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 3heb_1_A DATA FIRST_RESID 8 DATA SEQUENCE VTIVXIEDDL GHARLIEKNI RRAGVNNEII AFTDGTSALN YLFGDDKSGR DATA SEQUENCE VSAGRAQLVL LDLNLPDXTG IDILKLVKEN PHTRRSPVVI LTTTDDQREI DATA SEQUENCE QRCYDLGANV YITKPVNYEN FANAIRQLGL FFSVXQVPET EG 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.184 176.094 0.151 0.000 1.182 8 V CA 0.000 62.380 62.300 0.133 0.000 1.235 8 V CB 0.000 31.933 31.823 0.184 0.000 1.184 9 T N 2.613 117.242 114.554 0.126 0.000 2.824 9 T HA 0.841 5.191 4.350 -0.000 0.000 0.280 9 T C -0.438 174.299 174.700 0.062 0.000 0.995 9 T CA -0.542 61.609 62.100 0.084 0.000 1.009 9 T CB 1.583 70.511 68.868 0.101 0.000 0.955 9 T HN 0.449 nan 8.240 nan 0.000 0.452 10 I N 3.524 124.074 120.570 -0.033 0.000 2.315 10 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 10 I C 0.085 176.162 176.117 -0.067 0.000 1.006 10 I CA -0.874 60.369 61.300 -0.095 0.000 1.265 10 I CB 1.296 39.143 38.000 -0.256 0.000 1.387 10 I HN 0.452 nan 8.210 nan 0.000 0.475 14 E N 4.459 124.700 120.200 0.069 0.000 2.308 14 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 14 E C -0.329 176.298 176.600 0.045 0.000 0.890 14 E CA -0.510 55.925 56.400 0.058 0.000 0.754 14 E CB 1.696 31.435 29.700 0.065 0.000 1.207 14 E HN 0.497 nan 8.360 nan 0.000 0.426 15 D N 2.356 122.775 120.400 0.032 0.000 2.355 15 D HA -0.046 4.594 4.640 -0.000 0.000 0.206 15 D C -0.155 176.138 176.300 -0.011 0.000 1.010 15 D CA -0.063 53.947 54.000 0.016 0.000 0.875 15 D CB 0.169 40.977 40.800 0.014 0.000 0.966 15 D HN 0.389 nan 8.370 nan 0.000 0.512 16 D N 1.295 121.672 120.400 -0.039 0.000 2.338 16 D HA 0.034 4.674 4.640 -0.000 0.000 0.255 16 D C 1.547 177.824 176.300 -0.038 0.000 1.237 16 D CA -0.199 53.737 54.000 -0.106 0.000 0.883 16 D CB 1.029 41.627 40.800 -0.335 0.000 1.087 16 D HN 0.078 nan 8.370 nan 0.000 0.485 17 L N 3.338 124.547 121.223 -0.022 0.000 2.191 17 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 17 L C 2.388 179.279 176.870 0.034 0.000 1.103 17 L CA 1.072 55.915 54.840 0.004 0.000 0.769 17 L CB -0.194 41.864 42.059 -0.002 0.000 0.908 17 L HN 0.478 nan 8.230 nan 0.000 0.438 18 G N -1.218 107.612 108.800 0.051 0.000 2.394 18 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 18 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 18 G C 1.317 176.365 174.900 0.247 0.000 1.165 18 G CA 0.405 45.592 45.100 0.145 0.000 0.784 18 G HN 0.455 nan 8.290 nan 0.000 0.535 19 H N 0.306 119.431 119.070 0.092 0.000 2.395 19 H HA 0.108 4.664 4.556 -0.000 0.000 0.299 19 H C 2.987 178.296 175.328 -0.033 0.000 1.070 19 H CA 0.368 56.452 56.048 0.061 0.000 1.356 19 H CB 0.201 30.093 29.762 0.216 0.000 1.401 19 H HN 0.426 nan 8.280 nan 0.000 0.524 20 A N 1.517 124.409 122.820 0.120 0.000 1.908 20 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 20 A C 2.269 179.837 177.584 -0.026 0.000 1.181 20 A CA 1.392 53.446 52.037 0.028 0.000 0.627 20 A CB -0.329 18.677 19.000 0.009 0.000 0.818 20 A HN 0.335 nan 8.150 nan 0.000 0.445 21 R N -1.391 119.100 120.500 -0.015 0.000 2.153 21 R HA 0.043 4.383 4.340 -0.000 0.000 0.218 21 R C 2.019 178.268 176.300 -0.084 0.000 1.072 21 R CA 1.013 57.090 56.100 -0.039 0.000 0.990 21 R CB -0.327 29.967 30.300 -0.010 0.000 0.889 21 R HN 0.509 nan 8.270 nan 0.000 0.452 22 L N 0.839 121.984 121.223 -0.131 0.000 2.095 22 L HA -0.019 4.321 4.340 -0.000 0.000 0.204 22 L C 1.846 178.515 176.870 -0.336 0.000 1.080 22 L CA 1.505 56.169 54.840 -0.294 0.000 0.759 22 L CB -0.100 41.623 42.059 -0.559 0.000 0.914 22 L HN 0.050 nan 8.230 nan 0.000 0.439 23 I N -0.311 120.087 120.570 -0.287 0.000 2.179 23 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 23 I C 2.566 178.588 176.117 -0.159 0.000 1.088 23 I CA 1.728 62.897 61.300 -0.219 0.000 1.357 23 I CB -0.462 37.471 38.000 -0.113 0.000 1.051 23 I HN 0.435 nan 8.210 nan 0.000 0.409 24 E N 2.082 122.204 120.200 -0.131 0.000 2.051 24 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 24 E C 2.159 178.694 176.600 -0.109 0.000 0.991 24 E CA 1.738 58.069 56.400 -0.115 0.000 0.799 24 E CB 0.006 29.646 29.700 -0.100 0.000 0.748 24 E HN 0.558 nan 8.360 nan 0.000 0.449 25 K N -0.314 120.021 120.400 -0.109 0.000 2.217 25 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 25 K C 1.640 178.182 176.600 -0.097 0.000 1.051 25 K CA 1.094 57.325 56.287 -0.092 0.000 0.952 25 K CB -0.069 32.382 32.500 -0.082 0.000 0.736 25 K HN 0.017 nan 8.250 nan 0.000 0.453 26 N N 0.886 119.509 118.700 -0.128 0.000 2.416 26 N HA 0.001 4.741 4.740 -0.000 0.000 0.177 26 N C 1.552 177.011 175.510 -0.086 0.000 1.036 26 N CA 0.592 53.572 53.050 -0.117 0.000 0.901 26 N CB 0.138 38.525 38.487 -0.166 0.000 0.976 26 N HN 0.203 nan 8.380 nan 0.000 0.444 27 I N 1.331 121.844 120.570 -0.095 0.000 2.353 27 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 27 I C 2.031 178.111 176.117 -0.062 0.000 1.119 27 I CA 0.858 62.106 61.300 -0.086 0.000 1.417 27 I CB -0.514 37.408 38.000 -0.130 0.000 1.078 27 I HN 0.016 nan 8.210 nan 0.000 0.421 28 R N 0.404 120.866 120.500 -0.064 0.000 2.090 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 28 R C 2.174 178.456 176.300 -0.031 0.000 1.110 28 R CA 0.687 56.761 56.100 -0.045 0.000 0.973 28 R CB -0.912 29.359 30.300 -0.048 0.000 0.869 28 R HN 0.331 nan 8.270 nan 0.000 0.440 29 R N 0.598 121.075 120.500 -0.038 0.000 2.127 29 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 29 R C 1.633 177.925 176.300 -0.013 0.000 1.134 29 R CA 1.480 57.563 56.100 -0.028 0.000 0.975 29 R CB -0.129 30.147 30.300 -0.040 0.000 0.865 29 R HN 0.202 nan 8.270 nan 0.000 0.447 30 A N -0.745 122.071 122.820 -0.007 0.000 2.238 30 A HA 0.180 4.500 4.320 -0.000 0.000 0.208 30 A C 1.271 178.871 177.584 0.028 0.000 1.177 30 A CA 0.844 52.891 52.037 0.017 0.000 0.804 30 A CB -0.022 18.997 19.000 0.031 0.000 0.823 30 A HN 0.525 nan 8.150 nan 0.000 0.482 31 G N -1.813 106.996 108.800 0.016 0.000 2.157 31 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.239 31 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.239 31 G C 0.126 175.047 174.900 0.035 0.000 0.982 31 G CA 0.072 45.185 45.100 0.022 0.000 0.650 31 G HN 0.749 nan 8.290 nan 0.000 0.527 32 V N 1.009 120.944 119.914 0.035 0.000 2.408 32 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 32 V C 1.106 177.206 176.094 0.010 0.000 1.047 32 V CA 0.538 62.869 62.300 0.051 0.000 0.937 32 V CB 1.044 32.884 31.823 0.029 0.000 0.999 32 V HN 0.445 nan 8.190 nan 0.000 0.472 33 N N 3.304 122.021 118.700 0.028 0.000 2.236 33 N HA 0.100 4.840 4.740 -0.000 0.000 0.196 33 N C 0.094 175.606 175.510 0.004 0.000 1.114 33 N CA -0.344 52.710 53.050 0.006 0.000 0.859 33 N CB 0.234 38.728 38.487 0.012 0.000 0.982 33 N HN 0.633 nan 8.380 nan 0.000 0.493 34 N N 2.533 121.246 118.700 0.021 0.000 2.345 34 N HA -0.073 4.667 4.740 -0.000 0.000 0.243 34 N C -0.113 175.377 175.510 -0.033 0.000 1.246 34 N CA 0.314 53.377 53.050 0.021 0.000 0.863 34 N CB 0.424 38.947 38.487 0.061 0.000 1.096 34 N HN 0.218 nan 8.380 nan 0.000 0.446 35 E N 1.549 121.737 120.200 -0.020 0.000 2.414 35 E HA 0.021 4.370 4.350 -0.000 0.000 0.263 35 E C -0.425 176.125 176.600 -0.083 0.000 1.000 35 E CA 0.477 56.849 56.400 -0.047 0.000 0.914 35 E CB 0.444 30.128 29.700 -0.027 0.000 0.948 35 E HN 0.427 nan 8.360 nan 0.000 0.444 36 I N 3.990 124.489 120.570 -0.118 0.000 2.410 36 I HA 0.322 4.491 4.170 -0.000 0.000 0.286 36 I C -0.224 175.766 176.117 -0.211 0.000 1.009 36 I CA -0.864 60.342 61.300 -0.157 0.000 1.111 36 I CB 1.543 39.449 38.000 -0.157 0.000 1.262 36 I HN 0.518 nan 8.210 nan 0.000 0.443 37 I N 6.430 126.831 120.570 -0.282 0.000 2.330 37 I HA 0.636 4.806 4.170 -0.000 0.000 0.289 37 I C -0.029 175.700 176.117 -0.646 0.000 1.001 37 I CA -0.206 60.805 61.300 -0.480 0.000 1.193 37 I CB 0.958 38.604 38.000 -0.590 0.000 1.345 37 I HN 0.663 nan 8.210 nan 0.000 0.461 38 A N 7.113 129.542 122.820 -0.651 0.000 2.306 38 A HA 0.769 5.089 4.320 -0.000 0.000 0.314 38 A C -1.388 175.717 177.584 -0.798 0.000 1.164 38 A CA -0.259 51.444 52.037 -0.557 0.000 0.822 38 A CB 0.496 19.325 19.000 -0.285 0.000 1.130 38 A HN 0.635 nan 8.150 nan 0.000 0.496 39 F N 0.494 120.409 119.950 -0.058 0.000 2.539 39 F HA 0.389 4.916 4.527 -0.000 0.000 0.318 39 F C 1.304 177.094 175.800 -0.016 0.000 1.135 39 F CA -0.270 57.709 58.000 -0.035 0.000 0.915 39 F CB 2.468 41.457 39.000 -0.019 0.000 1.176 39 F HN 0.592 nan 8.300 nan 0.000 0.440 40 T N -2.510 112.137 114.554 0.156 0.000 3.086 40 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 40 T C -0.334 174.418 174.700 0.086 0.000 1.074 40 T CA 0.102 62.255 62.100 0.088 0.000 0.988 40 T CB -0.793 68.102 68.868 0.046 0.000 0.988 40 T HN 0.572 nan 8.240 nan 0.000 0.530 41 D N -1.537 118.932 120.400 0.115 0.000 2.661 41 D HA 0.529 5.169 4.640 -0.000 0.000 0.228 41 D C 1.148 177.485 176.300 0.062 0.000 1.183 41 D CA -0.767 53.276 54.000 0.071 0.000 0.844 41 D CB 0.873 41.704 40.800 0.053 0.000 1.555 41 D HN -0.097 nan 8.370 nan 0.000 0.453 42 G N -0.128 108.694 108.800 0.036 0.000 2.448 42 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 42 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 42 G C 1.120 176.012 174.900 -0.012 0.000 1.135 42 G CA 1.124 46.236 45.100 0.020 0.000 0.784 42 G HN 0.528 nan 8.290 nan 0.000 0.543 43 T N 1.740 116.287 114.554 -0.011 0.000 2.622 43 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 43 T C 2.938 177.599 174.700 -0.065 0.000 1.047 43 T CA 2.227 64.314 62.100 -0.023 0.000 1.159 43 T CB -0.503 68.361 68.868 -0.007 0.000 0.863 43 T HN 0.529 nan 8.240 nan 0.000 0.422 44 S N 2.042 117.692 115.700 -0.084 0.000 2.382 44 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 44 S C 2.405 176.667 174.600 -0.563 0.000 1.027 44 S CA 0.990 59.086 58.200 -0.174 0.000 0.991 44 S CB -0.673 62.517 63.200 -0.016 0.000 0.823 44 S HN 0.517 nan 8.310 nan 0.000 0.469 45 A N 2.129 124.593 122.820 -0.594 0.000 1.902 45 A HA 0.150 4.469 4.320 -0.000 0.000 0.217 45 A C 2.319 179.708 177.584 -0.326 0.000 1.181 45 A CA 1.388 52.945 52.037 -0.799 0.000 0.623 45 A CB -0.848 18.026 19.000 -0.210 0.000 0.818 45 A HN 0.528 nan 8.150 nan 0.000 0.443 46 L N -0.378 120.791 121.223 -0.089 0.000 2.141 46 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 46 L C 2.483 179.435 176.870 0.137 0.000 1.094 46 L CA 1.423 56.353 54.840 0.151 0.000 0.763 46 L CB -0.602 41.549 42.059 0.154 0.000 0.908 46 L HN 0.600 nan 8.230 nan 0.000 0.437 47 N N 0.150 118.843 118.700 -0.013 0.000 2.043 47 N HA -0.322 4.418 4.740 -0.000 0.000 0.193 47 N C 1.975 177.484 175.510 -0.002 0.000 1.037 47 N CA 1.770 54.822 53.050 0.003 0.000 0.851 47 N CB -0.376 38.095 38.487 -0.026 0.000 1.027 47 N HN 0.318 nan 8.380 nan 0.000 0.422 48 Y N 0.016 120.190 120.300 -0.210 0.000 2.145 48 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 48 Y C 1.838 177.667 175.900 -0.118 0.000 1.145 48 Y CA 1.286 59.304 58.100 -0.136 0.000 1.148 48 Y CB -0.505 37.856 38.460 -0.165 0.000 0.981 48 Y HN 0.123 nan 8.280 nan 0.000 0.507 49 L N -1.038 119.997 121.223 -0.313 0.000 2.109 49 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 49 L C 1.779 178.238 176.870 -0.686 0.000 1.086 49 L CA 1.792 56.297 54.840 -0.558 0.000 0.760 49 L CB -1.085 40.649 42.059 -0.542 0.000 0.910 49 L HN 0.265 nan 8.230 nan 0.000 0.437 50 F N -1.390 118.485 119.950 -0.124 0.000 2.717 50 F HA 0.484 5.011 4.527 0.000 0.000 0.297 50 F C 1.480 177.227 175.800 -0.089 0.000 1.113 50 F CA 0.325 58.273 58.000 -0.085 0.000 1.319 50 F CB -0.113 38.857 39.000 -0.050 0.000 1.097 50 F HN 0.095 nan 8.300 nan 0.000 0.595 51 G N 0.799 109.623 108.800 0.040 0.000 2.795 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.664 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.664 51 G C 0.007 174.930 174.900 0.039 0.000 1.381 51 G CA -0.221 44.885 45.100 0.010 0.000 0.853 51 G HN 0.114 nan 8.290 nan 0.000 0.545 52 D N 0.204 120.616 120.400 0.020 0.000 2.178 52 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 52 D C 2.041 178.350 176.300 0.015 0.000 0.974 52 D CA 1.876 55.887 54.000 0.018 0.000 0.841 52 D CB -0.191 40.617 40.800 0.012 0.000 0.953 52 D HN 0.691 nan 8.370 nan 0.000 0.478 53 D N 0.243 120.651 120.400 0.014 0.000 2.347 53 D HA -0.106 4.534 4.640 -0.000 0.000 0.215 53 D C 0.698 177.009 176.300 0.019 0.000 0.976 53 D CA 0.303 54.309 54.000 0.011 0.000 0.884 53 D CB 0.050 40.854 40.800 0.006 0.000 0.915 53 D HN -0.182 nan 8.370 nan 0.000 0.526 54 K N -0.870 119.556 120.400 0.043 0.000 3.407 54 K HA -0.201 4.118 4.320 -0.000 0.000 0.312 54 K C 1.274 177.926 176.600 0.088 0.000 1.302 54 K CA 1.120 57.441 56.287 0.056 0.000 0.931 54 K CB -2.637 29.845 32.500 -0.030 0.000 1.257 54 K HN 0.514 nan 8.250 nan 0.000 0.454 55 S N -1.134 114.627 115.700 0.101 0.000 2.496 55 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 55 S C 1.542 176.278 174.600 0.227 0.000 0.996 55 S CA 1.330 59.603 58.200 0.121 0.000 0.927 55 S CB 0.427 63.662 63.200 0.058 0.000 0.774 55 S HN 0.965 nan 8.310 nan 0.000 0.524 56 G N 1.697 110.642 108.800 0.242 0.000 2.179 56 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 56 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 56 G C 0.928 175.784 174.900 -0.074 0.000 0.977 56 G CA 0.347 45.545 45.100 0.164 0.000 0.641 56 G HN 0.514 nan 8.290 nan 0.000 0.533 57 R N 0.156 120.551 120.500 -0.175 0.000 2.159 57 R HA -0.017 4.323 4.340 -0.000 0.000 0.237 57 R C 2.844 178.978 176.300 -0.277 0.000 1.131 57 R CA 1.755 57.609 56.100 -0.409 0.000 0.982 57 R CB -0.357 29.765 30.300 -0.297 0.000 0.868 57 R HN 0.831 nan 8.270 nan 0.000 0.453 58 V N -2.668 117.129 119.914 -0.195 0.000 2.594 58 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 58 V C 1.737 177.699 176.094 -0.219 0.000 1.069 58 V CA 1.897 64.083 62.300 -0.190 0.000 1.082 58 V CB -0.271 31.429 31.823 -0.205 0.000 0.680 58 V HN 0.081 nan 8.190 nan 0.000 0.469 59 S N 0.411 115.972 115.700 -0.232 0.000 2.496 59 S HA 0.439 4.909 4.470 -0.000 0.000 0.224 59 S C 1.314 175.867 174.600 -0.079 0.000 0.996 59 S CA 0.387 58.471 58.200 -0.193 0.000 0.927 59 S CB -0.355 62.705 63.200 -0.234 0.000 0.774 59 S HN 0.888 nan 8.310 nan 0.000 0.524 60 A N 1.101 123.871 122.820 -0.083 0.000 2.561 60 A HA 0.416 4.736 4.320 -0.000 0.000 0.251 60 A C 1.502 179.092 177.584 0.010 0.000 1.062 60 A CA 0.658 52.703 52.037 0.013 0.000 0.761 60 A CB -0.925 17.998 19.000 -0.128 0.000 0.986 60 A HN 0.949 nan 8.150 nan 0.000 0.510 61 G N 2.360 111.186 108.800 0.043 0.000 2.179 61 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 61 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 61 G C 0.418 175.325 174.900 0.011 0.000 0.977 61 G CA 0.589 45.703 45.100 0.023 0.000 0.641 61 G HN 0.940 nan 8.290 nan 0.000 0.533 62 R N 0.342 120.844 120.500 0.004 0.000 2.490 62 R HA 0.610 4.950 4.340 -0.000 0.000 0.278 62 R C 0.332 176.646 176.300 0.023 0.000 1.069 62 R CA 0.371 56.476 56.100 0.008 0.000 1.080 62 R CB 1.058 31.351 30.300 -0.013 0.000 1.030 62 R HN 0.497 nan 8.270 nan 0.000 0.491 63 A N 3.549 126.392 122.820 0.039 0.000 2.316 63 A HA 0.276 4.595 4.320 -0.000 0.000 0.324 63 A C -0.776 176.856 177.584 0.080 0.000 1.375 63 A CA -0.639 51.426 52.037 0.048 0.000 0.882 63 A CB 0.503 19.526 19.000 0.039 0.000 1.152 63 A HN 0.748 nan 8.150 nan 0.000 0.512 64 Q N 1.704 121.557 119.800 0.088 0.000 2.379 64 Q HA 0.744 5.084 4.340 -0.000 0.000 0.278 64 Q C -1.691 174.385 176.000 0.127 0.000 1.068 64 Q CA -0.910 54.964 55.803 0.118 0.000 0.816 64 Q CB 2.009 30.817 28.738 0.117 0.000 1.387 64 Q HN 0.552 nan 8.270 nan 0.000 0.413 65 L N 2.199 123.514 121.223 0.153 0.000 2.329 65 L HA 0.727 5.067 4.340 -0.000 0.000 0.279 65 L C -1.102 175.820 176.870 0.088 0.000 1.014 65 L CA -0.741 54.188 54.840 0.149 0.000 0.814 65 L CB 2.112 44.317 42.059 0.244 0.000 1.257 65 L HN 0.653 nan 8.230 nan 0.000 0.424 66 V N 3.587 123.548 119.914 0.079 0.000 2.448 66 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 66 V C -0.727 175.392 176.094 0.042 0.000 1.025 66 V CA -0.740 61.599 62.300 0.065 0.000 0.859 66 V CB 1.569 33.438 31.823 0.077 0.000 0.988 66 V HN 0.605 nan 8.190 nan 0.000 0.431 67 L N 5.935 127.173 121.223 0.025 0.000 2.264 67 L HA 0.615 4.955 4.340 -0.000 0.000 0.289 67 L C -0.435 176.446 176.870 0.018 0.000 1.044 67 L CA -0.098 54.747 54.840 0.008 0.000 0.807 67 L CB 1.282 43.337 42.059 -0.008 0.000 1.192 67 L HN 0.806 nan 8.230 nan 0.000 0.425 68 L N 4.191 125.412 121.223 -0.004 0.000 2.409 68 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 68 L C -0.700 176.151 176.870 -0.032 0.000 0.980 68 L CA -0.338 54.503 54.840 0.001 0.000 0.826 68 L CB 1.880 43.944 42.059 0.007 0.000 1.268 68 L HN 0.477 nan 8.230 nan 0.000 0.407 69 D N 3.237 123.635 120.400 -0.002 0.000 2.210 69 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 69 D C 0.808 177.104 176.300 -0.006 0.000 1.078 69 D CA -0.106 53.888 54.000 -0.010 0.000 0.875 69 D CB 1.304 42.123 40.800 0.031 0.000 1.175 69 D HN 0.616 nan 8.370 nan 0.000 0.440 70 L N 2.294 123.507 121.223 -0.018 0.000 2.313 70 L HA 0.085 4.425 4.340 -0.000 0.000 0.214 70 L C 0.572 177.452 176.870 0.017 0.000 1.119 70 L CA 0.365 55.208 54.840 0.005 0.000 0.809 70 L CB -0.257 41.813 42.059 0.019 0.000 0.933 70 L HN 0.310 nan 8.230 nan 0.000 0.449 71 N N 1.855 120.565 118.700 0.016 0.000 2.868 71 N HA 0.332 5.072 4.740 -0.000 0.000 0.252 71 N C -0.611 174.908 175.510 0.016 0.000 1.130 71 N CA 0.215 53.276 53.050 0.017 0.000 1.026 71 N CB 0.765 39.262 38.487 0.017 0.000 1.335 71 N HN 0.186 nan 8.380 nan 0.000 0.516 72 L N 1.709 122.943 121.223 0.019 0.000 2.352 72 L HA 0.452 4.791 4.340 -0.000 0.000 0.269 72 L C -0.548 176.332 176.870 0.016 0.000 1.034 72 L CA -1.579 53.273 54.840 0.021 0.000 0.806 72 L CB 1.310 43.386 42.059 0.028 0.000 1.244 72 L HN 0.130 nan 8.230 nan 0.000 0.447 73 P HA -0.051 nan 4.420 nan 0.000 0.222 73 P C -0.386 176.921 177.300 0.011 0.000 1.153 73 P CA 0.809 63.916 63.100 0.012 0.000 0.798 73 P CB 0.060 31.767 31.700 0.012 0.000 0.796 77 G N 2.507 111.322 108.800 0.025 0.000 2.470 77 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.220 77 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.220 77 G C 1.516 176.435 174.900 0.031 0.000 1.121 77 G CA 0.837 45.954 45.100 0.028 0.000 0.766 77 G HN 0.803 nan 8.290 nan 0.000 0.553 78 I N 0.818 121.407 120.570 0.031 0.000 2.264 78 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 78 I C 2.071 178.207 176.117 0.032 0.000 1.111 78 I CA 1.203 62.524 61.300 0.034 0.000 1.382 78 I CB -0.083 37.939 38.000 0.037 0.000 1.060 78 I HN 0.100 nan 8.210 nan 0.000 0.418 79 D N 0.645 121.061 120.400 0.026 0.000 2.224 79 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 79 D C 2.248 178.566 176.300 0.030 0.000 0.965 79 D CA 1.092 55.103 54.000 0.018 0.000 0.852 79 D CB 0.085 40.888 40.800 0.005 0.000 0.947 79 D HN 0.385 nan 8.370 nan 0.000 0.494 80 I N 0.893 121.491 120.570 0.047 0.000 2.252 80 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 80 I C 2.581 178.762 176.117 0.106 0.000 1.102 80 I CA 0.493 61.844 61.300 0.086 0.000 1.385 80 I CB -0.110 37.940 38.000 0.085 0.000 1.064 80 I HN 0.016 nan 8.210 nan 0.000 0.414 81 L N 1.252 122.519 121.223 0.073 0.000 2.012 81 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 81 L C 2.685 179.599 176.870 0.073 0.000 1.073 81 L CA 1.855 56.735 54.840 0.067 0.000 0.748 81 L CB -0.358 41.726 42.059 0.042 0.000 0.891 81 L HN 0.241 nan 8.230 nan 0.000 0.431 82 K N -0.029 120.405 120.400 0.056 0.000 2.063 82 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 82 K C 2.099 178.734 176.600 0.057 0.000 1.048 82 K CA 1.568 57.883 56.287 0.046 0.000 0.928 82 K CB -0.145 32.370 32.500 0.025 0.000 0.713 82 K HN 0.373 nan 8.250 nan 0.000 0.442 83 L N 0.480 121.740 121.223 0.062 0.000 2.093 83 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 83 L C 2.373 179.416 176.870 0.288 0.000 1.085 83 L CA 0.667 55.542 54.840 0.058 0.000 0.755 83 L CB -0.317 41.687 42.059 -0.092 0.000 0.904 83 L HN 0.049 nan 8.230 nan 0.000 0.435 84 V N -0.475 119.636 119.914 0.329 0.000 2.358 84 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 84 V C 2.282 178.472 176.094 0.160 0.000 1.047 84 V CA 1.431 63.901 62.300 0.284 0.000 1.035 84 V CB -0.433 31.478 31.823 0.148 0.000 0.658 84 V HN 0.344 nan 8.190 nan 0.000 0.452 85 K N -0.240 120.230 120.400 0.117 0.000 2.487 85 K HA 0.038 4.358 4.320 -0.000 0.000 0.192 85 K C 1.737 178.377 176.600 0.068 0.000 1.027 85 K CA 0.526 56.860 56.287 0.078 0.000 1.054 85 K CB 0.216 32.754 32.500 0.064 0.000 0.824 85 K HN 0.552 nan 8.250 nan 0.000 0.510 86 E N 0.236 120.485 120.200 0.082 0.000 2.290 86 E HA 0.003 4.353 4.350 -0.000 0.000 0.197 86 E C 0.472 177.109 176.600 0.061 0.000 0.948 86 E CA -0.157 56.276 56.400 0.056 0.000 0.895 86 E CB 0.334 30.056 29.700 0.038 0.000 0.865 86 E HN 0.114 nan 8.360 nan 0.000 0.486 87 N N 1.287 120.059 118.700 0.120 0.000 2.458 87 N HA 0.031 4.770 4.740 -0.000 0.000 0.270 87 N C -2.123 173.416 175.510 0.048 0.000 1.102 87 N CA -1.543 51.588 53.050 0.135 0.000 0.967 87 N CB 1.440 40.133 38.487 0.343 0.000 1.078 87 N HN -0.229 nan 8.380 nan 0.000 0.471 88 P HA -0.139 nan 4.420 nan 0.000 0.216 88 P C -0.093 177.028 177.300 -0.299 0.000 1.154 88 P CA 1.699 64.655 63.100 -0.240 0.000 0.865 88 P CB 0.031 31.484 31.700 -0.412 0.000 0.789 89 H N -2.851 116.228 119.070 0.015 0.000 2.524 89 H HA 0.174 4.730 4.556 -0.000 0.000 0.280 89 H C 1.150 176.439 175.328 -0.066 0.000 1.018 89 H CA 1.260 57.294 56.048 -0.024 0.000 1.165 89 H CB -0.403 29.338 29.762 -0.036 0.000 1.411 89 H HN 0.240 nan 8.280 nan 0.000 0.569 90 T N -3.099 111.463 114.554 0.014 0.000 3.074 90 T HA -0.014 4.336 4.350 -0.000 0.000 0.258 90 T C 1.800 176.499 174.700 -0.002 0.000 0.891 90 T CA -0.294 61.779 62.100 -0.045 0.000 0.867 90 T CB 0.139 68.901 68.868 -0.177 0.000 1.261 90 T HN 0.350 nan 8.240 nan 0.000 0.537 91 R N 1.699 122.211 120.500 0.021 0.000 2.120 91 R HA 0.096 4.436 4.340 -0.000 0.000 0.234 91 R C 2.430 178.745 176.300 0.025 0.000 1.123 91 R CA 1.081 57.199 56.100 0.031 0.000 0.975 91 R CB -0.496 29.821 30.300 0.028 0.000 0.866 91 R HN 0.270 nan 8.270 nan 0.000 0.446 92 R N 1.390 121.899 120.500 0.014 0.000 2.280 92 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 92 R C -0.252 176.065 176.300 0.027 0.000 1.043 92 R CA 0.327 56.438 56.100 0.018 0.000 1.006 92 R CB 0.171 30.476 30.300 0.009 0.000 0.885 92 R HN 0.141 nan 8.270 nan 0.000 0.467 93 S N 2.950 118.667 115.700 0.027 0.000 2.488 93 S HA 0.171 4.641 4.470 -0.000 0.000 0.278 93 S C -2.337 172.295 174.600 0.053 0.000 1.259 93 S CA -1.078 57.145 58.200 0.038 0.000 1.061 93 S CB 1.323 64.540 63.200 0.028 0.000 0.910 93 S HN 0.204 nan 8.310 nan 0.000 0.491 94 P HA 0.127 nan 4.420 nan 0.000 0.268 94 P C -0.959 176.389 177.300 0.080 0.000 1.204 94 P CA -0.193 62.955 63.100 0.081 0.000 0.768 94 P CB 0.524 32.284 31.700 0.099 0.000 0.842 95 V N 4.483 124.438 119.914 0.069 0.000 2.487 95 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 95 V C 0.266 176.380 176.094 0.034 0.000 1.028 95 V CA -0.719 61.610 62.300 0.049 0.000 0.860 95 V CB 2.193 34.037 31.823 0.035 0.000 0.991 95 V HN 0.253 nan 8.190 nan 0.000 0.427 96 V N 6.017 125.947 119.914 0.026 0.000 2.334 96 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 96 V C 0.017 176.069 176.094 -0.069 0.000 1.016 96 V CA -0.525 61.776 62.300 0.002 0.000 0.832 96 V CB 1.495 33.345 31.823 0.045 0.000 0.999 96 V HN 0.595 nan 8.190 nan 0.000 0.439 97 I N 5.949 126.423 120.570 -0.161 0.000 2.496 97 I HA 0.239 4.408 4.170 -0.000 0.000 0.285 97 I C -0.159 175.727 176.117 -0.386 0.000 1.080 97 I CA -0.095 61.026 61.300 -0.299 0.000 1.404 97 I CB 1.182 38.891 38.000 -0.485 0.000 1.403 97 I HN 0.404 nan 8.210 nan 0.000 0.539 98 L N 7.097 128.154 121.223 -0.277 0.000 2.454 98 L HA 0.477 4.817 4.340 -0.000 0.000 0.258 98 L C -0.353 176.406 176.870 -0.185 0.000 1.025 98 L CA 0.314 55.025 54.840 -0.214 0.000 0.901 98 L CB 1.308 43.327 42.059 -0.067 0.000 1.210 98 L HN 0.714 nan 8.230 nan 0.000 0.457 99 T N 0.755 115.148 114.554 -0.269 0.000 2.838 99 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 99 T C 0.916 175.556 174.700 -0.100 0.000 1.113 99 T CA 0.278 62.292 62.100 -0.143 0.000 1.008 99 T CB 1.615 70.408 68.868 -0.125 0.000 1.259 99 T HN 0.480 nan 8.240 nan 0.000 0.520 100 T N 1.184 115.720 114.554 -0.031 0.000 2.770 100 T HA 0.062 4.411 4.350 -0.000 0.000 0.263 100 T C 1.177 175.892 174.700 0.024 0.000 1.039 100 T CA 1.379 63.469 62.100 -0.017 0.000 1.142 100 T CB -0.373 68.507 68.868 0.019 0.000 0.868 100 T HN 0.696 nan 8.240 nan 0.000 0.435 101 T N 2.468 117.061 114.554 0.065 0.000 2.855 101 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 101 T C 0.201 174.988 174.700 0.144 0.000 1.077 101 T CA 0.128 62.283 62.100 0.092 0.000 1.095 101 T CB 0.269 69.195 68.868 0.096 0.000 0.987 101 T HN 0.461 nan 8.240 nan 0.000 0.546 102 D N 1.353 121.802 120.400 0.082 0.000 2.651 102 D HA 0.067 4.707 4.640 -0.000 0.000 0.280 102 D C -0.428 175.867 176.300 -0.008 0.000 1.496 102 D CA -0.482 53.550 54.000 0.054 0.000 0.792 102 D CB -0.271 40.556 40.800 0.046 0.000 1.144 102 D HN 0.661 nan 8.370 nan 0.000 0.470 103 D N 0.762 121.157 120.400 -0.008 0.000 2.256 103 D HA 0.015 4.654 4.640 -0.000 0.000 0.250 103 D C 1.086 177.352 176.300 -0.056 0.000 1.093 103 D CA -0.231 53.755 54.000 -0.023 0.000 0.882 103 D CB 2.015 42.811 40.800 -0.006 0.000 1.185 103 D HN 0.024 nan 8.370 nan 0.000 0.437 104 Q N 2.320 122.087 119.800 -0.054 0.000 2.084 104 Q HA -0.297 4.043 4.340 -0.000 0.000 0.215 104 Q C 2.020 177.986 176.000 -0.056 0.000 1.020 104 Q CA 1.877 57.643 55.803 -0.062 0.000 0.887 104 Q CB -0.370 28.344 28.738 -0.040 0.000 0.975 104 Q HN 0.545 nan 8.270 nan 0.000 0.413 105 R N 0.290 120.771 120.500 -0.031 0.000 2.119 105 R HA -0.177 4.163 4.340 -0.000 0.000 0.246 105 R C 2.258 178.550 176.300 -0.014 0.000 1.146 105 R CA 1.480 57.570 56.100 -0.015 0.000 0.962 105 R CB -0.220 30.077 30.300 -0.005 0.000 0.863 105 R HN 0.358 nan 8.270 nan 0.000 0.442 106 E N 0.484 120.669 120.200 -0.024 0.000 2.046 106 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 106 E C 2.140 178.701 176.600 -0.065 0.000 0.982 106 E CA 0.876 57.274 56.400 -0.002 0.000 0.800 106 E CB -0.112 29.614 29.700 0.045 0.000 0.756 106 E HN 0.365 nan 8.360 nan 0.000 0.449 107 I N 1.444 121.862 120.570 -0.253 0.000 2.142 107 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 107 I C 2.564 178.659 176.117 -0.035 0.000 1.078 107 I CA 1.333 62.344 61.300 -0.481 0.000 1.343 107 I CB -0.393 37.281 38.000 -0.544 0.000 1.046 107 I HN 0.094 nan 8.210 nan 0.000 0.405 108 Q N 0.176 119.986 119.800 0.017 0.000 2.135 108 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 108 Q C 2.335 178.398 176.000 0.105 0.000 0.981 108 Q CA 1.400 57.259 55.803 0.094 0.000 0.856 108 Q CB -0.303 28.450 28.738 0.025 0.000 0.902 108 Q HN 0.429 nan 8.270 nan 0.000 0.425 109 R N 0.185 120.719 120.500 0.056 0.000 2.075 109 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 109 R C 2.271 178.610 176.300 0.065 0.000 1.126 109 R CA 1.417 57.550 56.100 0.055 0.000 0.963 109 R CB -0.217 30.107 30.300 0.039 0.000 0.858 109 R HN 0.306 nan 8.270 nan 0.000 0.435 110 C N -0.305 119.027 119.300 0.054 0.000 2.432 110 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 110 C C 2.375 177.359 174.990 -0.010 0.000 1.249 110 C CA 0.581 59.610 59.018 0.019 0.000 1.725 110 C CB -1.086 26.682 27.740 0.047 0.000 2.028 110 C HN 0.529 nan 8.230 nan 0.000 0.477 111 Y N 1.268 121.608 120.300 0.067 0.000 2.181 111 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 111 Y C 2.369 178.293 175.900 0.040 0.000 1.146 111 Y CA 1.685 59.817 58.100 0.053 0.000 1.164 111 Y CB -0.415 38.061 38.460 0.028 0.000 0.982 111 Y HN 0.338 nan 8.280 nan 0.000 0.515 112 D N -0.257 120.251 120.400 0.181 0.000 2.144 112 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 112 D C 1.838 178.188 176.300 0.083 0.000 0.984 112 D CA 0.974 55.039 54.000 0.108 0.000 0.834 112 D CB -0.220 40.625 40.800 0.075 0.000 0.955 112 D HN 0.182 nan 8.370 nan 0.000 0.465 113 L N -0.553 120.713 121.223 0.073 0.000 2.551 113 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 113 L C 1.736 178.641 176.870 0.058 0.000 1.153 113 L CA 1.137 56.010 54.840 0.055 0.000 0.851 113 L CB -0.802 41.284 42.059 0.045 0.000 0.959 113 L HN 0.253 nan 8.230 nan 0.000 0.451 114 G N -1.880 106.964 108.800 0.074 0.000 2.168 114 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.197 114 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.197 114 G C 0.566 175.505 174.900 0.064 0.000 0.997 114 G CA -0.019 45.127 45.100 0.077 0.000 0.658 114 G HN 0.624 nan 8.290 nan 0.000 0.513 115 A N 0.308 123.137 122.820 0.015 0.000 2.511 115 A HA 0.536 4.856 4.320 -0.000 0.000 0.242 115 A C 1.362 178.954 177.584 0.014 0.000 1.069 115 A CA 0.839 52.848 52.037 -0.046 0.000 0.763 115 A CB 0.148 19.034 19.000 -0.190 0.000 1.001 115 A HN 0.378 nan 8.150 nan 0.000 0.498 116 N N 0.310 119.045 118.700 0.059 0.000 2.250 116 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 116 N C -0.147 175.489 175.510 0.209 0.000 1.017 116 N CA 1.254 54.390 53.050 0.144 0.000 0.866 116 N CB 0.117 38.681 38.487 0.128 0.000 0.985 116 N HN 0.446 nan 8.380 nan 0.000 0.429 117 V N -0.089 119.889 119.914 0.106 0.000 3.012 117 V HA 0.294 4.414 4.120 -0.000 0.000 0.307 117 V C -1.593 174.507 176.094 0.009 0.000 1.166 117 V CA -0.951 61.439 62.300 0.149 0.000 0.974 117 V CB 2.570 34.488 31.823 0.159 0.000 1.040 117 V HN 0.082 nan 8.190 nan 0.000 0.428 118 Y N 3.820 124.083 120.300 -0.062 0.000 2.361 118 Y HA 0.782 5.332 4.550 -0.000 0.000 0.337 118 Y C -0.856 175.048 175.900 0.006 0.000 0.965 118 Y CA -0.688 57.348 58.100 -0.108 0.000 1.091 118 Y CB 1.623 39.951 38.460 -0.220 0.000 1.182 118 Y HN 0.564 nan 8.280 nan 0.000 0.450 119 I N 5.758 126.270 120.570 -0.097 0.000 2.447 119 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 119 I C -0.546 175.513 176.117 -0.095 0.000 1.023 119 I CA -0.683 60.619 61.300 0.002 0.000 1.083 119 I CB 2.182 40.161 38.000 -0.035 0.000 1.245 119 I HN 0.574 nan 8.210 nan 0.000 0.434 120 T N 6.082 120.686 114.554 0.084 0.000 2.794 120 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 120 T C 0.206 174.833 174.700 -0.121 0.000 0.949 120 T CA -0.475 61.650 62.100 0.042 0.000 1.101 120 T CB 0.318 69.262 68.868 0.126 0.000 0.905 120 T HN 0.381 nan 8.240 nan 0.000 0.516 121 K N 4.781 125.032 120.400 -0.249 0.000 2.453 121 K HA 0.081 4.400 4.320 -0.000 0.000 0.280 121 K C -2.315 173.998 176.600 -0.479 0.000 1.045 121 K CA -1.028 54.922 56.287 -0.561 0.000 1.059 121 K CB 0.056 32.105 32.500 -0.750 0.000 0.901 121 K HN 0.327 nan 8.250 nan 0.000 0.475 122 P HA -0.051 nan 4.420 nan 0.000 0.271 122 P C 0.762 177.926 177.300 -0.227 0.000 1.216 122 P CA -0.216 62.752 63.100 -0.220 0.000 0.776 122 P CB 0.818 32.466 31.700 -0.087 0.000 0.881 123 V N 1.555 121.413 119.914 -0.093 0.000 2.270 123 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 123 V C 1.239 177.367 176.094 0.057 0.000 1.043 123 V CA 1.434 63.718 62.300 -0.027 0.000 1.014 123 V CB -0.833 30.991 31.823 0.002 0.000 0.645 123 V HN 0.693 nan 8.190 nan 0.000 0.447 124 N N -0.188 118.552 118.700 0.066 0.000 2.440 124 N HA -0.093 4.647 4.740 -0.000 0.000 0.265 124 N C 0.740 176.373 175.510 0.205 0.000 1.239 124 N CA 0.235 53.359 53.050 0.122 0.000 0.909 124 N CB 0.510 39.047 38.487 0.083 0.000 1.066 124 N HN 0.318 nan 8.380 nan 0.000 0.474 125 Y N 3.683 124.044 120.300 0.102 0.000 2.102 125 Y HA -0.260 4.290 4.550 -0.000 0.000 0.280 125 Y C 1.811 177.766 175.900 0.091 0.000 1.178 125 Y CA 1.996 60.172 58.100 0.126 0.000 1.146 125 Y CB 0.230 38.731 38.460 0.069 0.000 0.968 125 Y HN 0.688 nan 8.280 nan 0.000 0.504 126 E N -0.838 119.459 120.200 0.162 0.000 2.072 126 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 126 E C 1.846 178.468 176.600 0.035 0.000 0.985 126 E CA 1.089 57.526 56.400 0.061 0.000 0.801 126 E CB -0.279 29.466 29.700 0.074 0.000 0.750 126 E HN 0.503 nan 8.360 nan 0.000 0.452 127 N N 0.772 119.513 118.700 0.068 0.000 2.223 127 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 127 N C 1.574 177.142 175.510 0.097 0.000 1.016 127 N CA 0.682 53.768 53.050 0.059 0.000 0.863 127 N CB -0.370 38.146 38.487 0.049 0.000 0.983 127 N HN 0.121 nan 8.380 nan 0.000 0.429 128 F N 2.104 121.983 119.950 -0.118 0.000 2.075 128 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 128 F C 2.216 177.888 175.800 -0.212 0.000 1.113 128 F CA 1.028 58.916 58.000 -0.187 0.000 1.218 128 F CB -0.987 37.841 39.000 -0.287 0.000 0.984 128 F HN 0.018 nan 8.300 nan 0.000 0.472 129 A N 0.401 123.095 122.820 -0.210 0.000 1.877 129 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 129 A C 2.066 179.573 177.584 -0.129 0.000 1.186 129 A CA 1.925 53.777 52.037 -0.308 0.000 0.620 129 A CB -1.323 17.497 19.000 -0.299 0.000 0.822 129 A HN 0.556 nan 8.150 nan 0.000 0.443 130 N N 0.228 118.896 118.700 -0.054 0.000 2.120 130 N HA -0.079 4.660 4.740 -0.000 0.000 0.188 130 N C 1.679 177.189 175.510 0.001 0.000 1.024 130 N CA 2.043 55.082 53.050 -0.019 0.000 0.852 130 N CB -0.352 38.135 38.487 0.000 0.000 1.003 130 N HN 0.340 nan 8.380 nan 0.000 0.424 131 A N 0.507 123.345 122.820 0.030 0.000 1.933 131 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 131 A C 2.268 179.876 177.584 0.040 0.000 1.175 131 A CA 1.209 53.273 52.037 0.045 0.000 0.628 131 A CB -0.758 18.288 19.000 0.077 0.000 0.814 131 A HN 0.446 nan 8.150 nan 0.000 0.444 132 I N -1.253 119.331 120.570 0.023 0.000 2.315 132 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 132 I C 2.678 178.787 176.117 -0.014 0.000 1.117 132 I CA 1.483 62.776 61.300 -0.010 0.000 1.404 132 I CB -0.340 37.596 38.000 -0.106 0.000 1.071 132 I HN 0.354 nan 8.210 nan 0.000 0.419 133 R N 0.708 121.194 120.500 -0.023 0.000 2.081 133 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 133 R C 2.383 178.703 176.300 0.033 0.000 1.131 133 R CA 1.578 57.674 56.100 -0.007 0.000 0.960 133 R CB -0.091 30.200 30.300 -0.016 0.000 0.856 133 R HN 0.178 nan 8.270 nan 0.000 0.436 134 Q N 0.627 120.448 119.800 0.035 0.000 2.124 134 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 134 Q C 1.935 177.996 176.000 0.101 0.000 0.977 134 Q CA 1.289 57.125 55.803 0.056 0.000 0.850 134 Q CB -0.255 28.498 28.738 0.026 0.000 0.901 134 Q HN 0.403 nan 8.270 nan 0.000 0.429 135 L N -1.006 120.271 121.223 0.090 0.000 2.056 135 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 135 L C 1.851 178.842 176.870 0.201 0.000 1.078 135 L CA 1.685 56.610 54.840 0.142 0.000 0.749 135 L CB -0.764 41.346 42.059 0.084 0.000 0.901 135 L HN 0.419 nan 8.230 nan 0.000 0.433 136 G N -0.024 108.849 108.800 0.122 0.000 2.402 136 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 136 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 136 G C 1.579 176.607 174.900 0.213 0.000 1.162 136 G CA 0.646 45.822 45.100 0.127 0.000 0.777 136 G HN 0.348 nan 8.290 nan 0.000 0.539 137 L N -0.906 120.422 121.223 0.174 0.000 2.046 137 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 137 L C 2.556 179.555 176.870 0.216 0.000 1.077 137 L CA 0.916 55.856 54.840 0.165 0.000 0.747 137 L CB -0.405 41.732 42.059 0.131 0.000 0.896 137 L HN 0.200 nan 8.230 nan 0.000 0.432 138 F N 0.231 120.237 119.950 0.094 0.000 2.134 138 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 138 F C 2.359 178.216 175.800 0.095 0.000 1.097 138 F CA 1.165 59.213 58.000 0.080 0.000 1.264 138 F CB -0.474 38.575 39.000 0.082 0.000 1.001 138 F HN 0.001 nan 8.300 nan 0.000 0.479 139 F N 1.170 121.156 119.950 0.061 0.000 2.091 139 F HA -0.260 4.266 4.527 -0.000 0.000 0.299 139 F C 2.654 178.398 175.800 -0.094 0.000 1.103 139 F CA 2.009 59.989 58.000 -0.035 0.000 1.228 139 F CB -0.972 38.044 39.000 0.027 0.000 0.984 139 F HN 0.049 nan 8.300 nan 0.000 0.477 140 S N -0.682 114.990 115.700 -0.047 0.000 2.555 140 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 140 S C 0.765 175.238 174.600 -0.212 0.000 0.978 140 S CA 0.371 58.480 58.200 -0.153 0.000 0.934 140 S CB -1.024 62.202 63.200 0.043 0.000 0.766 140 S HN 0.093 nan 8.310 nan 0.000 0.533 144 V N 4.439 124.266 119.914 -0.145 0.000 2.347 144 V HA 0.446 4.565 4.120 -0.000 0.000 0.280 144 V C -1.571 174.502 176.094 -0.035 0.000 1.021 144 V CA -1.017 61.241 62.300 -0.069 0.000 0.847 144 V CB 1.193 32.989 31.823 -0.044 0.000 0.990 144 V HN 0.560 nan 8.190 nan 0.000 0.444 145 P HA 0.423 nan 4.420 nan 0.000 0.278 145 P C -0.562 176.743 177.300 0.008 0.000 1.266 145 P CA -0.622 62.475 63.100 -0.005 0.000 0.807 145 P CB 1.489 33.188 31.700 -0.002 0.000 1.094 146 E N -0.324 119.880 120.200 0.007 0.000 2.283 146 E HA 0.295 4.645 4.350 -0.000 0.000 0.271 146 E C 0.364 176.973 176.600 0.015 0.000 1.031 146 E CA -0.606 55.802 56.400 0.014 0.000 0.868 146 E CB 0.849 30.556 29.700 0.012 0.000 1.094 146 E HN 0.501 nan 8.360 nan 0.000 0.401 147 T N -0.723 113.844 114.554 0.020 0.000 2.732 147 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 147 T C 0.412 175.132 174.700 0.034 0.000 0.993 147 T CA -0.857 61.257 62.100 0.023 0.000 0.966 147 T CB 0.606 69.493 68.868 0.031 0.000 1.047 147 T HN 0.325 nan 8.240 nan 0.000 0.527 148 E N -0.390 119.821 120.200 0.019 0.000 2.410 148 E HA 0.458 4.807 4.350 -0.000 0.000 0.255 148 E C 0.518 177.212 176.600 0.157 0.000 1.194 148 E CA -0.572 55.842 56.400 0.024 0.000 0.955 148 E CB 0.255 29.909 29.700 -0.077 0.000 0.988 148 E HN 0.810 nan 8.360 nan 0.000 0.461 149 G N 0.000 108.890 108.800 0.150 0.000 5.446 149 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 149 G CA 0.000 45.217 45.100 0.194 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925