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 1di0_1_C DATA FIRST_RESID 12 DATA SEQUENCE SFKIAFIQAR WHADIVDEAR KSFVAELAAK TGGSVEVEIF DVPGAYEIPL DATA SEQUENCE HAKTLARTGR YAAIVGAAFV IDGGIYDHDF VATAVINGMM QVQLETEVPV DATA SEQUENCE LSVVLTPHHS KEHHDFFHAH FKVKGVEAAH AALQIVSERS RIA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.713 174.600 0.188 0.000 1.055 12 S CA 0.000 58.213 58.200 0.022 0.000 1.107 12 S CB 0.000 63.231 63.200 0.051 0.000 0.593 13 F N 0.882 120.855 119.950 0.039 0.000 2.799 13 F HA 0.727 5.254 4.527 -0.000 0.000 0.316 13 F C -1.418 174.433 175.800 0.084 0.000 1.155 13 F CA -1.266 56.764 58.000 0.049 0.000 0.916 13 F CB 0.454 39.486 39.000 0.053 0.000 1.294 13 F HN 0.243 nan 8.300 nan 0.000 0.447 14 K N 1.511 122.142 120.400 0.386 0.000 2.118 14 K HA 0.791 5.111 4.320 0.000 0.000 0.254 14 K C -1.236 175.700 176.600 0.560 0.000 0.961 14 K CA -0.529 55.978 56.287 0.366 0.000 0.876 14 K CB 2.046 34.711 32.500 0.276 0.000 1.077 14 K HN 0.649 nan 8.250 nan 0.000 0.440 15 I N 1.710 122.587 120.570 0.511 0.000 2.466 15 I HA 0.356 4.526 4.170 0.000 0.000 0.289 15 I C -0.752 175.578 176.117 0.355 0.000 1.026 15 I CA -0.948 60.630 61.300 0.462 0.000 1.078 15 I CB 2.043 40.326 38.000 0.472 0.000 1.249 15 I HN 0.639 nan 8.210 nan 0.000 0.429 16 A N 6.511 129.355 122.820 0.039 0.000 2.289 16 A HA 0.557 4.877 4.320 0.000 0.000 0.298 16 A C -1.131 176.495 177.584 0.070 0.000 1.208 16 A CA -0.169 51.790 52.037 -0.128 0.000 0.845 16 A CB 0.286 18.747 19.000 -0.898 0.000 1.125 16 A HN 0.607 nan 8.150 nan 0.000 0.517 17 F N 3.798 123.794 119.950 0.076 0.000 2.382 17 F HA 0.556 5.083 4.527 0.000 0.000 0.361 17 F C -0.473 175.377 175.800 0.083 0.000 1.109 17 F CA -0.651 57.334 58.000 -0.026 0.000 1.031 17 F CB 0.857 39.814 39.000 -0.072 0.000 1.234 17 F HN 0.445 nan 8.300 nan 0.000 0.445 18 I N 6.589 127.094 120.570 -0.108 0.000 2.297 18 I HA 0.213 4.383 4.170 0.000 0.000 0.291 18 I C -0.714 175.359 176.117 -0.073 0.000 1.033 18 I CA -0.353 60.952 61.300 0.008 0.000 1.253 18 I CB 1.027 38.989 38.000 -0.062 0.000 1.396 18 I HN 0.556 nan 8.210 nan 0.000 0.476 19 Q N 6.029 125.893 119.800 0.105 0.000 2.340 19 Q HA 0.793 5.133 4.340 0.000 0.000 0.268 19 Q C -1.006 175.051 176.000 0.094 0.000 1.031 19 Q CA -0.991 54.886 55.803 0.123 0.000 0.804 19 Q CB 2.324 31.247 28.738 0.307 0.000 1.286 19 Q HN 0.638 nan 8.270 nan 0.000 0.448 20 A N 2.633 125.506 122.820 0.088 0.000 2.371 20 A HA 0.301 4.621 4.320 0.000 0.000 0.257 20 A C 0.532 178.190 177.584 0.122 0.000 1.089 20 A CA -0.590 51.507 52.037 0.099 0.000 0.794 20 A CB 0.427 19.505 19.000 0.130 0.000 1.029 20 A HN 0.807 nan 8.150 nan 0.000 0.488 21 R N 0.315 120.888 120.500 0.121 0.000 2.265 21 R HA -0.009 4.331 4.340 0.000 0.000 0.194 21 R C -0.234 176.149 176.300 0.138 0.000 0.931 21 R CA -0.137 56.025 56.100 0.103 0.000 1.032 21 R CB -0.249 30.093 30.300 0.070 0.000 0.980 21 R HN 0.793 nan 8.270 nan 0.000 0.497 22 W N 3.596 124.905 121.300 0.015 0.000 2.322 22 W HA -0.042 4.618 4.660 0.000 0.000 0.328 22 W C 0.406 176.969 176.519 0.072 0.000 1.395 22 W CA 0.894 58.247 57.345 0.014 0.000 1.267 22 W CB 0.089 29.591 29.460 0.071 0.000 1.259 22 W HN 0.353 nan 8.180 nan 0.000 0.560 23 H N 2.936 121.753 119.070 -0.422 0.000 2.862 23 H HA -0.244 4.312 4.556 0.000 0.000 0.290 23 H C 1.487 176.641 175.328 -0.291 0.000 1.211 23 H CA 0.873 56.656 56.048 -0.441 0.000 1.140 23 H CB -1.506 27.942 29.762 -0.523 0.000 1.341 23 H HN 0.663 nan 8.280 nan 0.000 0.392 24 A N 0.939 123.676 122.820 -0.139 0.000 1.997 24 A HA -0.269 4.051 4.320 0.000 0.000 0.221 24 A C 2.328 179.832 177.584 -0.133 0.000 1.172 24 A CA 2.087 54.071 52.037 -0.089 0.000 0.645 24 A CB -0.284 18.686 19.000 -0.050 0.000 0.813 24 A HN 0.738 nan 8.150 nan 0.000 0.454 25 D N 0.072 120.388 120.400 -0.139 0.000 2.149 25 D HA -0.195 4.445 4.640 0.000 0.000 0.198 25 D C 1.828 177.935 176.300 -0.320 0.000 0.990 25 D CA 1.667 55.611 54.000 -0.094 0.000 0.839 25 D CB -0.390 40.437 40.800 0.045 0.000 0.948 25 D HN 0.561 nan 8.370 nan 0.000 0.460 26 I N 0.361 120.588 120.570 -0.571 0.000 2.296 26 I HA -0.182 3.988 4.170 0.000 0.000 0.242 26 I C 2.748 178.398 176.117 -0.778 0.000 1.087 26 I CA 0.312 60.996 61.300 -1.026 0.000 1.393 26 I CB -0.054 37.111 38.000 -1.391 0.000 1.093 26 I HN -0.130 nan 8.210 nan 0.000 0.421 27 V N 0.994 120.579 119.914 -0.548 0.000 2.380 27 V HA -0.336 3.784 4.120 0.000 0.000 0.251 27 V C 2.040 178.145 176.094 0.019 0.000 1.063 27 V CA 1.973 64.185 62.300 -0.147 0.000 1.055 27 V CB -0.784 31.058 31.823 0.032 0.000 0.657 27 V HN 0.421 nan 8.190 nan 0.000 0.455 28 D N -0.341 120.022 120.400 -0.061 0.000 2.158 28 D HA -0.209 4.431 4.640 0.000 0.000 0.197 28 D C 2.187 178.488 176.300 0.001 0.000 0.995 28 D CA 1.417 55.408 54.000 -0.015 0.000 0.846 28 D CB -0.150 40.631 40.800 -0.031 0.000 0.941 28 D HN 0.479 nan 8.370 nan 0.000 0.456 29 E N 0.356 120.539 120.200 -0.028 0.000 2.118 29 E HA -0.137 4.213 4.350 0.000 0.000 0.195 29 E C 1.918 178.577 176.600 0.099 0.000 0.992 29 E CA 1.302 57.722 56.400 0.033 0.000 0.804 29 E CB -0.260 29.445 29.700 0.009 0.000 0.741 29 E HN 0.251 nan 8.360 nan 0.000 0.458 30 A N 0.370 123.308 122.820 0.197 0.000 1.929 30 A HA -0.155 4.165 4.320 0.000 0.000 0.216 30 A C 2.180 179.861 177.584 0.161 0.000 1.176 30 A CA 1.611 53.789 52.037 0.235 0.000 0.628 30 A CB -0.475 18.746 19.000 0.369 0.000 0.816 30 A HN 0.211 nan 8.150 nan 0.000 0.444 31 R N 0.057 120.583 120.500 0.044 0.000 2.066 31 R HA -0.123 4.217 4.340 0.000 0.000 0.232 31 R C 2.028 178.202 176.300 -0.211 0.000 1.131 31 R CA 1.724 57.590 56.100 -0.391 0.000 0.955 31 R CB -0.283 29.740 30.300 -0.462 0.000 0.851 31 R HN 0.452 nan 8.270 nan 0.000 0.432 32 K N 0.086 120.435 120.400 -0.086 0.000 2.044 32 K HA -0.166 4.154 4.320 0.000 0.000 0.210 32 K C 2.252 178.836 176.600 -0.028 0.000 1.049 32 K CA 1.812 58.068 56.287 -0.052 0.000 0.927 32 K CB -0.316 32.172 32.500 -0.019 0.000 0.713 32 K HN 0.163 nan 8.250 nan 0.000 0.443 33 S N 0.524 116.231 115.700 0.011 0.000 2.368 33 S HA -0.158 4.312 4.470 0.000 0.000 0.224 33 S C 1.823 176.429 174.600 0.009 0.000 1.029 33 S CA 0.883 59.094 58.200 0.017 0.000 0.988 33 S CB -0.299 62.929 63.200 0.047 0.000 0.838 33 S HN 0.335 nan 8.310 nan 0.000 0.462 34 F N 2.023 121.910 119.950 -0.104 0.000 2.113 34 F HA -0.021 4.506 4.527 0.000 0.000 0.297 34 F C 2.140 177.870 175.800 -0.118 0.000 1.103 34 F CA 1.625 59.568 58.000 -0.095 0.000 1.248 34 F CB -0.613 38.347 39.000 -0.066 0.000 0.999 34 F HN 0.066 nan 8.300 nan 0.000 0.475 35 V N 0.504 120.380 119.914 -0.062 0.000 2.407 35 V HA -0.293 3.827 4.120 0.000 0.000 0.248 35 V C 2.676 178.674 176.094 -0.160 0.000 1.055 35 V CA 1.702 63.923 62.300 -0.132 0.000 1.049 35 V CB -1.527 30.246 31.823 -0.083 0.000 0.662 35 V HN 0.497 nan 8.190 nan 0.000 0.455 36 A N -0.766 121.982 122.820 -0.121 0.000 1.855 36 A HA -0.195 4.125 4.320 0.000 0.000 0.215 36 A C 2.290 179.801 177.584 -0.122 0.000 1.191 36 A CA 1.577 53.556 52.037 -0.097 0.000 0.613 36 A CB -0.502 18.459 19.000 -0.065 0.000 0.829 36 A HN 0.465 nan 8.150 nan 0.000 0.442 37 E N -0.188 119.918 120.200 -0.157 0.000 2.085 37 E HA -0.157 4.193 4.350 0.000 0.000 0.194 37 E C 2.038 178.523 176.600 -0.192 0.000 0.994 37 E CA 0.761 57.063 56.400 -0.163 0.000 0.801 37 E CB -0.289 29.273 29.700 -0.229 0.000 0.743 37 E HN 0.528 nan 8.360 nan 0.000 0.453 38 L N 0.226 121.262 121.223 -0.311 0.000 2.079 38 L HA -0.215 4.125 4.340 0.000 0.000 0.210 38 L C 2.405 179.168 176.870 -0.178 0.000 1.081 38 L CA 1.478 56.137 54.840 -0.300 0.000 0.752 38 L CB -0.710 41.079 42.059 -0.450 0.000 0.896 38 L HN 0.078 nan 8.230 nan 0.000 0.433 39 A N -0.429 122.302 122.820 -0.147 0.000 1.873 39 A HA -0.126 4.194 4.320 0.000 0.000 0.215 39 A C 2.509 180.048 177.584 -0.074 0.000 1.186 39 A CA 1.596 53.573 52.037 -0.099 0.000 0.616 39 A CB -0.650 18.301 19.000 -0.082 0.000 0.823 39 A HN 0.447 nan 8.150 nan 0.000 0.442 40 A N -0.145 122.636 122.820 -0.065 0.000 1.849 40 A HA -0.230 4.090 4.320 0.000 0.000 0.217 40 A C 2.045 179.612 177.584 -0.029 0.000 1.202 40 A CA 2.413 54.427 52.037 -0.038 0.000 0.629 40 A CB -0.548 18.438 19.000 -0.024 0.000 0.834 40 A HN 0.380 nan 8.150 nan 0.000 0.447 41 K N -0.791 119.594 120.400 -0.025 0.000 2.442 41 K HA -0.061 4.259 4.320 0.000 0.000 0.198 41 K C 1.613 178.197 176.600 -0.027 0.000 1.044 41 K CA 1.637 57.919 56.287 -0.008 0.000 0.948 41 K CB -0.130 32.385 32.500 0.025 0.000 0.762 41 K HN 0.771 nan 8.250 nan 0.000 0.472 42 T N -6.406 108.115 114.554 -0.055 0.000 2.986 42 T HA 0.362 4.712 4.350 0.000 0.000 0.264 42 T C 1.342 176.005 174.700 -0.061 0.000 0.964 42 T CA 0.379 62.440 62.100 -0.065 0.000 0.895 42 T CB 0.781 69.578 68.868 -0.118 0.000 1.163 42 T HN 0.186 nan 8.240 nan 0.000 0.517 43 G N 1.426 110.192 108.800 -0.056 0.000 4.890 43 G HA2 0.055 4.015 3.960 0.000 0.000 0.221 43 G HA3 0.055 4.015 3.960 0.000 0.000 0.221 43 G C 0.868 175.733 174.900 -0.058 0.000 1.472 43 G CA 0.233 45.304 45.100 -0.048 0.000 0.962 43 G HN 1.701 nan 8.290 nan 0.000 0.671 44 G N -1.042 107.716 108.800 -0.071 0.000 4.665 44 G HA2 0.440 4.400 3.960 0.000 0.000 0.219 44 G HA3 0.440 4.400 3.960 0.000 0.000 0.219 44 G C 1.050 175.899 174.900 -0.085 0.000 0.664 44 G CA 1.355 46.412 45.100 -0.073 0.000 0.907 44 G HN 1.889 nan 8.290 nan 0.000 0.689 45 S N -0.304 115.336 115.700 -0.100 0.000 2.607 45 S HA 0.324 4.794 4.470 0.000 0.000 0.224 45 S C 0.544 175.019 174.600 -0.208 0.000 0.969 45 S CA 0.280 58.411 58.200 -0.115 0.000 0.927 45 S CB 0.555 63.699 63.200 -0.093 0.000 0.772 45 S HN 0.342 nan 8.310 nan 0.000 0.533 46 V N 3.302 123.060 119.914 -0.260 0.000 2.349 46 V HA 0.348 4.468 4.120 0.000 0.000 0.284 46 V C -0.313 175.665 176.094 -0.193 0.000 1.014 46 V CA -0.884 61.172 62.300 -0.406 0.000 0.826 46 V CB 1.335 32.812 31.823 -0.577 0.000 1.009 46 V HN 0.527 nan 8.190 nan 0.000 0.431 47 E N 4.633 124.775 120.200 -0.097 0.000 2.204 47 E HA 0.700 5.050 4.350 0.000 0.000 0.276 47 E C -1.248 175.407 176.600 0.092 0.000 0.974 47 E CA -0.791 55.606 56.400 -0.006 0.000 0.815 47 E CB 2.393 32.101 29.700 0.013 0.000 1.119 47 E HN 0.299 nan 8.360 nan 0.000 0.393 48 V N 2.613 122.594 119.914 0.111 0.000 2.394 48 V HA 0.205 4.325 4.120 0.000 0.000 0.282 48 V C -0.069 176.128 176.094 0.172 0.000 1.031 48 V CA -0.679 61.745 62.300 0.208 0.000 0.881 48 V CB 1.047 33.007 31.823 0.227 0.000 0.982 48 V HN 0.698 nan 8.190 nan 0.000 0.451 49 E N 3.760 124.101 120.200 0.235 0.000 2.191 49 E HA 0.526 4.876 4.350 0.000 0.000 0.278 49 E C -1.230 175.394 176.600 0.040 0.000 0.972 49 E CA -0.819 55.647 56.400 0.110 0.000 0.804 49 E CB 2.352 32.206 29.700 0.256 0.000 1.110 49 E HN 0.410 nan 8.360 nan 0.000 0.394 50 I N 2.744 123.212 120.570 -0.169 0.000 2.392 50 I HA 0.280 4.450 4.170 0.000 0.000 0.295 50 I C -0.797 175.144 176.117 -0.294 0.000 0.985 50 I CA -0.232 61.032 61.300 -0.060 0.000 1.221 50 I CB 0.485 38.466 38.000 -0.031 0.000 1.366 50 I HN 0.362 nan 8.210 nan 0.000 0.467 51 F N 3.810 123.837 119.950 0.129 0.000 2.507 51 F HA 0.449 4.976 4.527 -0.000 0.000 0.325 51 F C 0.114 175.954 175.800 0.066 0.000 1.116 51 F CA -0.928 57.138 58.000 0.111 0.000 0.930 51 F CB 1.317 40.413 39.000 0.161 0.000 1.146 51 F HN 0.330 nan 8.300 nan 0.000 0.447 52 D N 1.803 122.308 120.400 0.175 0.000 2.229 52 D HA 0.601 5.242 4.640 0.000 0.000 0.249 52 D C -0.876 175.412 176.300 -0.020 0.000 1.027 52 D CA -0.126 53.921 54.000 0.079 0.000 0.923 52 D CB 2.679 43.510 40.800 0.052 0.000 1.174 52 D HN 0.245 nan 8.370 nan 0.000 0.443 53 V N 2.493 122.379 119.914 -0.047 0.000 2.932 53 V HA 0.155 4.275 4.120 0.000 0.000 0.307 53 V C -1.798 174.280 176.094 -0.028 0.000 1.147 53 V CA -1.617 60.605 62.300 -0.129 0.000 0.951 53 V CB 2.596 34.281 31.823 -0.230 0.000 1.031 53 V HN 0.302 nan 8.190 nan 0.000 0.426 54 P HA 0.007 nan 4.420 nan 0.000 0.213 54 P C 0.459 177.798 177.300 0.064 0.000 1.170 54 P CA 1.661 64.781 63.100 0.033 0.000 0.902 54 P CB 0.201 31.914 31.700 0.021 0.000 0.789 55 G N -3.283 105.542 108.800 0.042 0.000 2.949 55 G HA2 0.490 4.450 3.960 0.000 0.000 0.285 55 G HA3 0.490 4.450 3.960 0.000 0.000 0.285 55 G C 0.570 175.502 174.900 0.054 0.000 1.395 55 G CA 0.038 45.170 45.100 0.054 0.000 0.901 55 G HN 0.106 nan 8.290 nan 0.000 0.519 56 A N -1.061 121.794 122.820 0.058 0.000 1.933 56 A HA -0.059 4.261 4.320 0.000 0.000 0.218 56 A C 1.976 179.602 177.584 0.069 0.000 1.175 56 A CA 1.952 54.020 52.037 0.053 0.000 0.628 56 A CB -0.784 18.244 19.000 0.047 0.000 0.814 56 A HN 0.732 nan 8.150 nan 0.000 0.444 57 Y N 0.630 120.900 120.300 -0.050 0.000 2.403 57 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 57 Y C 1.766 177.646 175.900 -0.034 0.000 1.143 57 Y CA 1.874 59.949 58.100 -0.042 0.000 1.257 57 Y CB -0.013 38.419 38.460 -0.047 0.000 0.984 57 Y HN 0.385 nan 8.280 nan 0.000 0.550 58 E N -0.522 119.702 120.200 0.040 0.000 2.478 58 E HA 0.017 4.367 4.350 0.000 0.000 0.194 58 E C 2.013 178.581 176.600 -0.054 0.000 1.045 58 E CA 0.348 56.736 56.400 -0.021 0.000 0.868 58 E CB -0.168 29.518 29.700 -0.023 0.000 0.885 58 E HN 0.512 nan 8.360 nan 0.000 0.505 59 I N 1.137 121.672 120.570 -0.059 0.000 2.179 59 I HA -0.190 3.980 4.170 0.000 0.000 0.242 59 I C -0.762 175.319 176.117 -0.060 0.000 1.088 59 I CA 1.096 62.362 61.300 -0.057 0.000 1.357 59 I CB -1.234 36.725 38.000 -0.068 0.000 1.051 59 I HN 0.097 nan 8.210 nan 0.000 0.409 60 P HA -0.206 nan 4.420 nan 0.000 0.216 60 P C 1.832 179.084 177.300 -0.080 0.000 1.153 60 P CA 1.276 64.314 63.100 -0.103 0.000 0.858 60 P CB 0.002 31.617 31.700 -0.141 0.000 0.789 61 L N -1.758 119.424 121.223 -0.068 0.000 2.093 61 L HA -0.131 4.209 4.340 0.000 0.000 0.208 61 L C 2.242 179.096 176.870 -0.027 0.000 1.085 61 L CA 1.977 56.790 54.840 -0.046 0.000 0.755 61 L CB -1.405 40.636 42.059 -0.029 0.000 0.904 61 L HN -0.036 nan 8.230 nan 0.000 0.435 62 H N -0.442 118.563 119.070 -0.110 0.000 2.293 62 H HA -0.048 4.508 4.556 0.000 0.000 0.300 62 H C 2.200 177.419 175.328 -0.182 0.000 1.082 62 H CA 1.851 57.818 56.048 -0.134 0.000 1.308 62 H CB -0.240 29.450 29.762 -0.120 0.000 1.375 62 H HN 0.448 nan 8.280 nan 0.000 0.495 63 A N 0.737 123.506 122.820 -0.085 0.000 1.892 63 A HA -0.289 4.031 4.320 0.000 0.000 0.218 63 A C 2.265 179.767 177.584 -0.136 0.000 1.188 63 A CA 2.183 54.135 52.037 -0.142 0.000 0.631 63 A CB -0.670 18.262 19.000 -0.114 0.000 0.822 63 A HN 0.483 nan 8.150 nan 0.000 0.447 64 K N -1.189 119.147 120.400 -0.106 0.000 2.057 64 K HA -0.145 4.175 4.320 0.000 0.000 0.207 64 K C 2.065 178.603 176.600 -0.104 0.000 1.049 64 K CA 1.912 58.145 56.287 -0.089 0.000 0.931 64 K CB -0.358 32.099 32.500 -0.072 0.000 0.714 64 K HN 0.475 nan 8.250 nan 0.000 0.440 65 T N 1.737 116.204 114.554 -0.145 0.000 2.708 65 T HA -0.118 4.232 4.350 0.000 0.000 0.266 65 T C 1.806 176.414 174.700 -0.154 0.000 1.037 65 T CA 1.385 63.392 62.100 -0.156 0.000 1.146 65 T CB -0.138 68.598 68.868 -0.220 0.000 0.865 65 T HN 0.139 nan 8.240 nan 0.000 0.435 66 L N 0.787 121.870 121.223 -0.234 0.000 2.005 66 L HA -0.065 4.275 4.340 0.000 0.000 0.207 66 L C 3.117 179.986 176.870 -0.002 0.000 1.072 66 L CA 1.282 56.009 54.840 -0.188 0.000 0.744 66 L CB -0.797 40.961 42.059 -0.502 0.000 0.895 66 L HN 0.227 nan 8.230 nan 0.000 0.433 67 A N -0.016 122.778 122.820 -0.044 0.000 1.927 67 A HA -0.295 4.025 4.320 0.000 0.000 0.220 67 A C 2.310 179.908 177.584 0.023 0.000 1.185 67 A CA 2.069 54.118 52.037 0.019 0.000 0.639 67 A CB -0.575 18.411 19.000 -0.024 0.000 0.820 67 A HN 0.258 nan 8.150 nan 0.000 0.451 68 R N -0.122 120.372 120.500 -0.010 0.000 2.237 68 R HA -0.056 4.284 4.340 0.000 0.000 0.219 68 R C 2.134 178.434 176.300 -0.000 0.000 1.080 68 R CA 1.539 57.633 56.100 -0.011 0.000 0.995 68 R CB -0.898 29.386 30.300 -0.027 0.000 0.875 68 R HN 0.740 nan 8.270 nan 0.000 0.462 69 T N -3.934 110.632 114.554 0.019 0.000 3.113 69 T HA 0.068 4.418 4.350 0.000 0.000 0.263 69 T C 1.578 176.269 174.700 -0.015 0.000 1.143 69 T CA 0.748 62.855 62.100 0.011 0.000 1.090 69 T CB -0.106 68.785 68.868 0.039 0.000 0.922 69 T HN 0.342 nan 8.240 nan 0.000 0.521 70 G N 1.890 110.686 108.800 -0.006 0.000 2.228 70 G HA2 -0.382 3.578 3.960 0.000 0.000 0.270 70 G HA3 -0.382 3.578 3.960 0.000 0.000 0.270 70 G C 1.180 176.026 174.900 -0.091 0.000 0.976 70 G CA 0.556 45.637 45.100 -0.030 0.000 0.636 70 G HN 0.575 nan 8.290 nan 0.000 0.542 71 R N -1.024 119.351 120.500 -0.207 0.000 2.193 71 R HA 0.151 4.491 4.340 0.000 0.000 0.213 71 R C 0.247 176.204 176.300 -0.571 0.000 1.055 71 R CA 0.907 56.728 56.100 -0.465 0.000 0.995 71 R CB 0.058 29.891 30.300 -0.778 0.000 0.893 71 R HN 0.526 nan 8.270 nan 0.000 0.459 72 Y N -1.477 118.857 120.300 0.056 0.000 2.409 72 Y HA 0.395 4.945 4.550 -0.000 0.000 0.339 72 Y C 0.817 176.750 175.900 0.055 0.000 1.033 72 Y CA -0.828 57.324 58.100 0.086 0.000 1.094 72 Y CB 1.540 40.052 38.460 0.087 0.000 1.210 72 Y HN -0.183 nan 8.280 nan 0.000 0.456 73 A N 1.758 124.718 122.820 0.233 0.000 2.132 73 A HA 0.622 4.942 4.320 0.000 0.000 0.213 73 A C 0.643 178.267 177.584 0.067 0.000 1.154 73 A CA 0.930 52.989 52.037 0.037 0.000 0.753 73 A CB -0.163 18.693 19.000 -0.240 0.000 0.826 73 A HN 0.847 nan 8.150 nan 0.000 0.469 74 A N -0.983 121.945 122.820 0.180 0.000 2.590 74 A HA 0.610 4.930 4.320 0.000 0.000 0.296 74 A C -1.298 176.351 177.584 0.108 0.000 1.050 74 A CA -0.468 51.644 52.037 0.124 0.000 0.697 74 A CB 0.429 19.513 19.000 0.139 0.000 1.277 74 A HN 0.226 nan 8.150 nan 0.000 0.411 75 I N 1.182 121.756 120.570 0.007 0.000 2.509 75 I HA 0.589 4.759 4.170 0.000 0.000 0.293 75 I C -0.756 175.277 176.117 -0.139 0.000 1.020 75 I CA -1.164 60.081 61.300 -0.092 0.000 1.088 75 I CB 2.158 40.070 38.000 -0.145 0.000 1.267 75 I HN 0.363 nan 8.210 nan 0.000 0.430 76 V N 3.878 123.635 119.914 -0.261 0.000 2.495 76 V HA 0.669 4.789 4.120 0.000 0.000 0.298 76 V C 0.283 176.025 176.094 -0.587 0.000 1.031 76 V CA -0.495 61.525 62.300 -0.467 0.000 0.871 76 V CB 1.736 33.112 31.823 -0.744 0.000 0.988 76 V HN 0.909 nan 8.190 nan 0.000 0.432 77 G N 2.963 111.493 108.800 -0.450 0.000 2.487 77 G HA2 0.726 4.686 3.960 0.000 0.000 0.314 77 G HA3 0.726 4.686 3.960 0.000 0.000 0.314 77 G C -0.637 174.051 174.900 -0.354 0.000 1.267 77 G CA -0.287 44.597 45.100 -0.360 0.000 0.937 77 G HN 1.090 nan 8.290 nan 0.000 0.481 78 A N 1.164 123.782 122.820 -0.335 0.000 2.356 78 A HA 1.020 5.340 4.320 0.000 0.000 0.310 78 A C -0.078 177.540 177.584 0.057 0.000 1.075 78 A CA -0.083 51.870 52.037 -0.140 0.000 0.746 78 A CB 1.753 20.673 19.000 -0.134 0.000 1.221 78 A HN 2.164 nan 8.150 nan 0.000 0.443 79 A N 1.051 123.975 122.820 0.174 0.000 2.601 79 A HA 0.735 5.055 4.320 0.000 0.000 0.291 79 A C -1.741 176.085 177.584 0.404 0.000 1.075 79 A CA -0.427 51.758 52.037 0.247 0.000 0.671 79 A CB 0.681 19.770 19.000 0.149 0.000 1.277 79 A HN 1.619 nan 8.150 nan 0.000 0.417 80 F N 1.384 121.439 119.950 0.176 0.000 2.449 80 F HA 0.629 5.156 4.527 -0.000 0.000 0.342 80 F C -0.935 174.953 175.800 0.145 0.000 1.127 80 F CA -0.550 57.517 58.000 0.113 0.000 0.975 80 F CB 1.742 40.638 39.000 -0.174 0.000 1.146 80 F HN 0.341 nan 8.300 nan 0.000 0.444 81 V N 8.170 127.920 119.914 -0.274 0.000 2.326 81 V HA 0.230 4.350 4.120 0.000 0.000 0.281 81 V C -0.202 175.579 176.094 -0.522 0.000 1.015 81 V CA -0.773 61.373 62.300 -0.257 0.000 0.823 81 V CB 1.308 33.032 31.823 -0.165 0.000 1.009 81 V HN 0.590 nan 8.190 nan 0.000 0.436 82 I N 4.792 125.087 120.570 -0.458 0.000 2.308 82 I HA 0.317 4.487 4.170 0.000 0.000 0.293 82 I C -0.206 175.620 176.117 -0.485 0.000 1.078 82 I CA 0.324 61.315 61.300 -0.515 0.000 1.292 82 I CB 0.860 38.723 38.000 -0.228 0.000 1.423 82 I HN 0.634 nan 8.210 nan 0.000 0.493 83 D N 6.197 126.363 120.400 -0.390 0.000 2.225 83 D HA 0.644 5.284 4.640 0.000 0.000 0.248 83 D C -0.027 176.043 176.300 -0.384 0.000 1.096 83 D CA 0.508 54.355 54.000 -0.254 0.000 0.863 83 D CB 1.361 42.039 40.800 -0.203 0.000 1.156 83 D HN 0.892 nan 8.370 nan 0.000 0.450 84 G N 1.127 109.805 108.800 -0.203 0.000 2.885 84 G HA2 0.530 4.490 3.960 0.000 0.000 0.685 84 G HA3 0.530 4.490 3.960 0.000 0.000 0.685 84 G C -0.037 174.873 174.900 0.017 0.000 1.216 84 G CA -0.195 44.583 45.100 -0.538 0.000 0.790 84 G HN 1.224 nan 8.290 nan 0.000 0.631 85 G N 0.105 109.089 108.800 0.306 0.000 2.320 85 G HA2 0.445 4.405 3.960 0.000 0.000 0.274 85 G HA3 0.445 4.405 3.960 0.000 0.000 0.274 85 G C 0.712 175.760 174.900 0.247 0.000 1.324 85 G CA 0.114 45.413 45.100 0.333 0.000 0.957 85 G HN 1.321 nan 8.290 nan 0.000 0.481 86 I N -0.141 120.562 120.570 0.222 0.000 2.454 86 I HA 0.069 4.239 4.170 0.000 0.000 0.254 86 I C 0.871 176.862 176.117 -0.209 0.000 1.156 86 I CA 0.930 62.245 61.300 0.026 0.000 1.433 86 I CB -1.280 36.731 38.000 0.019 0.000 1.082 86 I HN 0.276 nan 8.210 nan 0.000 0.432 87 Y N 1.300 121.602 120.300 0.002 0.000 2.320 87 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 87 Y C 0.712 176.445 175.900 -0.278 0.000 1.055 87 Y CA -1.274 56.730 58.100 -0.161 0.000 1.143 87 Y CB 0.342 38.628 38.460 -0.290 0.000 1.193 87 Y HN -0.059 nan 8.280 nan 0.000 0.477 88 D N 2.021 122.335 120.400 -0.143 0.000 2.417 88 D HA 0.005 4.645 4.640 0.000 0.000 0.250 88 D C 0.003 176.149 176.300 -0.257 0.000 1.166 88 D CA 0.699 54.615 54.000 -0.141 0.000 0.881 88 D CB 0.483 41.252 40.800 -0.051 0.000 1.164 88 D HN 0.718 nan 8.370 nan 0.000 0.467 89 H N 0.416 119.432 119.070 -0.090 0.000 3.058 89 H HA 0.027 4.583 4.556 0.000 0.000 0.266 89 H C 1.154 176.403 175.328 -0.132 0.000 1.135 89 H CA -0.123 55.874 56.048 -0.084 0.000 1.174 89 H CB 0.737 30.425 29.762 -0.124 0.000 1.581 89 H HN 0.377 nan 8.280 nan 0.000 0.553 90 D N 0.718 121.034 120.400 -0.140 0.000 2.178 90 D HA -0.205 4.435 4.640 0.000 0.000 0.201 90 D C 1.510 177.726 176.300 -0.140 0.000 0.980 90 D CA 0.869 54.758 54.000 -0.184 0.000 0.842 90 D CB -0.625 40.014 40.800 -0.268 0.000 0.948 90 D HN 0.360 nan 8.370 nan 0.000 0.472 91 F N 1.041 120.987 119.950 -0.006 0.000 2.126 91 F HA -0.192 4.336 4.527 0.000 0.000 0.299 91 F C 2.775 178.589 175.800 0.024 0.000 1.096 91 F CA 0.840 58.840 58.000 -0.002 0.000 1.255 91 F CB -0.441 38.546 39.000 -0.021 0.000 0.997 91 F HN -0.135 nan 8.300 nan 0.000 0.479 92 V N 0.121 120.156 119.914 0.201 0.000 2.270 92 V HA -0.313 3.807 4.120 0.000 0.000 0.245 92 V C 2.618 178.790 176.094 0.129 0.000 1.043 92 V CA 1.731 64.133 62.300 0.170 0.000 1.014 92 V CB -1.336 30.540 31.823 0.088 0.000 0.645 92 V HN 0.381 nan 8.190 nan 0.000 0.447 93 A N -0.244 122.607 122.820 0.052 0.000 1.915 93 A HA -0.341 3.979 4.320 0.000 0.000 0.220 93 A C 2.386 179.980 177.584 0.017 0.000 1.198 93 A CA 3.004 55.044 52.037 0.005 0.000 0.647 93 A CB -1.262 17.711 19.000 -0.045 0.000 0.825 93 A HN 0.516 nan 8.150 nan 0.000 0.456 94 T N -0.082 114.492 114.554 0.033 0.000 2.684 94 T HA -0.033 4.317 4.350 0.000 0.000 0.267 94 T C 2.218 176.948 174.700 0.049 0.000 1.036 94 T CA 1.842 63.965 62.100 0.039 0.000 1.148 94 T CB -0.504 68.399 68.868 0.058 0.000 0.863 94 T HN 0.666 nan 8.240 nan 0.000 0.436 95 A N 0.705 123.580 122.820 0.091 0.000 1.933 95 A HA -0.043 4.277 4.320 0.000 0.000 0.218 95 A C 2.559 180.138 177.584 -0.008 0.000 1.175 95 A CA 1.354 53.431 52.037 0.067 0.000 0.628 95 A CB -0.872 18.225 19.000 0.162 0.000 0.814 95 A HN 0.375 nan 8.150 nan 0.000 0.444 96 V N -0.196 119.722 119.914 0.006 0.000 2.323 96 V HA -0.201 3.919 4.120 0.000 0.000 0.244 96 V C 2.362 178.428 176.094 -0.045 0.000 1.041 96 V CA 1.904 64.179 62.300 -0.041 0.000 1.025 96 V CB -0.571 31.247 31.823 -0.010 0.000 0.656 96 V HN 0.557 nan 8.190 nan 0.000 0.451 97 I N 0.219 120.772 120.570 -0.029 0.000 2.439 97 I HA -0.179 3.991 4.170 0.000 0.000 0.251 97 I C 2.193 178.289 176.117 -0.034 0.000 1.139 97 I CA 1.461 62.739 61.300 -0.036 0.000 1.438 97 I CB -0.397 37.584 38.000 -0.032 0.000 1.085 97 I HN 0.384 nan 8.210 nan 0.000 0.427 98 N N 0.377 119.062 118.700 -0.025 0.000 2.171 98 N HA -0.106 4.634 4.740 0.000 0.000 0.184 98 N C 2.022 177.509 175.510 -0.038 0.000 1.021 98 N CA 0.981 54.016 53.050 -0.024 0.000 0.854 98 N CB -0.206 38.275 38.487 -0.011 0.000 0.994 98 N HN 0.351 nan 8.380 nan 0.000 0.426 99 G N 1.017 109.786 108.800 -0.053 0.000 2.422 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 99 G C 1.453 176.310 174.900 -0.071 0.000 1.146 99 G CA 0.507 45.563 45.100 -0.073 0.000 0.769 99 G HN 0.193 nan 8.290 nan 0.000 0.547 100 M N -0.613 118.945 119.600 -0.069 0.000 2.200 100 M HA 0.078 4.558 4.480 0.000 0.000 0.265 100 M C 2.488 178.754 176.300 -0.057 0.000 1.066 100 M CA 1.178 56.437 55.300 -0.070 0.000 1.127 100 M CB -0.161 32.394 32.600 -0.076 0.000 1.379 100 M HN 0.331 nan 8.290 nan 0.000 0.420 101 M N 0.558 120.130 119.600 -0.047 0.000 2.132 101 M HA -0.205 4.275 4.480 0.000 0.000 0.263 101 M C 2.059 178.338 176.300 -0.035 0.000 1.065 101 M CA 1.881 57.159 55.300 -0.037 0.000 1.122 101 M CB -0.574 32.009 32.600 -0.029 0.000 1.365 101 M HN 0.223 nan 8.290 nan 0.000 0.411 102 Q N -0.685 119.092 119.800 -0.038 0.000 2.124 102 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 102 Q C 1.809 177.786 176.000 -0.039 0.000 0.977 102 Q CA 1.982 57.764 55.803 -0.036 0.000 0.850 102 Q CB -0.078 28.637 28.738 -0.038 0.000 0.901 102 Q HN 0.478 nan 8.270 nan 0.000 0.429 103 V N 1.584 121.469 119.914 -0.047 0.000 2.427 103 V HA -0.282 3.838 4.120 0.000 0.000 0.248 103 V C 2.409 178.478 176.094 -0.042 0.000 1.051 103 V CA 2.163 64.433 62.300 -0.049 0.000 1.048 103 V CB -0.597 31.189 31.823 -0.061 0.000 0.666 103 V HN 0.579 nan 8.190 nan 0.000 0.456 104 Q N -0.445 119.331 119.800 -0.041 0.000 2.245 104 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 104 Q C 2.092 178.076 176.000 -0.027 0.000 0.955 104 Q CA 1.408 57.190 55.803 -0.034 0.000 0.870 104 Q CB -0.276 28.442 28.738 -0.034 0.000 0.945 104 Q HN 0.525 nan 8.270 nan 0.000 0.461 105 L N 0.630 121.837 121.223 -0.027 0.000 2.217 105 L HA -0.071 4.269 4.340 0.000 0.000 0.211 105 L C 2.520 179.378 176.870 -0.021 0.000 1.107 105 L CA 1.332 56.159 54.840 -0.022 0.000 0.783 105 L CB -0.149 41.897 42.059 -0.020 0.000 0.919 105 L HN 0.405 nan 8.230 nan 0.000 0.442 106 E N -0.330 119.856 120.200 -0.024 0.000 2.086 106 E HA -0.157 4.193 4.350 0.000 0.000 0.190 106 E C 1.977 178.563 176.600 -0.022 0.000 0.975 106 E CA 1.492 57.878 56.400 -0.023 0.000 0.813 106 E CB 0.273 29.957 29.700 -0.027 0.000 0.768 106 E HN 0.438 nan 8.360 nan 0.000 0.457 107 T N -2.638 111.901 114.554 -0.024 0.000 3.037 107 T HA 0.098 4.448 4.350 0.000 0.000 0.252 107 T C 0.497 175.187 174.700 -0.017 0.000 1.073 107 T CA 0.488 62.575 62.100 -0.021 0.000 1.091 107 T CB 0.126 68.979 68.868 -0.024 0.000 0.935 107 T HN 0.238 nan 8.240 nan 0.000 0.488 108 E N -0.078 120.111 120.200 -0.018 0.000 3.181 108 E HA -0.113 4.237 4.350 0.000 0.000 0.293 108 E C -0.886 175.705 176.600 -0.015 0.000 0.936 108 E CA 0.245 56.635 56.400 -0.017 0.000 0.975 108 E CB -2.135 27.555 29.700 -0.016 0.000 1.496 108 E HN 0.488 nan 8.360 nan 0.000 0.429 109 V N 0.925 120.831 119.914 -0.013 0.000 2.398 109 V HA 0.306 4.426 4.120 0.000 0.000 0.286 109 V C -2.043 174.044 176.094 -0.011 0.000 1.026 109 V CA -1.771 60.526 62.300 -0.005 0.000 0.868 109 V CB 1.455 33.283 31.823 0.009 0.000 0.982 109 V HN -0.069 nan 8.190 nan 0.000 0.443 110 P HA 0.089 nan 4.420 nan 0.000 0.264 110 P C -0.739 176.550 177.300 -0.018 0.000 1.193 110 P CA 0.223 63.317 63.100 -0.010 0.000 0.763 110 P CB 0.455 32.155 31.700 -0.000 0.000 0.810 111 V N 5.695 125.589 119.914 -0.034 0.000 2.378 111 V HA 0.265 4.385 4.120 0.000 0.000 0.288 111 V C 0.072 176.129 176.094 -0.061 0.000 1.016 111 V CA -0.504 61.761 62.300 -0.058 0.000 0.840 111 V CB 1.226 33.005 31.823 -0.073 0.000 0.994 111 V HN 0.326 nan 8.190 nan 0.000 0.431 112 L N 3.861 125.038 121.223 -0.077 0.000 2.309 112 L HA 0.549 4.889 4.340 0.000 0.000 0.282 112 L C 0.498 177.289 176.870 -0.132 0.000 1.036 112 L CA 0.314 55.108 54.840 -0.078 0.000 0.806 112 L CB 1.871 43.906 42.059 -0.040 0.000 1.220 112 L HN 0.648 nan 8.230 nan 0.000 0.429 113 S N 2.082 117.717 115.700 -0.108 0.000 2.457 113 S HA 0.570 5.040 4.470 0.000 0.000 0.289 113 S C -0.196 174.316 174.600 -0.145 0.000 1.163 113 S CA -0.525 57.599 58.200 -0.126 0.000 1.078 113 S CB 0.704 63.851 63.200 -0.089 0.000 0.987 113 S HN 0.361 nan 8.310 nan 0.000 0.482 114 V N 6.061 125.866 119.914 -0.182 0.000 2.711 114 V HA 0.274 4.394 4.120 0.000 0.000 0.335 114 V C -0.635 175.382 176.094 -0.128 0.000 1.235 114 V CA -0.441 61.739 62.300 -0.199 0.000 1.250 114 V CB 0.814 32.503 31.823 -0.223 0.000 1.469 114 V HN 0.722 nan 8.190 nan 0.000 0.646 115 V N 3.394 123.255 119.914 -0.088 0.000 2.294 115 V HA 0.434 4.554 4.120 0.000 0.000 0.272 115 V C -0.307 175.772 176.094 -0.025 0.000 1.027 115 V CA -0.371 61.918 62.300 -0.017 0.000 0.823 115 V CB 1.456 33.259 31.823 -0.034 0.000 1.030 115 V HN 0.258 nan 8.190 nan 0.000 0.457 116 L N 4.524 125.769 121.223 0.036 0.000 2.309 116 L HA 0.636 4.976 4.340 0.000 0.000 0.282 116 L C 0.496 177.338 176.870 -0.047 0.000 1.036 116 L CA 0.199 55.052 54.840 0.022 0.000 0.806 116 L CB 1.685 43.784 42.059 0.066 0.000 1.220 116 L HN 0.553 nan 8.230 nan 0.000 0.429 117 T N 3.845 118.331 114.554 -0.113 0.000 2.934 117 T HA 0.439 4.789 4.350 0.000 0.000 0.328 117 T C -2.294 172.270 174.700 -0.227 0.000 1.068 117 T CA -0.974 60.981 62.100 -0.242 0.000 1.018 117 T CB 1.318 70.059 68.868 -0.211 0.000 1.009 117 T HN 0.393 nan 8.240 nan 0.000 0.471 118 P HA 0.228 nan 4.420 nan 0.000 0.274 118 P C 0.655 177.903 177.300 -0.087 0.000 1.231 118 P CA -0.394 62.668 63.100 -0.063 0.000 0.790 118 P CB 1.040 32.738 31.700 -0.003 0.000 0.951 119 H N 0.216 119.345 119.070 0.099 0.000 2.422 119 H HA -0.100 4.456 4.556 0.000 0.000 0.298 119 H C 0.244 175.671 175.328 0.165 0.000 1.098 119 H CA 1.601 57.714 56.048 0.108 0.000 1.315 119 H CB 0.098 29.943 29.762 0.137 0.000 1.382 119 H HN 0.508 nan 8.280 nan 0.000 0.523 120 H N -1.443 117.762 119.070 0.226 0.000 4.662 120 H HA 0.059 4.615 4.556 0.000 0.000 0.650 120 H C -0.856 174.602 175.328 0.217 0.000 1.906 120 H CA 0.082 56.230 56.048 0.168 0.000 1.601 120 H CB -0.470 29.382 29.762 0.150 0.000 3.660 120 H HN 0.309 nan 8.280 nan 0.000 0.511 121 S N 4.212 119.986 115.700 0.123 0.000 2.910 121 S HA -0.152 4.318 4.470 0.000 0.000 0.857 121 S C 1.403 176.135 174.600 0.221 0.000 0.917 121 S CA 0.736 59.018 58.200 0.136 0.000 1.426 121 S CB -0.090 63.194 63.200 0.139 0.000 1.021 121 S HN 0.968 nan 8.310 nan 0.000 0.237 122 K N 3.415 123.895 120.400 0.133 0.000 2.277 122 K HA -0.261 4.059 4.320 0.000 0.000 0.206 122 K C 1.439 178.135 176.600 0.160 0.000 1.044 122 K CA 2.293 58.658 56.287 0.130 0.000 0.932 122 K CB -0.912 31.622 32.500 0.056 0.000 0.726 122 K HN 0.763 nan 8.250 nan 0.000 0.473 123 E N 0.940 121.250 120.200 0.183 0.000 2.021 123 E HA -0.192 4.158 4.350 0.000 0.000 0.200 123 E C 2.101 178.761 176.600 0.100 0.000 1.015 123 E CA 1.804 58.291 56.400 0.145 0.000 0.824 123 E CB -0.345 29.498 29.700 0.239 0.000 0.762 123 E HN 0.687 nan 8.360 nan 0.000 0.454 124 H N -1.208 117.937 119.070 0.126 0.000 2.384 124 H HA 0.059 4.615 4.556 0.000 0.000 0.300 124 H C 2.129 177.582 175.328 0.209 0.000 1.057 124 H CA 1.009 57.147 56.048 0.149 0.000 1.370 124 H CB -0.468 29.471 29.762 0.295 0.000 1.417 124 H HN 0.294 nan 8.280 nan 0.000 0.527 125 H N 0.678 119.952 119.070 0.339 0.000 2.431 125 H HA -0.139 4.417 4.556 0.000 0.000 0.297 125 H C 0.736 176.201 175.328 0.228 0.000 1.115 125 H CA 1.729 57.951 56.048 0.290 0.000 1.277 125 H CB 0.232 30.088 29.762 0.157 0.000 1.372 125 H HN 0.412 nan 8.280 nan 0.000 0.516 126 D N -0.486 120.026 120.400 0.186 0.000 2.289 126 D HA -0.087 4.553 4.640 0.000 0.000 0.207 126 D C 1.855 178.248 176.300 0.156 0.000 0.966 126 D CA 0.115 54.180 54.000 0.109 0.000 0.868 126 D CB -0.429 40.416 40.800 0.075 0.000 0.943 126 D HN 0.255 nan 8.370 nan 0.000 0.514 127 F N 0.872 120.764 119.950 -0.095 0.000 2.039 127 F HA -0.080 4.447 4.527 0.000 0.000 0.294 127 F C 1.857 177.581 175.800 -0.127 0.000 1.130 127 F CA 1.125 58.998 58.000 -0.212 0.000 1.189 127 F CB -0.931 37.776 39.000 -0.488 0.000 0.983 127 F HN -0.132 nan 8.300 nan 0.000 0.471 128 F N 0.081 119.985 119.950 -0.076 0.000 2.161 128 F HA -0.276 4.251 4.527 0.000 0.000 0.300 128 F C 2.839 178.579 175.800 -0.099 0.000 1.089 128 F CA 1.767 59.663 58.000 -0.173 0.000 1.282 128 F CB -0.827 38.026 39.000 -0.244 0.000 1.010 128 F HN 0.158 nan 8.300 nan 0.000 0.485 129 H N -0.465 118.574 119.070 -0.052 0.000 2.353 129 H HA -0.115 4.441 4.556 0.000 0.000 0.300 129 H C 2.346 177.703 175.328 0.049 0.000 1.090 129 H CA 1.095 57.116 56.048 -0.046 0.000 1.327 129 H CB -0.261 29.466 29.762 -0.059 0.000 1.383 129 H HN 0.323 nan 8.280 nan 0.000 0.508 130 A N 0.749 123.676 122.820 0.179 0.000 1.845 130 A HA -0.221 4.099 4.320 0.000 0.000 0.215 130 A C 2.207 179.868 177.584 0.129 0.000 1.195 130 A CA 1.642 53.763 52.037 0.140 0.000 0.616 130 A CB -1.114 17.972 19.000 0.144 0.000 0.832 130 A HN 0.541 nan 8.150 nan 0.000 0.443 131 H N -2.007 117.044 119.070 -0.033 0.000 2.319 131 H HA -0.197 4.359 4.556 0.000 0.000 0.297 131 H C 1.941 177.294 175.328 0.041 0.000 1.097 131 H CA 2.210 58.227 56.048 -0.052 0.000 1.285 131 H CB -0.213 29.407 29.762 -0.238 0.000 1.368 131 H HN 0.463 nan 8.280 nan 0.000 0.495 132 F N 1.234 121.102 119.950 -0.137 0.000 2.171 132 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 132 F C 2.794 178.535 175.800 -0.097 0.000 1.090 132 F CA 1.507 59.417 58.000 -0.150 0.000 1.293 132 F CB -0.268 38.652 39.000 -0.132 0.000 1.013 132 F HN 0.112 nan 8.300 nan 0.000 0.486 133 K N 0.001 120.466 120.400 0.109 0.000 2.097 133 K HA -0.143 4.177 4.320 0.000 0.000 0.206 133 K C 2.018 178.625 176.600 0.012 0.000 1.049 133 K CA 1.320 57.647 56.287 0.067 0.000 0.933 133 K CB -0.248 32.298 32.500 0.077 0.000 0.717 133 K HN 0.093 nan 8.250 nan 0.000 0.442 134 V N 1.424 121.324 119.914 -0.024 0.000 2.270 134 V HA -0.214 3.906 4.120 0.000 0.000 0.245 134 V C 2.226 178.266 176.094 -0.091 0.000 1.043 134 V CA 1.565 63.841 62.300 -0.039 0.000 1.014 134 V CB -0.356 31.456 31.823 -0.019 0.000 0.645 134 V HN 0.265 nan 8.190 nan 0.000 0.447 135 K N 0.660 120.924 120.400 -0.226 0.000 2.152 135 K HA -0.136 4.184 4.320 0.000 0.000 0.206 135 K C 2.133 178.671 176.600 -0.104 0.000 1.048 135 K CA 1.509 57.645 56.287 -0.251 0.000 0.933 135 K CB -1.183 31.008 32.500 -0.515 0.000 0.721 135 K HN 0.556 nan 8.250 nan 0.000 0.447 136 G N 0.322 109.101 108.800 -0.036 0.000 2.408 136 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 136 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 136 G C 1.669 176.646 174.900 0.128 0.000 1.150 136 G CA 0.685 45.862 45.100 0.129 0.000 0.776 136 G HN 0.155 nan 8.290 nan 0.000 0.542 137 V N 0.597 120.505 119.914 -0.010 0.000 2.379 137 V HA -0.123 3.997 4.120 0.000 0.000 0.245 137 V C 2.619 178.557 176.094 -0.261 0.000 1.044 137 V CA 1.963 64.168 62.300 -0.158 0.000 1.036 137 V CB -0.492 31.263 31.823 -0.114 0.000 0.664 137 V HN 0.429 nan 8.190 nan 0.000 0.453 138 E N 0.573 120.728 120.200 -0.075 0.000 2.058 138 E HA -0.249 4.101 4.350 0.000 0.000 0.194 138 E C 2.358 178.980 176.600 0.038 0.000 0.997 138 E CA 1.436 57.844 56.400 0.013 0.000 0.801 138 E CB -0.373 29.344 29.700 0.028 0.000 0.746 138 E HN 0.585 nan 8.360 nan 0.000 0.450 139 A N 1.486 124.358 122.820 0.087 0.000 1.908 139 A HA -0.201 4.119 4.320 0.000 0.000 0.218 139 A C 2.380 180.173 177.584 0.349 0.000 1.181 139 A CA 1.955 54.116 52.037 0.208 0.000 0.627 139 A CB -0.667 18.475 19.000 0.236 0.000 0.818 139 A HN 0.316 nan 8.150 nan 0.000 0.445 140 A N -0.814 122.127 122.820 0.202 0.000 1.873 140 A HA -0.139 4.181 4.320 0.000 0.000 0.215 140 A C 1.888 179.455 177.584 -0.028 0.000 1.186 140 A CA 1.626 53.589 52.037 -0.124 0.000 0.616 140 A CB -1.022 17.632 19.000 -0.577 0.000 0.823 140 A HN 0.742 nan 8.150 nan 0.000 0.442 141 H N -0.448 118.645 119.070 0.038 0.000 2.352 141 H HA -0.072 4.484 4.556 0.000 0.000 0.299 141 H C 2.505 177.875 175.328 0.070 0.000 1.097 141 H CA 1.035 57.106 56.048 0.039 0.000 1.311 141 H CB -0.026 29.755 29.762 0.030 0.000 1.377 141 H HN 0.561 nan 8.280 nan 0.000 0.504 142 A N 1.287 124.222 122.820 0.193 0.000 1.858 142 A HA -0.177 4.143 4.320 0.000 0.000 0.216 142 A C 2.605 180.279 177.584 0.151 0.000 1.190 142 A CA 1.564 53.688 52.037 0.146 0.000 0.617 142 A CB -1.209 17.861 19.000 0.117 0.000 0.827 142 A HN 0.477 nan 8.150 nan 0.000 0.443 143 A N -0.357 122.584 122.820 0.200 0.000 1.892 143 A HA -0.159 4.161 4.320 0.000 0.000 0.218 143 A C 2.236 179.950 177.584 0.217 0.000 1.188 143 A CA 1.777 53.952 52.037 0.230 0.000 0.631 143 A CB -0.730 18.488 19.000 0.363 0.000 0.822 143 A HN 0.497 nan 8.150 nan 0.000 0.447 144 L N -1.254 120.097 121.223 0.214 0.000 2.017 144 L HA -0.243 4.097 4.340 0.000 0.000 0.208 144 L C 2.970 179.939 176.870 0.165 0.000 1.073 144 L CA 1.879 56.856 54.840 0.228 0.000 0.745 144 L CB -0.523 41.642 42.059 0.177 0.000 0.894 144 L HN 0.573 nan 8.230 nan 0.000 0.432 145 Q N -0.191 119.686 119.800 0.129 0.000 2.084 145 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 145 Q C 2.246 178.282 176.000 0.059 0.000 0.978 145 Q CA 1.767 57.622 55.803 0.087 0.000 0.844 145 Q CB -0.027 28.760 28.738 0.081 0.000 0.898 145 Q HN 0.371 nan 8.270 nan 0.000 0.426 146 I N -0.252 120.354 120.570 0.060 0.000 2.286 146 I HA -0.185 3.985 4.170 0.000 0.000 0.245 146 I C 1.991 178.107 176.117 -0.002 0.000 1.104 146 I CA 0.872 62.190 61.300 0.030 0.000 1.397 146 I CB -0.291 37.730 38.000 0.035 0.000 1.072 146 I HN 0.004 nan 8.210 nan 0.000 0.417 147 V N -0.211 119.697 119.914 -0.010 0.000 2.407 147 V HA -0.257 3.863 4.120 0.000 0.000 0.248 147 V C 2.696 178.719 176.094 -0.118 0.000 1.055 147 V CA 1.972 64.192 62.300 -0.133 0.000 1.049 147 V CB -0.840 30.780 31.823 -0.339 0.000 0.662 147 V HN 0.598 nan 8.190 nan 0.000 0.455 148 S N -0.293 115.389 115.700 -0.029 0.000 2.368 148 S HA -0.223 4.247 4.470 0.000 0.000 0.224 148 S C 2.009 176.604 174.600 -0.009 0.000 1.029 148 S CA 1.819 60.018 58.200 -0.002 0.000 0.988 148 S CB -0.201 63.028 63.200 0.048 0.000 0.838 148 S HN 0.593 nan 8.310 nan 0.000 0.462 149 E N 1.071 121.270 120.200 -0.003 0.000 2.150 149 E HA 0.013 4.363 4.350 0.000 0.000 0.193 149 E C 2.264 178.855 176.600 -0.014 0.000 0.985 149 E CA 1.054 57.452 56.400 -0.003 0.000 0.814 149 E CB -0.112 29.591 29.700 0.005 0.000 0.752 149 E HN 0.574 nan 8.360 nan 0.000 0.466 150 R N -0.414 120.069 120.500 -0.028 0.000 2.115 150 R HA -0.004 4.336 4.340 0.000 0.000 0.226 150 R C 2.451 178.728 176.300 -0.039 0.000 1.100 150 R CA 1.234 57.313 56.100 -0.034 0.000 0.980 150 R CB -0.277 29.995 30.300 -0.046 0.000 0.875 150 R HN 0.206 nan 8.270 nan 0.000 0.445 151 S N 0.527 116.197 115.700 -0.050 0.000 2.481 151 S HA -0.025 4.445 4.470 0.000 0.000 0.231 151 S C 1.875 176.461 174.600 -0.023 0.000 0.996 151 S CA 0.275 58.448 58.200 -0.044 0.000 0.942 151 S CB 0.048 63.212 63.200 -0.059 0.000 0.768 151 S HN 0.215 nan 8.310 nan 0.000 0.520 152 R N 1.357 121.847 120.500 -0.016 0.000 2.065 152 R HA 0.176 4.516 4.340 0.000 0.000 0.224 152 R C 2.396 178.690 176.300 -0.009 0.000 1.161 152 R CA 1.587 57.682 56.100 -0.008 0.000 0.923 152 R CB -0.745 29.553 30.300 -0.003 0.000 0.822 152 R HN 0.666 nan 8.270 nan 0.000 0.437 153 I N -0.390 120.175 120.570 -0.009 0.000 3.055 153 I HA -0.024 4.146 4.170 0.000 0.000 0.277 153 I C 0.678 176.788 176.117 -0.011 0.000 1.306 153 I CA 0.276 61.571 61.300 -0.009 0.000 1.426 153 I CB -0.466 37.529 38.000 -0.008 0.000 1.081 153 I HN 0.006 nan 8.210 nan 0.000 0.502 154 A N 0.000 122.811 122.820 -0.014 0.000 2.254 154 A HA 0.000 4.320 4.320 0.000 0.000 0.244 154 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 154 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486