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 3n59_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 I N 3.024 123.594 120.570 -0.000 0.000 2.331 4 I HA 0.699 4.869 4.170 0.000 0.000 0.292 4 I C -0.143 175.973 176.117 -0.002 0.000 0.998 4 I CA -1.198 60.099 61.300 -0.005 0.000 1.267 4 I CB 1.673 39.668 38.000 -0.008 0.000 1.386 4 I HN 0.510 nan 8.210 nan 0.000 0.476 5 V N 6.564 126.474 119.914 -0.006 0.000 2.448 5 V HA 0.319 4.439 4.120 0.000 0.000 0.295 5 V C -0.081 176.002 176.094 -0.018 0.000 1.025 5 V CA -0.863 61.437 62.300 -0.000 0.000 0.859 5 V CB 1.754 33.584 31.823 0.013 0.000 0.988 5 V HN 0.640 nan 8.190 nan 0.000 0.431 6 N N 3.262 121.951 118.700 -0.018 0.000 2.434 6 N HA 0.390 5.130 4.740 0.000 0.000 0.272 6 N C -0.807 174.687 175.510 -0.026 0.000 1.040 6 N CA -0.220 52.802 53.050 -0.046 0.000 0.956 6 N CB 2.287 40.747 38.487 -0.045 0.000 1.108 6 N HN 0.375 nan 8.380 nan 0.000 0.481 7 V N 4.456 124.341 119.914 -0.049 0.000 2.347 7 V HA 0.421 4.541 4.120 0.000 0.000 0.280 7 V C 0.301 176.374 176.094 -0.034 0.000 1.021 7 V CA -0.544 61.754 62.300 -0.004 0.000 0.847 7 V CB 0.721 32.537 31.823 -0.013 0.000 0.990 7 V HN 0.483 nan 8.190 nan 0.000 0.444 8 I N 5.212 125.800 120.570 0.030 0.000 2.382 8 I HA 0.444 4.615 4.170 0.000 0.000 0.286 8 I C -0.326 175.866 176.117 0.125 0.000 1.002 8 I CA -0.365 60.967 61.300 0.054 0.000 1.135 8 I CB 1.529 39.594 38.000 0.108 0.000 1.288 8 I HN 0.482 nan 8.210 nan 0.000 0.448 9 N N 4.430 123.221 118.700 0.153 0.000 2.421 9 N HA 0.462 5.202 4.740 0.000 0.000 0.285 9 N C 0.175 175.780 175.510 0.158 0.000 1.027 9 N CA -0.178 52.977 53.050 0.177 0.000 0.918 9 N CB 2.301 40.933 38.487 0.242 0.000 1.152 9 N HN 0.743 nan 8.380 nan 0.000 0.485 10 G N 1.498 110.366 108.800 0.113 0.000 2.531 10 G HA2 0.353 4.313 3.960 0.000 0.000 0.253 10 G HA3 0.353 4.313 3.960 0.000 0.000 0.253 10 G C -2.538 172.402 174.900 0.067 0.000 1.439 10 G CA -1.030 44.120 45.100 0.084 0.000 1.056 10 G HN 0.300 nan 8.290 nan 0.000 0.555 11 P HA 0.098 nan 4.420 nan 0.000 0.264 11 P C -0.016 177.314 177.300 0.050 0.000 1.183 11 P CA 0.716 63.839 63.100 0.039 0.000 0.763 11 P CB 0.281 32.003 31.700 0.036 0.000 0.807 12 N N -0.053 118.670 118.700 0.037 0.000 2.972 12 N HA -0.217 4.523 4.740 0.000 0.000 0.225 12 N C 0.567 176.108 175.510 0.052 0.000 0.883 12 N CA 0.480 53.556 53.050 0.043 0.000 1.010 12 N CB -1.922 36.599 38.487 0.058 0.000 1.052 12 N HN 0.297 nan 8.380 nan 0.000 0.598 13 L N 0.202 121.461 121.223 0.060 0.000 2.395 13 L HA 0.090 4.430 4.340 0.000 0.000 0.218 13 L C 2.470 179.383 176.870 0.072 0.000 1.130 13 L CA 1.227 56.128 54.840 0.102 0.000 0.826 13 L CB -0.177 41.974 42.059 0.154 0.000 0.941 13 L HN 0.431 nan 8.230 nan 0.000 0.451 14 G N -0.580 108.176 108.800 -0.074 0.000 2.509 14 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 14 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 14 G C 1.499 176.383 174.900 -0.027 0.000 1.124 14 G CA 0.018 45.013 45.100 -0.176 0.000 0.776 14 G HN 0.160 nan 8.290 nan 0.000 0.547 15 R N -0.043 120.466 120.500 0.015 0.000 2.356 15 R HA 0.245 4.585 4.340 0.000 0.000 0.234 15 R C 0.348 176.679 176.300 0.051 0.000 0.929 15 R CA -0.360 55.758 56.100 0.031 0.000 1.084 15 R CB -0.426 29.892 30.300 0.029 0.000 1.105 15 R HN 0.316 nan 8.270 nan 0.000 0.515 16 L N 0.846 122.115 121.223 0.077 0.000 2.540 16 L HA 0.024 4.364 4.340 0.000 0.000 0.276 16 L C 1.056 177.960 176.870 0.056 0.000 1.212 16 L CA 0.675 55.562 54.840 0.078 0.000 0.893 16 L CB 0.329 42.448 42.059 0.100 0.000 1.138 16 L HN 0.452 nan 8.230 nan 0.000 0.491 17 G N 3.377 112.205 108.800 0.046 0.000 2.350 17 G HA2 -0.265 3.695 3.960 0.000 0.000 0.298 17 G HA3 -0.265 3.695 3.960 0.000 0.000 0.298 17 G C 0.092 175.010 174.900 0.029 0.000 1.037 17 G CA 0.155 45.276 45.100 0.034 0.000 1.074 17 G HN 0.695 nan 8.290 nan 0.000 0.511 25 G N -0.157 108.661 108.800 0.031 0.000 3.209 25 G HA2 0.669 4.629 3.960 0.000 0.000 0.236 25 G HA3 0.669 4.629 3.960 0.000 0.000 0.236 25 G C 0.921 175.836 174.900 0.025 0.000 1.329 25 G CA -0.231 44.886 45.100 0.028 0.000 1.015 25 G HN 1.836 nan 8.290 nan 0.000 0.571 26 G N -1.433 107.380 108.800 0.022 0.000 2.768 26 G HA2 0.260 4.220 3.960 0.000 0.000 0.201 26 G HA3 0.260 4.220 3.960 0.000 0.000 0.201 26 G C 0.519 175.429 174.900 0.016 0.000 1.089 26 G CA 0.454 45.564 45.100 0.018 0.000 0.787 26 G HN 0.653 nan 8.290 nan 0.000 0.547 27 T N 2.495 117.058 114.554 0.015 0.000 2.834 27 T HA 0.415 4.765 4.350 0.000 0.000 0.298 27 T C 0.834 175.541 174.700 0.011 0.000 0.966 27 T CA 0.199 62.303 62.100 0.006 0.000 1.141 27 T CB 1.112 69.979 68.868 -0.001 0.000 0.905 27 T HN 0.388 nan 8.240 nan 0.000 0.535 28 T N 0.304 114.863 114.554 0.008 0.000 2.788 28 T HA 0.170 4.520 4.350 0.000 0.000 0.280 28 T C 1.296 176.009 174.700 0.022 0.000 0.984 28 T CA -0.665 61.453 62.100 0.029 0.000 0.972 28 T CB 0.725 69.612 68.868 0.031 0.000 1.039 28 T HN 0.670 nan 8.240 nan 0.000 0.530 29 H N 0.179 119.231 119.070 -0.030 0.000 2.357 29 H HA -0.088 4.468 4.556 0.000 0.000 0.301 29 H C 1.405 176.693 175.328 -0.066 0.000 1.082 29 H CA 2.026 58.042 56.048 -0.053 0.000 1.342 29 H CB -0.093 29.647 29.762 -0.037 0.000 1.389 29 H HN 0.670 nan 8.280 nan 0.000 0.511 30 D N 0.675 121.102 120.400 0.046 0.000 2.123 30 D HA -0.138 4.502 4.640 0.000 0.000 0.196 30 D C 2.060 178.317 176.300 -0.071 0.000 0.992 30 D CA 1.027 55.024 54.000 -0.005 0.000 0.833 30 D CB -0.120 40.692 40.800 0.020 0.000 0.954 30 D HN 0.591 nan 8.370 nan 0.000 0.455 31 E N 0.126 120.288 120.200 -0.064 0.000 2.110 31 E HA -0.152 4.198 4.350 0.000 0.000 0.193 31 E C 2.099 178.628 176.600 -0.119 0.000 0.988 31 E CA 0.232 56.590 56.400 -0.071 0.000 0.804 31 E CB -0.037 29.637 29.700 -0.044 0.000 0.745 31 E HN 0.101 nan 8.360 nan 0.000 0.458 32 L N 0.685 121.796 121.223 -0.186 0.000 2.046 32 L HA -0.155 4.185 4.340 0.000 0.000 0.208 32 L C 2.177 178.854 176.870 -0.321 0.000 1.077 32 L CA 1.403 56.073 54.840 -0.284 0.000 0.747 32 L CB -0.392 41.414 42.059 -0.421 0.000 0.896 32 L HN -0.061 nan 8.230 nan 0.000 0.432 33 V N 0.345 120.056 119.914 -0.338 0.000 2.332 33 V HA -0.331 3.789 4.120 0.000 0.000 0.248 33 V C 2.834 178.833 176.094 -0.158 0.000 1.055 33 V CA 1.794 63.940 62.300 -0.256 0.000 1.038 33 V CB -1.464 30.248 31.823 -0.185 0.000 0.651 33 V HN 0.639 nan 8.190 nan 0.000 0.450 34 A N -0.574 122.174 122.820 -0.121 0.000 1.930 34 A HA -0.118 4.202 4.320 0.000 0.000 0.217 34 A C 2.213 179.752 177.584 -0.075 0.000 1.175 34 A CA 1.636 53.625 52.037 -0.081 0.000 0.627 34 A CB -0.458 18.506 19.000 -0.060 0.000 0.815 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 L N -0.671 120.499 121.223 -0.089 0.000 2.056 35 L HA -0.141 4.199 4.340 0.000 0.000 0.207 35 L C 2.468 179.299 176.870 -0.065 0.000 1.078 35 L CA 1.145 55.944 54.840 -0.068 0.000 0.749 35 L CB -0.465 41.554 42.059 -0.066 0.000 0.901 35 L HN 0.366 nan 8.230 nan 0.000 0.433 36 I N -0.264 120.245 120.570 -0.101 0.000 2.179 36 I HA -0.284 3.886 4.170 0.000 0.000 0.242 36 I C 2.421 178.502 176.117 -0.060 0.000 1.088 36 I CA 1.401 62.651 61.300 -0.084 0.000 1.357 36 I CB -0.281 37.632 38.000 -0.145 0.000 1.051 36 I HN 0.281 nan 8.210 nan 0.000 0.409 37 E N 0.310 120.468 120.200 -0.070 0.000 2.110 37 E HA -0.250 4.100 4.350 0.000 0.000 0.193 37 E C 2.292 178.870 176.600 -0.036 0.000 0.988 37 E CA 0.941 57.310 56.400 -0.052 0.000 0.804 37 E CB -0.067 29.599 29.700 -0.056 0.000 0.745 37 E HN 0.326 nan 8.360 nan 0.000 0.458 38 R N 0.768 121.247 120.500 -0.035 0.000 2.075 38 R HA -0.164 4.176 4.340 0.000 0.000 0.232 38 R C 2.211 178.502 176.300 -0.016 0.000 1.126 38 R CA 1.476 57.562 56.100 -0.024 0.000 0.963 38 R CB 0.055 30.340 30.300 -0.024 0.000 0.858 38 R HN -0.026 nan 8.270 nan 0.000 0.435 39 E N 0.152 120.344 120.200 -0.014 0.000 2.106 39 E HA -0.112 4.238 4.350 0.000 0.000 0.192 39 E C 1.639 178.238 176.600 -0.000 0.000 0.984 39 E CA 1.524 57.923 56.400 -0.002 0.000 0.806 39 E CB -0.132 29.572 29.700 0.006 0.000 0.750 39 E HN 0.411 nan 8.360 nan 0.000 0.458 40 A N 0.813 123.630 122.820 -0.006 0.000 1.902 40 A HA -0.086 4.234 4.320 0.000 0.000 0.217 40 A C 2.446 180.026 177.584 -0.006 0.000 1.181 40 A CA 2.054 54.088 52.037 -0.005 0.000 0.623 40 A CB -1.057 17.935 19.000 -0.012 0.000 0.818 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 A N -0.326 122.488 122.820 -0.010 0.000 1.902 41 A HA -0.185 4.135 4.320 0.000 0.000 0.217 41 A C 1.929 179.509 177.584 -0.006 0.000 1.181 41 A CA 1.673 53.705 52.037 -0.010 0.000 0.623 41 A CB -0.520 18.473 19.000 -0.012 0.000 0.818 41 A HN 0.642 nan 8.150 nan 0.000 0.443 42 E N -0.500 119.697 120.200 -0.004 0.000 2.150 42 E HA -0.085 4.265 4.350 0.000 0.000 0.193 42 E C 1.631 178.230 176.600 -0.000 0.000 0.985 42 E CA 0.897 57.295 56.400 -0.002 0.000 0.814 42 E CB -0.182 29.517 29.700 -0.000 0.000 0.752 42 E HN 0.625 nan 8.360 nan 0.000 0.466 43 L N -0.674 120.550 121.223 0.002 0.000 2.492 43 L HA 0.110 4.450 4.340 0.000 0.000 0.223 43 L C 1.311 178.180 176.870 -0.000 0.000 1.132 43 L CA 0.403 55.245 54.840 0.003 0.000 0.850 43 L CB 0.181 42.246 42.059 0.010 0.000 0.966 43 L HN 0.262 nan 8.230 nan 0.000 0.454 44 G N 0.448 109.247 108.800 -0.002 0.000 2.137 44 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 44 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 44 G C -0.017 174.880 174.900 -0.004 0.000 1.002 44 G CA -0.048 45.050 45.100 -0.004 0.000 0.702 44 G HN 0.218 nan 8.290 nan 0.000 0.515 45 L N -1.006 120.215 121.223 -0.003 0.000 2.313 45 L HA 0.752 5.092 4.340 0.000 0.000 0.268 45 L C 0.417 177.283 176.870 -0.008 0.000 1.010 45 L CA -1.205 53.633 54.840 -0.003 0.000 0.814 45 L CB 1.820 43.881 42.059 0.003 0.000 1.304 45 L HN 0.097 nan 8.230 nan 0.000 0.441 46 K N 1.049 121.443 120.400 -0.010 0.000 2.274 46 K HA 0.740 5.060 4.320 0.000 0.000 0.262 46 K C -1.214 175.373 176.600 -0.022 0.000 0.961 46 K CA -0.437 55.840 56.287 -0.017 0.000 0.833 46 K CB 1.773 34.263 32.500 -0.017 0.000 1.102 46 K HN 0.707 nan 8.250 nan 0.000 0.436 47 A N 3.578 126.379 122.820 -0.032 0.000 2.318 47 A HA 0.511 4.831 4.320 0.000 0.000 0.324 47 A C -1.068 176.478 177.584 -0.064 0.000 1.170 47 A CA -0.719 51.293 52.037 -0.042 0.000 0.810 47 A CB 1.326 20.301 19.000 -0.042 0.000 1.198 47 A HN 0.467 nan 8.150 nan 0.000 0.484 48 V N 3.889 123.755 119.914 -0.080 0.000 2.334 48 V HA 0.331 4.451 4.120 0.000 0.000 0.281 48 V C -0.305 175.695 176.094 -0.158 0.000 1.016 48 V CA -0.423 61.806 62.300 -0.118 0.000 0.832 48 V CB 1.151 32.898 31.823 -0.127 0.000 0.999 48 V HN 0.622 nan 8.190 nan 0.000 0.439 49 V N 6.344 126.161 119.914 -0.161 0.000 2.394 49 V HA 0.617 4.737 4.120 0.000 0.000 0.282 49 V C 0.040 176.011 176.094 -0.205 0.000 1.031 49 V CA -0.684 61.514 62.300 -0.169 0.000 0.881 49 V CB 1.494 33.219 31.823 -0.163 0.000 0.982 49 V HN 0.862 nan 8.190 nan 0.000 0.451 50 R N 2.887 123.219 120.500 -0.281 0.000 2.795 50 R HA 0.693 5.033 4.340 0.000 0.000 0.275 50 R C -0.899 175.321 176.300 -0.134 0.000 0.981 50 R CA -0.639 55.200 56.100 -0.435 0.000 0.917 50 R CB 1.925 31.401 30.300 -1.373 0.000 1.202 50 R HN 0.635 nan 8.270 nan 0.000 0.469 51 Q N 1.222 121.025 119.800 0.006 0.000 2.331 51 Q HA 0.579 4.919 4.340 0.000 0.000 0.272 51 Q C -1.613 174.545 176.000 0.264 0.000 1.062 51 Q CA -0.308 55.555 55.803 0.100 0.000 0.806 51 Q CB 2.484 31.055 28.738 -0.280 0.000 1.312 51 Q HN 0.597 nan 8.270 nan 0.000 0.431 52 S N 2.275 118.130 115.700 0.259 0.000 2.537 52 S HA 0.368 4.838 4.470 0.000 0.000 0.270 52 S C -0.770 173.855 174.600 0.042 0.000 1.142 52 S CA -0.464 57.810 58.200 0.124 0.000 0.870 52 S CB 1.052 64.257 63.200 0.008 0.000 1.112 52 S HN 0.580 nan 8.310 nan 0.000 0.466 53 D N 1.651 122.051 120.400 0.001 0.000 2.340 53 D HA 0.129 4.769 4.640 0.000 0.000 0.220 53 D C 0.368 176.651 176.300 -0.029 0.000 1.039 53 D CA 0.464 54.460 54.000 -0.007 0.000 0.866 53 D CB 0.443 41.239 40.800 -0.007 0.000 0.913 53 D HN 0.320 nan 8.370 nan 0.000 0.523 54 S N 0.556 116.218 115.700 -0.064 0.000 2.452 54 S HA 0.072 4.542 4.470 0.000 0.000 0.284 54 S C 1.141 175.670 174.600 -0.118 0.000 1.171 54 S CA -0.604 57.540 58.200 -0.095 0.000 1.064 54 S CB 1.750 64.873 63.200 -0.129 0.000 0.967 54 S HN 0.055 nan 8.310 nan 0.000 0.484 55 E N 4.576 124.723 120.200 -0.089 0.000 2.058 55 E HA -0.161 4.189 4.350 0.000 0.000 0.194 55 E C 2.010 178.531 176.600 -0.131 0.000 0.997 55 E CA 1.406 57.752 56.400 -0.089 0.000 0.801 55 E CB -0.300 29.363 29.700 -0.061 0.000 0.746 55 E HN 0.871 nan 8.360 nan 0.000 0.450 56 A N 0.773 123.515 122.820 -0.131 0.000 1.908 56 A HA -0.287 4.033 4.320 0.000 0.000 0.218 56 A C 2.142 179.579 177.584 -0.245 0.000 1.181 56 A CA 1.966 53.916 52.037 -0.145 0.000 0.627 56 A CB -0.734 18.200 19.000 -0.110 0.000 0.818 56 A HN 0.330 nan 8.150 nan 0.000 0.445 57 Q N 0.006 119.603 119.800 -0.340 0.000 2.124 57 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 57 Q C 1.849 177.353 176.000 -0.827 0.000 0.977 57 Q CA 1.686 57.104 55.803 -0.640 0.000 0.850 57 Q CB -0.520 27.797 28.738 -0.701 0.000 0.901 57 Q HN 0.680 nan 8.270 nan 0.000 0.429 58 L N -0.461 120.487 121.223 -0.459 0.000 2.046 58 L HA -0.182 4.158 4.340 0.000 0.000 0.208 58 L C 2.355 179.115 176.870 -0.183 0.000 1.077 58 L CA 1.036 55.762 54.840 -0.190 0.000 0.747 58 L CB -0.614 41.415 42.059 -0.051 0.000 0.896 58 L HN 0.267 nan 8.230 nan 0.000 0.432 59 L N -0.192 120.877 121.223 -0.257 0.000 2.042 59 L HA -0.263 4.077 4.340 0.000 0.000 0.210 59 L C 2.321 178.807 176.870 -0.640 0.000 1.076 59 L CA 1.509 56.107 54.840 -0.402 0.000 0.749 59 L CB -0.634 41.266 42.059 -0.264 0.000 0.893 59 L HN 0.323 nan 8.230 nan 0.000 0.432 60 D N -0.521 119.669 120.400 -0.351 0.000 2.097 60 D HA -0.229 4.411 4.640 0.000 0.000 0.195 60 D C 2.007 178.289 176.300 -0.030 0.000 0.989 60 D CA 1.319 55.225 54.000 -0.157 0.000 0.827 60 D CB -0.049 40.627 40.800 -0.208 0.000 0.966 60 D HN 0.207 nan 8.370 nan 0.000 0.456 61 W N 0.574 121.825 121.300 -0.082 0.000 2.402 61 W HA -0.027 4.633 4.660 0.000 0.000 0.286 61 W C 2.119 178.603 176.519 -0.059 0.000 1.221 61 W CA 0.087 57.404 57.345 -0.048 0.000 1.257 61 W CB -0.714 28.724 29.460 -0.037 0.000 1.120 61 W HN 0.120 nan 8.180 nan 0.000 0.551 62 I N -0.523 120.092 120.570 0.075 0.000 2.252 62 I HA -0.251 3.919 4.170 0.000 0.000 0.245 62 I C 2.033 178.174 176.117 0.041 0.000 1.102 62 I CA 1.525 62.827 61.300 0.004 0.000 1.385 62 I CB -1.658 36.287 38.000 -0.092 0.000 1.064 62 I HN 0.133 nan 8.210 nan 0.000 0.414 63 H N 0.518 119.630 119.070 0.071 0.000 2.352 63 H HA -0.181 4.375 4.556 0.000 0.000 0.299 63 H C 2.318 177.682 175.328 0.061 0.000 1.097 63 H CA 1.291 57.368 56.048 0.050 0.000 1.311 63 H CB -0.013 29.767 29.762 0.030 0.000 1.377 63 H HN 0.422 nan 8.280 nan 0.000 0.504 64 Q N 0.260 120.181 119.800 0.202 0.000 2.084 64 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 64 Q C 2.649 178.714 176.000 0.109 0.000 0.978 64 Q CA 1.015 56.908 55.803 0.149 0.000 0.844 64 Q CB -0.030 28.810 28.738 0.170 0.000 0.898 64 Q HN 0.503 nan 8.270 nan 0.000 0.426 65 A N 0.878 123.761 122.820 0.105 0.000 1.969 65 A HA -0.058 4.262 4.320 0.000 0.000 0.218 65 A C 2.238 179.863 177.584 0.068 0.000 1.169 65 A CA 1.389 53.469 52.037 0.072 0.000 0.635 65 A CB -0.581 18.457 19.000 0.063 0.000 0.810 65 A HN 0.387 nan 8.150 nan 0.000 0.445 66 A N 0.190 123.061 122.820 0.086 0.000 1.898 66 A HA -0.150 4.170 4.320 0.000 0.000 0.216 66 A C 1.739 179.361 177.584 0.064 0.000 1.181 66 A CA 1.762 53.845 52.037 0.078 0.000 0.620 66 A CB -0.494 18.566 19.000 0.101 0.000 0.819 66 A HN 0.431 nan 8.150 nan 0.000 0.442 67 D N 0.016 120.457 120.400 0.069 0.000 2.178 67 D HA 0.011 4.651 4.640 0.000 0.000 0.202 67 D C 1.858 178.184 176.300 0.042 0.000 0.974 67 D CA 1.438 55.469 54.000 0.051 0.000 0.841 67 D CB -0.227 40.606 40.800 0.054 0.000 0.953 67 D HN 0.441 nan 8.370 nan 0.000 0.478 68 A N 0.074 122.922 122.820 0.046 0.000 2.275 68 A HA 0.488 4.808 4.320 0.000 0.000 0.212 68 A C 1.284 178.887 177.584 0.032 0.000 1.201 68 A CA 0.838 52.897 52.037 0.036 0.000 0.843 68 A CB -0.045 18.976 19.000 0.035 0.000 0.873 68 A HN 0.163 nan 8.150 nan 0.000 0.492 69 A N 0.022 122.864 122.820 0.036 0.000 2.745 69 A HA -0.199 4.121 4.320 0.000 0.000 0.296 69 A C -0.023 177.580 177.584 0.031 0.000 1.500 69 A CA 1.312 53.370 52.037 0.034 0.000 0.766 69 A CB -2.228 16.789 19.000 0.029 0.000 1.030 69 A HN 0.672 nan 8.150 nan 0.000 0.489 70 E N -0.060 120.159 120.200 0.032 0.000 2.231 70 E HA 0.470 4.820 4.350 0.000 0.000 0.277 70 E C -2.442 174.176 176.600 0.031 0.000 0.999 70 E CA -2.283 54.133 56.400 0.027 0.000 0.827 70 E CB 0.775 30.488 29.700 0.020 0.000 1.101 70 E HN 0.331 nan 8.360 nan 0.000 0.393 71 P HA -0.022 nan 4.420 nan 0.000 0.267 71 P C -1.032 176.286 177.300 0.031 0.000 1.200 71 P CA 0.011 63.134 63.100 0.038 0.000 0.772 71 P CB 0.538 32.265 31.700 0.046 0.000 0.855 72 V N 4.586 124.518 119.914 0.031 0.000 2.483 72 V HA 0.349 4.469 4.120 0.000 0.000 0.297 72 V C 0.141 176.246 176.094 0.019 0.000 1.027 72 V CA -0.432 61.883 62.300 0.024 0.000 0.855 72 V CB 1.568 33.406 31.823 0.026 0.000 0.995 72 V HN 0.373 nan 8.190 nan 0.000 0.424 73 I N 5.952 126.538 120.570 0.026 0.000 2.297 73 I HA 0.399 4.569 4.170 0.000 0.000 0.291 73 I C -0.662 175.473 176.117 0.029 0.000 1.033 73 I CA -0.374 60.939 61.300 0.021 0.000 1.253 73 I CB 1.337 39.377 38.000 0.066 0.000 1.396 73 I HN 0.396 nan 8.210 nan 0.000 0.476 74 L N 7.889 129.100 121.223 -0.020 0.000 2.325 74 L HA 0.508 4.848 4.340 0.000 0.000 0.281 74 L C -0.643 176.170 176.870 -0.095 0.000 1.004 74 L CA -0.112 54.717 54.840 -0.019 0.000 0.823 74 L CB 1.295 43.342 42.059 -0.020 0.000 1.236 74 L HN 0.435 nan 8.230 nan 0.000 0.415 75 N N 3.850 122.525 118.700 -0.041 0.000 2.621 75 N HA 0.420 5.160 4.740 0.000 0.000 0.237 75 N C 0.214 175.692 175.510 -0.053 0.000 0.997 75 N CA 0.185 53.160 53.050 -0.124 0.000 0.918 75 N CB 1.780 40.258 38.487 -0.015 0.000 1.122 75 N HN 0.751 nan 8.380 nan 0.000 0.510 76 A N 2.223 124.980 122.820 -0.106 0.000 2.238 76 A HA 0.400 4.720 4.320 0.000 0.000 0.208 76 A C 1.395 178.974 177.584 -0.008 0.000 1.177 76 A CA 0.646 52.660 52.037 -0.037 0.000 0.804 76 A CB -0.785 18.185 19.000 -0.051 0.000 0.823 76 A HN 0.887 nan 8.150 nan 0.000 0.482 77 G N -0.503 108.298 108.800 0.001 0.000 2.611 77 G HA2 -0.227 3.733 3.960 0.000 0.000 0.301 77 G HA3 -0.227 3.733 3.960 0.000 0.000 0.301 77 G C 1.343 176.299 174.900 0.092 0.000 1.233 77 G CA 0.379 45.525 45.100 0.077 0.000 0.993 77 G HN 1.280 nan 8.290 nan 0.000 0.553 78 G N -0.274 108.603 108.800 0.128 0.000 2.471 78 G HA2 0.192 4.152 3.960 0.000 0.000 0.219 78 G HA3 0.192 4.152 3.960 0.000 0.000 0.219 78 G C 1.826 176.799 174.900 0.123 0.000 1.125 78 G CA 1.175 46.394 45.100 0.197 0.000 0.775 78 G HN 0.708 nan 8.290 nan 0.000 0.548 79 L N 0.711 121.962 121.223 0.045 0.000 2.362 79 L HA -0.041 4.299 4.340 0.000 0.000 0.219 79 L C 2.938 179.800 176.870 -0.014 0.000 1.134 79 L CA 0.822 55.677 54.840 0.024 0.000 0.807 79 L CB -0.615 41.449 42.059 0.008 0.000 0.927 79 L HN 0.133 nan 8.230 nan 0.000 0.447 80 T N -1.361 113.111 114.554 -0.138 0.000 2.699 80 T HA -0.207 4.143 4.350 0.000 0.000 0.268 80 T C 1.537 176.113 174.700 -0.206 0.000 1.036 80 T CA 1.442 63.391 62.100 -0.253 0.000 1.147 80 T CB -0.276 68.327 68.868 -0.441 0.000 0.862 80 T HN 0.467 nan 8.240 nan 0.000 0.446 81 H N -0.036 119.136 119.070 0.171 0.000 2.575 81 H HA 0.240 4.796 4.556 0.000 0.000 0.267 81 H C 2.238 177.775 175.328 0.348 0.000 0.966 81 H CA 1.374 57.535 56.048 0.190 0.000 1.165 81 H CB 0.105 29.991 29.762 0.206 0.000 1.433 81 H HN 0.558 nan 8.280 nan 0.000 0.544 82 T N -3.140 111.634 114.554 0.368 0.000 2.964 82 T HA 0.085 4.435 4.350 0.000 0.000 0.250 82 T C 1.019 175.765 174.700 0.076 0.000 0.982 82 T CA -0.172 62.091 62.100 0.271 0.000 0.959 82 T CB 0.082 69.041 68.868 0.152 0.000 1.141 82 T HN 0.044 nan 8.240 nan 0.000 0.494 83 S N 1.403 117.111 115.700 0.013 0.000 2.404 83 S HA 0.462 4.932 4.470 0.000 0.000 0.309 83 S C 1.091 175.519 174.600 -0.287 0.000 1.076 83 S CA -0.638 57.490 58.200 -0.120 0.000 1.095 83 S CB 0.658 63.826 63.200 -0.053 0.000 0.972 83 S HN 0.233 nan 8.310 nan 0.000 0.484 84 V N 5.624 125.272 119.914 -0.443 0.000 2.548 84 V HA -0.072 4.049 4.120 0.000 0.000 0.249 84 V C 2.638 178.624 176.094 -0.179 0.000 1.055 84 V CA 1.979 64.024 62.300 -0.426 0.000 1.065 84 V CB -1.085 30.497 31.823 -0.401 0.000 0.681 84 V HN 0.914 nan 8.190 nan 0.000 0.462 85 A N -0.058 122.684 122.820 -0.130 0.000 1.933 85 A HA -0.178 4.142 4.320 0.000 0.000 0.218 85 A C 2.137 179.694 177.584 -0.046 0.000 1.175 85 A CA 1.917 53.915 52.037 -0.065 0.000 0.628 85 A CB -0.473 18.495 19.000 -0.053 0.000 0.814 85 A HN 0.445 nan 8.150 nan 0.000 0.444 86 L N -0.149 121.039 121.223 -0.058 0.000 2.109 86 L HA -0.048 4.292 4.340 0.000 0.000 0.207 86 L C 2.441 179.298 176.870 -0.023 0.000 1.086 86 L CA 2.099 56.913 54.840 -0.043 0.000 0.760 86 L CB -0.567 41.469 42.059 -0.038 0.000 0.910 86 L HN 0.486 nan 8.230 nan 0.000 0.437 87 R N -0.545 119.942 120.500 -0.021 0.000 2.073 87 R HA -0.184 4.156 4.340 0.000 0.000 0.234 87 R C 1.767 178.076 176.300 0.015 0.000 1.134 87 R CA 1.977 58.084 56.100 0.011 0.000 0.952 87 R CB -0.392 29.928 30.300 0.033 0.000 0.850 87 R HN 0.372 nan 8.270 nan 0.000 0.433 88 D N 0.348 120.750 120.400 0.004 0.000 2.144 88 D HA -0.107 4.533 4.640 0.000 0.000 0.199 88 D C 1.751 178.079 176.300 0.047 0.000 0.984 88 D CA 1.492 55.505 54.000 0.022 0.000 0.834 88 D CB -0.238 40.569 40.800 0.012 0.000 0.955 88 D HN 0.408 nan 8.370 nan 0.000 0.465 89 A N 0.264 123.114 122.820 0.050 0.000 1.902 89 A HA -0.180 4.140 4.320 0.000 0.000 0.217 89 A C 2.460 180.079 177.584 0.058 0.000 1.181 89 A CA 1.260 53.344 52.037 0.079 0.000 0.623 89 A CB -0.898 18.085 19.000 -0.028 0.000 0.818 89 A HN 0.359 nan 8.150 nan 0.000 0.443 90 C N -0.775 118.541 119.300 0.027 0.000 2.432 90 C HA 0.157 4.617 4.460 0.000 0.000 0.282 90 C C 3.111 178.123 174.990 0.037 0.000 1.388 90 C CA 0.413 59.448 59.018 0.028 0.000 1.777 90 C CB -1.404 26.346 27.740 0.016 0.000 1.882 90 C HN 0.684 nan 8.230 nan 0.000 0.520 91 A N 0.314 123.159 122.820 0.041 0.000 2.121 91 A HA -0.137 4.183 4.320 0.000 0.000 0.218 91 A C 2.065 179.675 177.584 0.044 0.000 1.154 91 A CA 1.140 53.201 52.037 0.041 0.000 0.679 91 A CB -0.421 18.603 19.000 0.039 0.000 0.795 91 A HN 0.699 nan 8.150 nan 0.000 0.458 92 E N -0.312 119.922 120.200 0.056 0.000 2.216 92 E HA 0.015 4.365 4.350 0.000 0.000 0.192 92 E C -0.177 176.455 176.600 0.053 0.000 0.988 92 E CA -0.145 56.290 56.400 0.058 0.000 0.834 92 E CB -0.176 29.574 29.700 0.084 0.000 0.772 92 E HN 0.594 nan 8.360 nan 0.000 0.479 93 L N 1.756 123.011 121.223 0.053 0.000 2.540 93 L HA -0.066 4.274 4.340 0.000 0.000 0.276 93 L C 1.557 178.452 176.870 0.041 0.000 1.212 93 L CA -0.121 54.748 54.840 0.048 0.000 0.893 93 L CB 0.569 42.653 42.059 0.043 0.000 1.138 93 L HN 0.091 nan 8.230 nan 0.000 0.491 94 S N 1.231 116.955 115.700 0.040 0.000 2.483 94 S HA 0.211 4.681 4.470 0.000 0.000 0.221 94 S C 0.815 175.439 174.600 0.039 0.000 1.030 94 S CA 0.066 58.288 58.200 0.037 0.000 0.925 94 S CB 0.285 63.506 63.200 0.034 0.000 0.795 94 S HN 0.652 nan 8.310 nan 0.000 0.511 95 A N 2.810 125.654 122.820 0.040 0.000 2.304 95 A HA 0.672 4.992 4.320 0.000 0.000 0.271 95 A C -2.610 175.002 177.584 0.048 0.000 1.091 95 A CA -1.679 50.385 52.037 0.044 0.000 0.812 95 A CB -0.576 18.449 19.000 0.041 0.000 1.056 95 A HN 0.272 nan 8.150 nan 0.000 0.489 96 P HA 0.243 nan 4.420 nan 0.000 0.266 96 P C -0.902 176.425 177.300 0.045 0.000 1.195 96 P CA 0.125 63.265 63.100 0.067 0.000 0.768 96 P CB 0.311 32.083 31.700 0.121 0.000 0.838 97 L N 4.711 125.946 121.223 0.021 0.000 2.333 97 L HA 0.536 4.876 4.340 0.000 0.000 0.280 97 L C -1.108 175.740 176.870 -0.037 0.000 1.004 97 L CA -0.249 54.591 54.840 0.000 0.000 0.820 97 L CB 0.784 42.843 42.059 0.001 0.000 1.247 97 L HN 0.224 nan 8.230 nan 0.000 0.416 98 I N 4.405 124.946 120.570 -0.050 0.000 2.389 98 I HA 0.384 4.554 4.170 0.000 0.000 0.288 98 I C -0.237 175.817 176.117 -0.105 0.000 0.999 98 I CA -0.538 60.702 61.300 -0.100 0.000 1.129 98 I CB 1.789 39.716 38.000 -0.122 0.000 1.288 98 I HN 0.631 nan 8.210 nan 0.000 0.444 99 E N 6.146 126.277 120.200 -0.115 0.000 2.229 99 E HA 0.461 4.811 4.350 0.000 0.000 0.283 99 E C -1.463 175.017 176.600 -0.199 0.000 1.030 99 E CA -0.465 55.849 56.400 -0.144 0.000 0.836 99 E CB 1.475 31.119 29.700 -0.092 0.000 1.068 99 E HN 0.358 nan 8.360 nan 0.000 0.401 100 V N 5.457 125.177 119.914 -0.324 0.000 2.555 100 V HA 0.331 4.451 4.120 0.000 0.000 0.302 100 V C -0.579 175.197 176.094 -0.530 0.000 1.038 100 V CA -0.739 61.324 62.300 -0.396 0.000 0.887 100 V CB 1.813 33.269 31.823 -0.611 0.000 0.991 100 V HN 0.704 nan 8.190 nan 0.000 0.434 101 H N 4.230 123.196 119.070 -0.174 0.000 2.589 101 H HA 0.478 5.034 4.556 0.000 0.000 0.351 101 H C 0.636 175.907 175.328 -0.096 0.000 1.074 101 H CA -0.490 55.493 56.048 -0.107 0.000 1.203 101 H CB 2.595 32.313 29.762 -0.074 0.000 1.558 101 H HN 0.486 nan 8.280 nan 0.000 0.522 102 I N 1.213 121.821 120.570 0.063 0.000 2.202 102 I HA -0.185 3.985 4.170 0.000 0.000 0.242 102 I C 1.343 177.493 176.117 0.055 0.000 1.091 102 I CA 1.011 62.346 61.300 0.058 0.000 1.368 102 I CB 0.055 38.117 38.000 0.104 0.000 1.058 102 I HN 0.407 nan 8.210 nan 0.000 0.410 103 S N 0.883 116.621 115.700 0.062 0.000 2.632 103 S HA 0.162 4.632 4.470 0.000 0.000 0.271 103 S C 0.144 174.745 174.600 0.001 0.000 1.260 103 S CA -0.770 57.447 58.200 0.027 0.000 1.010 103 S CB 1.111 64.321 63.200 0.016 0.000 0.965 103 S HN 0.199 nan 8.310 nan 0.000 0.534 104 N N 1.621 120.314 118.700 -0.012 0.000 2.400 104 N HA 0.020 4.760 4.740 0.000 0.000 0.267 104 N C 0.772 176.221 175.510 -0.102 0.000 1.208 104 N CA -0.002 53.034 53.050 -0.022 0.000 0.951 104 N CB 0.618 39.113 38.487 0.013 0.000 1.227 104 N HN 0.564 nan 8.380 nan 0.000 0.488 105 V N 4.691 124.462 119.914 -0.239 0.000 3.078 105 V HA -0.130 3.990 4.120 0.000 0.000 0.265 105 V C 1.304 177.114 176.094 -0.473 0.000 1.122 105 V CA 1.417 63.465 62.300 -0.420 0.000 1.141 105 V CB -0.680 30.755 31.823 -0.646 0.000 0.735 105 V HN 0.696 nan 8.190 nan 0.000 0.498 106 H N -1.021 117.976 119.070 -0.122 0.000 2.575 106 H HA 0.346 4.902 4.556 0.000 0.000 0.267 106 H C 1.807 177.077 175.328 -0.097 0.000 0.966 106 H CA 0.806 56.789 56.048 -0.108 0.000 1.165 106 H CB 0.346 30.061 29.762 -0.079 0.000 1.433 106 H HN 0.498 nan 8.280 nan 0.000 0.544 107 A N 0.949 123.760 122.820 -0.014 0.000 2.379 107 A HA 0.197 4.517 4.320 0.000 0.000 0.236 107 A C 1.223 178.764 177.584 -0.071 0.000 1.272 107 A CA -0.206 51.813 52.037 -0.029 0.000 0.886 107 A CB 0.181 19.172 19.000 -0.017 0.000 0.962 107 A HN 0.160 nan 8.150 nan 0.000 0.504 108 R N -0.427 119.997 120.500 -0.126 0.000 3.378 108 R HA 0.475 4.815 4.340 0.000 0.000 0.224 108 R C -0.743 175.417 176.300 -0.234 0.000 1.689 108 R CA -0.971 55.026 56.100 -0.172 0.000 0.985 108 R CB 0.029 30.203 30.300 -0.209 0.000 1.957 108 R HN 0.209 nan 8.270 nan 0.000 0.541 109 E N 1.690 121.670 120.200 -0.367 0.000 2.418 109 E HA -0.057 4.293 4.350 0.000 0.000 0.261 109 E C 0.600 176.904 176.600 -0.494 0.000 1.070 109 E CA 0.108 56.228 56.400 -0.466 0.000 0.931 109 E CB 0.421 29.646 29.700 -0.790 0.000 0.954 109 E HN 0.335 nan 8.360 nan 0.000 0.439 110 E N 1.295 121.323 120.200 -0.287 0.000 2.204 110 E HA -0.148 4.202 4.350 0.000 0.000 0.195 110 E C 1.652 178.163 176.600 -0.148 0.000 0.990 110 E CA 0.755 57.058 56.400 -0.161 0.000 0.821 110 E CB -0.192 29.480 29.700 -0.046 0.000 0.750 110 E HN 0.633 nan 8.360 nan 0.000 0.477 111 F N -0.099 119.787 119.950 -0.108 0.000 2.502 111 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 111 F C 1.812 177.433 175.800 -0.298 0.000 1.111 111 F CA 0.418 58.339 58.000 -0.132 0.000 1.445 111 F CB -0.369 38.571 39.000 -0.101 0.000 1.081 111 F HN -0.180 nan 8.300 nan 0.000 0.558 112 R N 0.592 120.668 120.500 -0.706 0.000 2.276 112 R HA 0.164 4.504 4.340 0.000 0.000 0.196 112 R C 1.540 177.603 176.300 -0.395 0.000 0.961 112 R CA 0.214 55.818 56.100 -0.827 0.000 1.024 112 R CB -0.172 29.674 30.300 -0.757 0.000 0.940 112 R HN 0.330 nan 8.270 nan 0.000 0.480 113 R N 0.095 120.454 120.500 -0.233 0.000 2.319 113 R HA 0.049 4.389 4.340 0.000 0.000 0.204 113 R C 0.306 176.649 176.300 0.072 0.000 0.954 113 R CA 0.246 56.293 56.100 -0.088 0.000 1.066 113 R CB 0.029 30.346 30.300 0.027 0.000 0.991 113 R HN 0.224 nan 8.270 nan 0.000 0.486 114 H N -0.051 119.014 119.070 -0.009 0.000 2.538 114 H HA 0.319 4.875 4.556 0.000 0.000 0.353 114 H C -1.407 173.974 175.328 0.090 0.000 1.109 114 H CA -0.283 55.769 56.048 0.008 0.000 1.192 114 H CB 2.102 31.834 29.762 -0.051 0.000 1.555 114 H HN -0.097 nan 8.280 nan 0.000 0.518 115 S N 3.998 119.302 115.700 -0.660 0.000 2.557 115 S HA 0.219 4.689 4.470 0.000 0.000 0.291 115 S C -0.276 173.941 174.600 -0.638 0.000 1.116 115 S CA -0.588 57.325 58.200 -0.478 0.000 0.992 115 S CB 0.798 63.906 63.200 -0.153 0.000 1.028 115 S HN 0.599 nan 8.310 nan 0.000 0.484 116 Y N 3.454 123.564 120.300 -0.317 0.000 2.457 116 Y HA 0.199 4.749 4.550 -0.000 0.000 0.292 116 Y C 1.691 177.544 175.900 -0.078 0.000 1.125 116 Y CA 0.874 58.891 58.100 -0.139 0.000 1.254 116 Y CB -0.011 38.424 38.460 -0.041 0.000 1.012 116 Y HN 0.592 nan 8.280 nan 0.000 0.555 117 L N -1.991 119.260 121.223 0.047 0.000 2.249 117 L HA -0.099 4.241 4.340 0.000 0.000 0.207 117 L C 2.326 179.199 176.870 0.005 0.000 1.090 117 L CA 0.604 55.459 54.840 0.026 0.000 0.802 117 L CB -0.504 41.554 42.059 -0.002 0.000 0.947 117 L HN -0.014 nan 8.230 nan 0.000 0.453 118 S N 0.545 116.236 115.700 -0.016 0.000 2.365 118 S HA -0.125 4.345 4.470 0.000 0.000 0.225 118 S C -0.377 174.223 174.600 -0.001 0.000 1.039 118 S CA 1.693 59.887 58.200 -0.011 0.000 1.033 118 S CB -1.174 62.018 63.200 -0.013 0.000 0.887 118 S HN 0.305 nan 8.310 nan 0.000 0.447 119 P HA -0.028 nan 4.420 nan 0.000 0.218 119 P C 1.213 178.527 177.300 0.024 0.000 1.148 119 P CA 0.841 63.955 63.100 0.023 0.000 0.822 119 P CB -0.206 31.520 31.700 0.043 0.000 0.784 120 I N -5.288 115.298 120.570 0.027 0.000 3.956 120 I HA 0.362 4.532 4.170 0.000 0.000 0.333 120 I C 0.853 176.979 176.117 0.014 0.000 1.302 120 I CA -0.752 60.563 61.300 0.026 0.000 1.122 120 I CB -0.896 37.126 38.000 0.036 0.000 1.013 120 I HN -0.262 nan 8.210 nan 0.000 0.405 121 A N 0.818 123.639 122.820 0.001 0.000 2.332 121 A HA 0.513 4.833 4.320 0.000 0.000 0.258 121 A C 1.355 178.924 177.584 -0.024 0.000 1.087 121 A CA 0.224 52.251 52.037 -0.016 0.000 0.802 121 A CB 0.098 19.079 19.000 -0.031 0.000 1.042 121 A HN 0.328 nan 8.150 nan 0.000 0.489 122 T N 0.717 115.248 114.554 -0.038 0.000 2.732 122 T HA 0.264 4.614 4.350 0.000 0.000 0.261 122 T C 0.996 175.631 174.700 -0.108 0.000 1.040 122 T CA 1.483 63.551 62.100 -0.053 0.000 1.145 122 T CB -0.208 68.635 68.868 -0.042 0.000 0.866 122 T HN 1.143 nan 8.240 nan 0.000 0.427 123 G N -0.275 108.432 108.800 -0.155 0.000 2.695 123 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 123 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 123 G C -1.994 172.822 174.900 -0.140 0.000 1.410 123 G CA -0.555 44.433 45.100 -0.186 0.000 0.844 123 G HN 0.152 nan 8.290 nan 0.000 0.478 124 V N 0.768 120.615 119.914 -0.111 0.000 2.577 124 V HA 0.491 4.611 4.120 0.000 0.000 0.303 124 V C -0.530 175.526 176.094 -0.063 0.000 1.042 124 V CA -0.505 61.755 62.300 -0.066 0.000 0.872 124 V CB 1.559 33.380 31.823 -0.003 0.000 0.998 124 V HN 0.639 nan 8.190 nan 0.000 0.423 125 I N 4.742 125.267 120.570 -0.075 0.000 2.362 125 I HA 0.629 4.799 4.170 0.000 0.000 0.289 125 I C -0.741 175.363 176.117 -0.021 0.000 0.994 125 I CA -0.763 60.498 61.300 -0.065 0.000 1.158 125 I CB 1.973 39.909 38.000 -0.108 0.000 1.315 125 I HN 0.284 nan 8.210 nan 0.000 0.451 126 V N 4.698 124.622 119.914 0.018 0.000 2.709 126 V HA 0.603 4.723 4.120 0.000 0.000 0.308 126 V C 0.724 176.838 176.094 0.033 0.000 1.062 126 V CA 0.050 62.383 62.300 0.055 0.000 0.901 126 V CB 1.687 33.557 31.823 0.080 0.000 1.003 126 V HN 1.012 nan 8.190 nan 0.000 0.425 127 G N 3.943 112.761 108.800 0.029 0.000 2.184 127 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 127 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 127 G C 0.444 175.353 174.900 0.015 0.000 0.975 127 G CA 0.518 45.631 45.100 0.022 0.000 0.642 127 G HN 0.672 nan 8.290 nan 0.000 0.536 128 L N 0.773 122.000 121.223 0.006 0.000 2.653 128 L HA 0.431 4.771 4.340 0.000 0.000 0.232 128 L C 1.911 178.789 176.870 0.014 0.000 1.169 128 L CA 0.290 55.133 54.840 0.005 0.000 0.951 128 L CB -0.679 41.377 42.059 -0.005 0.000 1.181 128 L HN 0.880 nan 8.230 nan 0.000 0.460 129 G N 0.992 109.805 108.800 0.022 0.000 2.575 129 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 129 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 129 G C 0.576 175.519 174.900 0.072 0.000 1.264 129 G CA 0.291 45.417 45.100 0.044 0.000 0.935 129 G HN 0.169 nan 8.290 nan 0.000 0.568 130 I N 0.832 121.467 120.570 0.108 0.000 2.614 130 I HA -0.055 4.115 4.170 0.000 0.000 0.258 130 I C 2.785 179.025 176.117 0.204 0.000 1.189 130 I CA 1.904 63.323 61.300 0.198 0.000 1.462 130 I CB -0.059 38.010 38.000 0.115 0.000 1.092 130 I HN 0.610 nan 8.210 nan 0.000 0.442 131 Q N 0.098 119.959 119.800 0.101 0.000 2.364 131 Q HA -0.134 4.206 4.340 0.000 0.000 0.207 131 Q C 2.146 178.180 176.000 0.055 0.000 0.970 131 Q CA 1.047 56.895 55.803 0.075 0.000 0.888 131 Q CB -0.120 28.644 28.738 0.043 0.000 0.951 131 Q HN 0.633 nan 8.270 nan 0.000 0.469 132 G N -0.161 108.645 108.800 0.010 0.000 2.469 132 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 132 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 132 G C 0.844 175.675 174.900 -0.116 0.000 1.136 132 G CA 0.855 45.901 45.100 -0.091 0.000 0.759 132 G HN 0.408 nan 8.290 nan 0.000 0.562 133 Y N 0.505 120.793 120.300 -0.022 0.000 2.181 133 Y HA 0.006 4.556 4.550 -0.000 0.000 0.288 133 Y C 2.805 178.695 175.900 -0.016 0.000 1.146 133 Y CA 0.934 59.018 58.100 -0.027 0.000 1.164 133 Y CB -0.206 38.230 38.460 -0.041 0.000 0.982 133 Y HN 0.079 nan 8.280 nan 0.000 0.515 134 L N -0.834 120.479 121.223 0.151 0.000 2.156 134 L HA -0.159 4.181 4.340 0.000 0.000 0.208 134 L C 2.053 178.963 176.870 0.066 0.000 1.095 134 L CA 0.910 55.802 54.840 0.087 0.000 0.770 134 L CB -0.645 41.452 42.059 0.063 0.000 0.914 134 L HN 0.277 nan 8.230 nan 0.000 0.439 135 L N -0.001 121.253 121.223 0.052 0.000 2.109 135 L HA -0.104 4.236 4.340 0.000 0.000 0.207 135 L C 2.921 179.828 176.870 0.061 0.000 1.086 135 L CA 0.926 55.794 54.840 0.047 0.000 0.760 135 L CB -0.692 41.380 42.059 0.023 0.000 0.910 135 L HN 0.206 nan 8.230 nan 0.000 0.437 136 A N 0.227 123.068 122.820 0.035 0.000 1.902 136 A HA -0.157 4.163 4.320 0.000 0.000 0.217 136 A C 2.279 179.927 177.584 0.107 0.000 1.181 136 A CA 1.333 53.394 52.037 0.040 0.000 0.623 136 A CB -0.649 18.340 19.000 -0.018 0.000 0.818 136 A HN 0.336 nan 8.150 nan 0.000 0.443 137 L N -1.235 120.042 121.223 0.090 0.000 2.046 137 L HA -0.188 4.152 4.340 0.000 0.000 0.208 137 L C 2.830 179.751 176.870 0.085 0.000 1.077 137 L CA 1.803 56.692 54.840 0.082 0.000 0.747 137 L CB -0.377 41.719 42.059 0.062 0.000 0.896 137 L HN 0.454 nan 8.230 nan 0.000 0.432 138 R N -1.013 119.541 120.500 0.090 0.000 2.092 138 R HA -0.231 4.109 4.340 0.000 0.000 0.231 138 R C 2.418 178.785 176.300 0.111 0.000 1.119 138 R CA 1.418 57.568 56.100 0.083 0.000 0.970 138 R CB -0.352 29.993 30.300 0.074 0.000 0.864 138 R HN 0.288 nan 8.270 nan 0.000 0.440 139 Y N 0.993 121.309 120.300 0.027 0.000 2.145 139 Y HA -0.202 4.349 4.550 0.000 0.000 0.286 139 Y C 1.715 177.648 175.900 0.056 0.000 1.145 139 Y CA 1.789 59.906 58.100 0.028 0.000 1.148 139 Y CB -0.181 38.252 38.460 -0.046 0.000 0.981 139 Y HN 0.028 nan 8.280 nan 0.000 0.507 140 L N -0.305 120.976 121.223 0.098 0.000 2.141 140 L HA -0.134 4.206 4.340 0.000 0.000 0.209 140 L C 2.663 179.531 176.870 -0.003 0.000 1.094 140 L CA 0.945 55.803 54.840 0.030 0.000 0.763 140 L CB -0.790 41.327 42.059 0.096 0.000 0.908 140 L HN 0.333 nan 8.230 nan 0.000 0.437 141 A N -0.628 122.198 122.820 0.010 0.000 2.119 141 A HA -0.151 4.169 4.320 0.000 0.000 0.217 141 A C 2.060 179.631 177.584 -0.023 0.000 1.153 141 A CA 1.075 53.112 52.037 -0.001 0.000 0.692 141 A CB -0.218 18.788 19.000 0.010 0.000 0.799 141 A HN 0.393 nan 8.150 nan 0.000 0.458 142 E N -1.467 118.714 120.200 -0.033 0.000 2.474 142 E HA 0.148 4.498 4.350 0.000 0.000 0.195 142 E C -0.362 176.138 176.600 -0.166 0.000 1.039 142 E CA -0.116 56.245 56.400 -0.065 0.000 0.881 142 E CB 0.134 29.820 29.700 -0.022 0.000 0.970 142 E HN 0.755 nan 8.360 nan 0.000 0.486 143 H N 0.000 118.920 119.070 -0.250 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.905 56.048 -0.238 0.000 1.023 143 H CB 0.000 29.515 29.762 -0.412 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496