 4.350 0.104 0.000 0.278 137 E C -0.721 175.882 176.600 0.005 0.000 1.032 137 E CA -0.220 56.174 56.400 -0.010 0.000 0.854 137 E CB 0.267 29.968 29.700 0.002 0.000 1.046 137 E HN 0.204 nan 8.360 nan 0.000 0.409 138 N N 2.284 120.996 118.700 0.021 0.000 2.725 138 N HA -0.228 4.574 4.740 0.104 0.000 0.251 138 N C -0.846 174.735 175.510 0.118 0.000 1.031 138 N CA 0.491 53.576 53.050 0.058 0.000 0.720 138 N CB -0.941 37.585 38.487 0.065 0.000 0.930 138 N HN 0.558 nan 8.380 nan 0.000 0.543 139 N N 1.357 120.080 118.700 0.037 0.000 2.716 139 N HA 0.081 4.883 4.740 0.104 0.000 0.253 139 N C 1.012 176.531 175.510 0.015 0.000 1.170 139 N CA -0.463 52.574 53.050 -0.022 0.000 0.807 139 N CB 0.793 39.044 38.487 -0.393 0.000 1.183 139 N HN 0.312 nan 8.380 nan 0.000 0.524 140 Q N 0.591 120.447 119.800 0.094 0.000 2.432 140 Q HA 0.029 4.431 4.340 0.104 0.000 0.205 140 Q C 0.029 176.056 176.000 0.045 0.000 0.945 140 Q CA 0.876 56.709 55.803 0.051 0.000 0.924 140 Q CB 0.263 29.028 28.738 0.045 0.000 1.016 140 Q HN 0.281 nan 8.270 nan 0.000 0.503 141 E N 1.467 121.715 120.200 0.081 0.000 2.072 141 E HA -0.120 4.292 4.350 0.104 0.000 0.190 141 E C 1.762 178.368 176.600 0.009 0.000 0.982 141 E CA 0.802 57.234 56.400 0.054 0.000 0.803 141 E CB -0.210 29.550 29.700 0.101 0.000 0.755 141 E HN 0.232 nan 8.360 nan 0.000 0.453 142 L N 1.386 122.593 121.223 -0.027 0.000 2.012 142 L HA -0.213 4.189 4.340 0.104 0.000 0.210 142 L C 2.154 179.010 176.870 -0.024 0.000 1.073 142 L CA 2.008 56.821 54.840 -0.045 0.000 0.748 142 L CB -0.483 41.520 42.059 -0.094 0.000 0.891 142 L HN 0.154 nan 8.230 nan 0.000 0.431 143 E N -0.510 119.678 120.200 -0.019 0.000 2.070 143 E HA -0.329 4.083 4.350 0.104 0.000 0.197 143 E C 2.298 178.896 176.600 -0.003 0.000 1.004 143 E CA 1.770 58.165 56.400 -0.010 0.000 0.805 143 E CB -0.180 29.517 29.700 -0.004 0.000 0.744 143 E HN 0.499 nan 8.360 nan 0.000 0.451 144 K N -0.037 120.364 120.400 0.001 0.000 2.032 144 K HA -0.205 4.178 4.320 0.104 0.000 0.209 144 K C 2.038 178.639 176.600 0.002 0.000 1.048 144 K CA 1.421 57.710 56.287 0.003 0.000 0.927 144 K CB -0.219 32.284 32.500 0.006 0.000 0.712 144 K HN 0.160 nan 8.250 nan 0.000 0.441 145 A N 1.191 124.012 122.820 0.002 0.000 1.898 145 A HA -0.088 4.295 4.320 0.104 0.000 0.216 145 A C 2.120 179.707 177.584 0.005 0.000 1.181 145 A CA 1.225 53.265 52.037 0.005 0.000 0.620 145 A CB -0.528 18.475 19.000 0.005 0.000 0.819 145 A HN 0.335 nan 8.150 nan 0.000 0.442 146 L N -0.807 120.416 121.223 0.000 0.000 2.201 146 L HA -0.138 4.264 4.340 0.104 0.000 0.212 146 L C 3.031 179.901 176.870 0.001 0.000 1.105 146 L CA 0.736 55.577 54.840 0.000 0.000 0.775 146 L CB -0.622 41.434 42.059 -0.004 0.000 0.913 146 L HN 0.436 nan 8.230 nan 0.000 0.440 147 A N 0.809 123.629 122.820 0.001 0.000 1.865 147 A HA -0.184 4.199 4.320 0.104 0.000 0.217 147 A C 2.242 179.827 177.584 0.003 0.000 1.191 147 A CA 1.604 53.641 52.037 0.001 0.000 0.623 147 A CB -0.719 18.281 19.000 0.001 0.000 0.826 147 A HN 0.373 nan 8.150 nan 0.000 0.444 148 L N -0.838 120.388 121.223 0.004 0.000 2.093 148 L HA -0.124 4.278 4.340 0.104 0.000 0.208 148 L C 2.467 179.342 176.870 0.008 0.000 1.085 148 L CA 1.014 55.857 54.840 0.006 0.000 0.755 148 L CB -0.616 41.448 42.059 0.008 0.000 0.904 148 L HN 0.343 nan 8.230 nan 0.000 0.435 149 I N -0.595 119.981 120.570 0.009 0.000 2.226 149 I HA -0.303 3.929 4.170 0.104 0.000 0.245 149 I C 2.829 178.950 176.117 0.007 0.000 1.100 149 I CA 1.094 62.400 61.300 0.010 0.000 1.374 149 I CB -0.305 37.701 38.000 0.011 0.000 1.057 149 I HN 0.170 nan 8.210 nan 0.000 0.413 150 S N 0.313 116.016 115.700 0.005 0.000 2.392 150 S HA -0.265 4.267 4.470 0.104 0.000 0.232 150 S C 1.867 176.469 174.600 0.003 0.000 1.041 150 S CA 1.824 60.026 58.200 0.003 0.000 1.026 150 S CB -0.261 62.941 63.200 0.002 0.000 0.845 150 S HN 0.483 nan 8.310 nan 0.000 0.465 151 E N 0.310 120.513 120.200 0.004 0.000 2.150 151 E HA -0.043 4.369 4.350 0.104 0.000 0.193 151 E C 0.615 177.218 176.600 0.004 0.000 0.985 151 E CA 0.377 56.779 56.400 0.003 0.000 0.814 151 E CB -0.063 29.639 29.700 0.003 0.000 0.752 151 E HN 0.541 nan 8.360 nan 0.000 0.466 152 Q N 0.000 119.804 119.800 0.006 0.000 2.315 152 Q HA 0.000 4.402 4.340 0.104 0.000 0.214 152 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 152 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481