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 3jup_1_B DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLPS 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 -0.000 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 10 T N -1.424 113.130 114.554 -0.000 0.000 2.924 10 T HA 0.475 4.826 4.350 0.000 0.000 0.291 10 T C 1.350 176.050 174.700 -0.000 0.000 1.045 10 T CA -0.022 62.078 62.100 0.000 0.000 1.015 10 T CB 1.283 70.151 68.868 0.001 0.000 1.103 10 T HN 0.211 nan 8.240 nan 0.000 0.496 11 S N 0.135 115.835 115.700 -0.000 0.000 2.447 11 S HA -0.099 4.371 4.470 0.000 0.000 0.233 11 S C 1.483 176.083 174.600 -0.000 0.000 1.006 11 S CA 0.452 58.652 58.200 -0.001 0.000 0.957 11 S CB -0.539 62.660 63.200 -0.001 0.000 0.773 11 S HN 0.704 nan 8.310 nan 0.000 0.507 12 E N 2.117 122.318 120.200 0.001 0.000 2.077 12 E HA -0.051 4.299 4.350 0.000 0.000 0.193 12 E C 1.640 178.241 176.600 0.003 0.000 0.989 12 E CA 0.869 57.270 56.400 0.002 0.000 0.800 12 E CB -0.436 29.266 29.700 0.003 0.000 0.746 12 E HN 0.545 nan 8.360 nan 0.000 0.452 13 N N 0.668 119.369 118.700 0.002 0.000 2.300 13 N HA -0.043 4.698 4.740 0.000 0.000 0.179 13 N C 1.772 177.284 175.510 0.002 0.000 1.016 13 N CA 0.466 53.517 53.050 0.002 0.000 0.876 13 N CB -0.137 38.351 38.487 0.001 0.000 0.979 13 N HN 0.150 nan 8.380 nan 0.000 0.432 14 R N 0.756 121.257 120.500 0.001 0.000 2.081 14 R HA 0.024 4.364 4.340 0.000 0.000 0.235 14 R C 2.094 178.393 176.300 -0.001 0.000 1.131 14 R CA 1.198 57.298 56.100 0.000 0.000 0.960 14 R CB -0.325 29.974 30.300 -0.001 0.000 0.856 14 R HN 0.158 nan 8.270 nan 0.000 0.436 15 A N 1.406 124.225 122.820 -0.002 0.000 1.883 15 A HA -0.221 4.099 4.320 0.000 0.000 0.217 15 A C 2.121 179.704 177.584 -0.002 0.000 1.186 15 A CA 1.265 53.300 52.037 -0.005 0.000 0.624 15 A CB -0.391 18.607 19.000 -0.004 0.000 0.822 15 A HN 0.317 nan 8.150 nan 0.000 0.444 16 Q N -0.506 119.297 119.800 0.004 0.000 2.020 16 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 16 Q C 2.282 178.289 176.000 0.011 0.000 0.982 16 Q CA 1.706 57.514 55.803 0.009 0.000 0.838 16 Q CB -0.537 28.206 28.738 0.009 0.000 0.899 16 Q HN 0.479 nan 8.270 nan 0.000 0.423 17 V N 1.490 121.409 119.914 0.009 0.000 2.250 17 V HA -0.350 3.770 4.120 0.000 0.000 0.250 17 V C 2.423 178.525 176.094 0.014 0.000 1.060 17 V CA 2.111 64.418 62.300 0.011 0.000 1.030 17 V CB -1.169 30.659 31.823 0.007 0.000 0.643 17 V HN 0.435 nan 8.190 nan 0.000 0.445 18 A N -0.238 122.587 122.820 0.007 0.000 1.908 18 A HA -0.190 4.130 4.320 0.000 0.000 0.218 18 A C 2.436 180.026 177.584 0.011 0.000 1.181 18 A CA 2.466 54.507 52.037 0.007 0.000 0.627 18 A CB -0.903 18.095 19.000 -0.004 0.000 0.818 18 A HN 0.640 nan 8.150 nan 0.000 0.445 19 A N -0.432 122.387 122.820 -0.000 0.000 1.883 19 A HA -0.206 4.114 4.320 0.000 0.000 0.217 19 A C 2.267 179.858 177.584 0.011 0.000 1.186 19 A CA 1.928 53.959 52.037 -0.010 0.000 0.624 19 A CB -0.538 18.459 19.000 -0.006 0.000 0.822 19 A HN 0.565 nan 8.150 nan 0.000 0.444 20 R N -0.815 119.712 120.500 0.045 0.000 2.081 20 R HA -0.184 4.157 4.340 0.000 0.000 0.235 20 R C 2.439 178.802 176.300 0.106 0.000 1.131 20 R CA 1.863 58.036 56.100 0.122 0.000 0.960 20 R CB -0.292 30.062 30.300 0.090 0.000 0.856 20 R HN 0.719 nan 8.270 nan 0.000 0.436 21 Q N -1.083 118.744 119.800 0.045 0.000 2.079 21 Q HA -0.238 4.103 4.340 0.000 0.000 0.200 21 Q C 1.938 177.910 176.000 -0.047 0.000 0.974 21 Q CA 2.007 57.815 55.803 0.007 0.000 0.840 21 Q CB -0.066 28.678 28.738 0.010 0.000 0.898 21 Q HN 0.549 nan 8.270 nan 0.000 0.430 22 H N 0.100 119.094 119.070 -0.127 0.000 2.321 22 H HA -0.082 4.475 4.556 0.000 0.000 0.300 22 H C 1.725 176.866 175.328 -0.312 0.000 1.087 22 H CA 1.956 57.903 56.048 -0.168 0.000 1.319 22 H CB 0.135 29.818 29.762 -0.131 0.000 1.379 22 H HN 0.238 nan 8.280 nan 0.000 0.501 23 N N 0.584 119.087 118.700 -0.328 0.000 2.069 23 N HA -0.183 4.557 4.740 0.000 0.000 0.191 23 N C 2.039 176.927 175.510 -1.036 0.000 1.031 23 N CA 1.320 53.771 53.050 -0.999 0.000 0.852 23 N CB -0.474 37.300 38.487 -1.187 0.000 1.018 23 N HN 0.406 nan 8.380 nan 0.000 0.423 24 R N 1.370 121.417 120.500 -0.755 0.000 2.091 24 R HA -0.154 4.186 4.340 0.000 0.000 0.238 24 R C 2.189 178.227 176.300 -0.436 0.000 1.136 24 R CA 1.557 57.267 56.100 -0.649 0.000 0.959 24 R CB -0.125 30.066 30.300 -0.182 0.000 0.856 24 R HN 0.087 nan 8.270 nan 0.000 0.437 25 K N 0.431 120.620 120.400 -0.353 0.000 2.103 25 K HA -0.088 4.233 4.320 0.000 0.000 0.207 25 K C 2.046 178.466 176.600 -0.300 0.000 1.048 25 K CA 1.436 57.550 56.287 -0.288 0.000 0.930 25 K CB -0.460 31.871 32.500 -0.282 0.000 0.716 25 K HN 0.263 nan 8.250 nan 0.000 0.444 26 I N 0.854 121.198 120.570 -0.376 0.000 2.353 26 I HA -0.093 4.077 4.170 0.000 0.000 0.248 26 I C 2.491 178.462 176.117 -0.243 0.000 1.119 26 I CA 0.967 62.124 61.300 -0.239 0.000 1.417 26 I CB -1.302 36.636 38.000 -0.102 0.000 1.078 26 I HN 0.069 nan 8.210 nan 0.000 0.421 27 V N 0.963 120.630 119.914 -0.412 0.000 2.287 27 V HA -0.246 3.875 4.120 0.000 0.000 0.248 27 V C 2.569 178.447 176.094 -0.360 0.000 1.053 27 V CA 1.662 63.577 62.300 -0.640 0.000 1.027 27 V CB -0.646 30.698 31.823 -0.798 0.000 0.646 27 V HN 0.397 nan 8.190 nan 0.000 0.447 28 E N -0.210 119.855 120.200 -0.225 0.000 2.051 28 E HA -0.292 4.058 4.350 0.000 0.000 0.192 28 E C 2.255 178.902 176.600 0.077 0.000 0.991 28 E CA 1.586 57.967 56.400 -0.032 0.000 0.799 28 E CB -0.223 29.446 29.700 -0.052 0.000 0.748 28 E HN 0.689 nan 8.360 nan 0.000 0.449 29 Q N -0.073 119.717 119.800 -0.016 0.000 2.061 29 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 29 Q C 2.134 178.172 176.000 0.064 0.000 0.984 29 Q CA 1.412 57.229 55.803 0.023 0.000 0.846 29 Q CB -0.234 28.486 28.738 -0.029 0.000 0.902 29 Q HN 0.319 nan 8.270 nan 0.000 0.421 30 Y N 0.193 120.427 120.300 -0.109 0.000 2.081 30 Y HA -0.290 4.261 4.550 0.000 0.000 0.280 30 Y C 2.063 177.930 175.900 -0.055 0.000 1.163 30 Y CA 1.845 59.895 58.100 -0.083 0.000 1.135 30 Y CB -0.002 38.337 38.460 -0.201 0.000 0.970 30 Y HN 0.190 nan 8.280 nan 0.000 0.498 31 M N -0.738 118.920 119.600 0.097 0.000 2.460 31 M HA -0.160 4.320 4.480 0.000 0.000 0.263 31 M C 1.123 177.340 176.300 -0.139 0.000 1.071 31 M CA 1.484 56.725 55.300 -0.098 0.000 1.096 31 M CB -1.010 31.427 32.600 -0.272 0.000 1.408 31 M HN 0.433 nan 8.290 nan 0.000 0.463 32 H N -0.878 118.240 119.070 0.081 0.000 2.586 32 H HA 0.204 4.760 4.556 0.000 0.000 0.273 32 H C 0.017 175.386 175.328 0.068 0.000 0.997 32 H CA 0.081 56.178 56.048 0.081 0.000 1.177 32 H CB 0.319 30.098 29.762 0.028 0.000 1.471 32 H HN 0.143 nan 8.280 nan 0.000 0.538 33 T N 2.737 117.358 114.554 0.112 0.000 2.799 33 T HA 0.264 4.615 4.350 0.000 0.000 0.296 33 T C 0.717 175.462 174.700 0.075 0.000 0.947 33 T CA 0.147 62.282 62.100 0.059 0.000 1.141 33 T CB 0.912 69.765 68.868 -0.025 0.000 0.891 33 T HN 0.287 nan 8.240 nan 0.000 0.533 34 R N 1.303 121.839 120.500 0.060 0.000 2.869 34 R HA 0.684 5.024 4.340 0.000 0.000 0.263 34 R C 1.025 177.348 176.300 0.038 0.000 1.066 34 R CA -0.673 55.455 56.100 0.048 0.000 0.960 34 R CB 1.323 31.644 30.300 0.035 0.000 1.221 34 R HN 0.787 nan 8.270 nan 0.000 0.474 35 G N 1.124 109.945 108.800 0.034 0.000 2.627 35 G HA2 -0.361 3.599 3.960 0.000 0.000 0.312 35 G HA3 -0.361 3.599 3.960 0.000 0.000 0.312 35 G C 0.602 175.521 174.900 0.032 0.000 1.299 35 G CA 0.627 45.745 45.100 0.030 0.000 0.989 35 G HN 0.640 nan 8.290 nan 0.000 0.547 36 E N 0.677 120.894 120.200 0.028 0.000 2.268 36 E HA 0.023 4.373 4.350 0.000 0.000 0.195 36 E C 2.893 179.517 176.600 0.040 0.000 0.995 36 E CA 1.336 57.754 56.400 0.031 0.000 0.836 36 E CB -0.602 29.113 29.700 0.026 0.000 0.763 36 E HN 0.782 nan 8.360 nan 0.000 0.491 37 A N 1.428 124.271 122.820 0.038 0.000 2.076 37 A HA -0.203 4.118 4.320 0.000 0.000 0.220 37 A C 2.087 179.703 177.584 0.052 0.000 1.160 37 A CA 1.127 53.189 52.037 0.042 0.000 0.653 37 A CB -0.463 18.557 19.000 0.034 0.000 0.801 37 A HN 0.127 nan 8.150 nan 0.000 0.455 38 R N -0.456 120.074 120.500 0.050 0.000 2.200 38 R HA -0.033 4.307 4.340 0.000 0.000 0.234 38 R C 1.573 177.931 176.300 0.096 0.000 1.127 38 R CA 1.178 57.313 56.100 0.058 0.000 0.989 38 R CB -0.470 29.859 30.300 0.049 0.000 0.869 38 R HN 0.534 nan 8.270 nan 0.000 0.459 39 L N 0.336 121.615 121.223 0.095 0.000 2.362 39 L HA -0.115 4.225 4.340 0.000 0.000 0.219 39 L C 1.459 178.477 176.870 0.247 0.000 1.134 39 L CA 1.229 56.142 54.840 0.122 0.000 0.807 39 L CB -0.090 42.020 42.059 0.085 0.000 0.927 39 L HN 0.117 nan 8.230 nan 0.000 0.447 40 K N -0.755 119.764 120.400 0.198 0.000 2.387 40 K HA 0.095 4.416 4.320 0.000 0.000 0.203 40 K C 1.716 178.366 176.600 0.084 0.000 1.030 40 K CA -0.221 56.153 56.287 0.146 0.000 1.099 40 K CB 0.489 33.018 32.500 0.048 0.000 0.863 40 K HN 0.065 nan 8.250 nan 0.000 0.529 41 R N 1.394 122.003 120.500 0.182 0.000 2.148 41 R HA -0.131 4.210 4.340 0.000 0.000 0.227 41 R C 2.145 178.632 176.300 0.311 0.000 1.103 41 R CA 1.388 57.587 56.100 0.165 0.000 0.983 41 R CB -0.118 30.226 30.300 0.073 0.000 0.874 41 R HN 0.400 nan 8.270 nan 0.000 0.451 42 H N 0.124 119.310 119.070 0.194 0.000 2.489 42 H HA -0.139 4.417 4.556 0.000 0.000 0.295 42 H C 1.669 177.164 175.328 0.280 0.000 1.082 42 H CA 1.078 57.244 56.048 0.196 0.000 1.295 42 H CB -0.604 29.175 29.762 0.029 0.000 1.380 42 H HN 0.291 nan 8.280 nan 0.000 0.548 43 L N 0.680 121.765 121.223 -0.230 0.000 2.549 43 L HA -0.037 4.303 4.340 0.000 0.000 0.229 43 L C 2.191 179.097 176.870 0.061 0.000 1.158 43 L CA 0.282 55.042 54.840 -0.134 0.000 0.842 43 L CB -0.220 41.720 42.059 -0.198 0.000 0.952 43 L HN 0.207 nan 8.230 nan 0.000 0.452 44 L N -1.368 119.953 121.223 0.163 0.000 2.599 44 L HA 0.059 4.399 4.340 0.000 0.000 0.230 44 L C 0.348 177.219 176.870 0.002 0.000 1.141 44 L CA 0.141 55.033 54.840 0.087 0.000 0.877 44 L CB -0.166 41.930 42.059 0.061 0.000 1.009 44 L HN 0.058 nan 8.230 nan 0.000 0.447 45 F N -0.297 119.678 119.950 0.041 0.000 2.440 45 F HA 0.259 4.786 4.527 0.000 0.000 0.328 45 F C 1.295 177.105 175.800 0.017 0.000 1.070 45 F CA -0.965 57.046 58.000 0.018 0.000 1.011 45 F CB 1.241 40.267 39.000 0.043 0.000 1.226 45 F HN -0.159 nan 8.300 nan 0.000 0.491 46 T N -2.214 112.450 114.554 0.183 0.000 2.813 46 T HA 0.070 4.421 4.350 0.000 0.000 0.297 46 T C 1.014 175.793 174.700 0.131 0.000 1.036 46 T CA -0.482 61.688 62.100 0.117 0.000 1.044 46 T CB 0.941 69.850 68.868 0.069 0.000 0.993 46 T HN 0.815 nan 8.240 nan 0.000 0.535 47 E N 0.569 120.821 120.200 0.086 0.000 2.118 47 E HA -0.210 4.140 4.350 0.000 0.000 0.195 47 E C 1.095 177.730 176.600 0.058 0.000 0.992 47 E CA 1.575 58.018 56.400 0.072 0.000 0.804 47 E CB -0.112 29.618 29.700 0.050 0.000 0.741 47 E HN 0.862 nan 8.360 nan 0.000 0.458 48 D N -0.636 119.795 120.400 0.051 0.000 2.358 48 D HA 0.071 4.711 4.640 0.000 0.000 0.224 48 D C 0.521 176.848 176.300 0.045 0.000 1.123 48 D CA -0.066 53.955 54.000 0.035 0.000 0.833 48 D CB -0.250 40.565 40.800 0.024 0.000 0.946 48 D HN 0.103 nan 8.370 nan 0.000 0.505 49 G N -0.036 108.819 108.800 0.092 0.000 2.554 49 G HA2 0.386 4.346 3.960 0.000 0.000 0.238 49 G HA3 0.386 4.346 3.960 0.000 0.000 0.238 49 G C -0.293 174.654 174.900 0.078 0.000 1.259 49 G CA -0.302 44.897 45.100 0.165 0.000 0.843 49 G HN 0.126 nan 8.290 nan 0.000 0.582 50 V N 1.027 120.999 119.914 0.097 0.000 2.628 50 V HA 0.867 4.987 4.120 0.000 0.000 0.306 50 V C 0.781 176.915 176.094 0.066 0.000 1.045 50 V CA 0.135 62.457 62.300 0.036 0.000 0.905 50 V CB 1.615 33.482 31.823 0.073 0.000 0.997 50 V HN 1.141 nan 8.190 nan 0.000 0.436 51 G N 1.043 109.835 108.800 -0.012 0.000 2.798 51 G HA2 0.904 4.864 3.960 0.000 0.000 0.286 51 G HA3 0.904 4.864 3.960 0.000 0.000 0.286 51 G C -0.312 174.654 174.900 0.110 0.000 1.389 51 G CA -0.127 44.997 45.100 0.040 0.000 0.894 51 G HN 1.436 nan 8.290 nan 0.000 0.488 52 G N -1.711 107.179 108.800 0.150 0.000 2.302 52 G HA2 0.466 4.426 3.960 0.000 0.000 0.276 52 G HA3 0.466 4.426 3.960 0.000 0.000 0.276 52 G C -2.000 173.072 174.900 0.286 0.000 1.316 52 G CA -0.098 45.098 45.100 0.159 0.000 0.988 52 G HN 1.631 nan 8.290 nan 0.000 0.479 53 L N 0.475 121.820 121.223 0.203 0.000 2.305 53 L HA 0.723 5.063 4.340 0.000 0.000 0.284 53 L C 0.328 177.258 176.870 0.099 0.000 1.013 53 L CA -0.790 54.147 54.840 0.163 0.000 0.819 53 L CB 1.124 43.252 42.059 0.113 0.000 1.227 53 L HN 0.735 nan 8.230 nan 0.000 0.417 54 W N 2.861 123.974 121.300 -0.311 0.000 3.114 54 W HA 0.118 4.778 4.660 0.000 0.000 0.279 54 W C 0.009 176.429 176.519 -0.164 0.000 1.277 54 W CA 0.329 57.472 57.345 -0.337 0.000 1.630 54 W CB 0.552 29.571 29.460 -0.736 0.000 1.087 54 W HN 0.577 nan 8.180 nan 0.000 0.637 55 T N -0.713 113.870 114.554 0.049 0.000 2.912 55 T HA 0.417 4.768 4.350 0.000 0.000 0.326 55 T C -0.079 174.651 174.700 0.051 0.000 1.080 55 T CA -0.352 61.802 62.100 0.090 0.000 1.000 55 T CB 1.572 70.529 68.868 0.149 0.000 1.008 55 T HN -0.100 nan 8.240 nan 0.000 0.473 56 T N -0.816 113.755 114.554 0.028 0.000 2.888 56 T HA 0.465 4.816 4.350 0.000 0.000 0.288 56 T C 0.742 175.482 174.700 0.066 0.000 1.063 56 T CA -0.409 61.715 62.100 0.039 0.000 1.010 56 T CB 1.630 70.504 68.868 0.010 0.000 1.214 56 T HN 0.395 nan 8.240 nan 0.000 0.533 57 D N 0.515 120.992 120.400 0.128 0.000 2.218 57 D HA -0.142 4.499 4.640 0.000 0.000 0.204 57 D C 1.985 178.359 176.300 0.124 0.000 0.976 57 D CA 1.411 55.534 54.000 0.205 0.000 0.853 57 D CB -0.293 40.733 40.800 0.376 0.000 0.939 57 D HN 0.536 nan 8.370 nan 0.000 0.481 58 S N -1.106 114.637 115.700 0.072 0.000 2.489 58 S HA 0.189 4.659 4.470 0.000 0.000 0.228 58 S C 2.083 176.695 174.600 0.020 0.000 0.995 58 S CA 0.504 58.725 58.200 0.035 0.000 0.934 58 S CB -0.567 62.635 63.200 0.003 0.000 0.771 58 S HN 0.695 nan 8.310 nan 0.000 0.522 59 G N 0.177 108.991 108.800 0.022 0.000 2.184 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 59 G C -0.091 174.791 174.900 -0.029 0.000 0.975 59 G CA 0.397 45.505 45.100 0.014 0.000 0.642 59 G HN 0.584 nan 8.290 nan 0.000 0.536 60 Q N 0.281 120.039 119.800 -0.070 0.000 2.306 60 Q HA 0.519 4.860 4.340 0.000 0.000 0.265 60 Q C -2.545 173.306 176.000 -0.249 0.000 1.022 60 Q CA -1.973 53.743 55.803 -0.145 0.000 0.853 60 Q CB 1.891 30.550 28.738 -0.131 0.000 1.327 60 Q HN 0.177 nan 8.270 nan 0.000 0.449 61 P HA 0.157 nan 4.420 nan 0.000 0.269 61 P C -0.419 176.560 177.300 -0.535 0.000 1.215 61 P CA 0.075 62.727 63.100 -0.747 0.000 0.780 61 P CB 0.472 31.183 31.700 -1.648 0.000 0.898 62 I N 1.502 121.817 120.570 -0.425 0.000 2.306 62 I HA 0.379 4.549 4.170 0.000 0.000 0.288 62 I C 0.399 176.306 176.117 -0.350 0.000 1.036 62 I CA -0.451 60.658 61.300 -0.319 0.000 1.221 62 I CB 0.674 38.550 38.000 -0.206 0.000 1.385 62 I HN 0.274 nan 8.210 nan 0.000 0.472 63 A N 7.935 130.541 122.820 -0.358 0.000 2.274 63 A HA 0.747 5.067 4.320 0.000 0.000 0.309 63 A C -0.385 177.102 177.584 -0.161 0.000 1.226 63 A CA -0.411 51.493 52.037 -0.221 0.000 0.853 63 A CB 0.317 19.201 19.000 -0.192 0.000 1.146 63 A HN 0.686 nan 8.150 nan 0.000 0.518 64 I N 2.967 123.452 120.570 -0.141 0.000 2.330 64 I HA 0.312 4.482 4.170 0.000 0.000 0.289 64 I C 0.195 176.233 176.117 -0.132 0.000 1.001 64 I CA -0.087 61.096 61.300 -0.196 0.000 1.193 64 I CB 1.212 39.009 38.000 -0.338 0.000 1.345 64 I HN 0.612 nan 8.210 nan 0.000 0.461 65 R N 5.315 125.753 120.500 -0.103 0.000 2.246 65 R HA 0.723 5.063 4.340 0.000 0.000 0.332 65 R C -0.200 176.062 176.300 -0.062 0.000 0.974 65 R CA -0.757 55.304 56.100 -0.065 0.000 0.837 65 R CB 1.645 31.918 30.300 -0.044 0.000 1.145 65 R HN 0.891 nan 8.270 nan 0.000 0.467 66 G N 1.720 110.485 108.800 -0.058 0.000 2.742 66 G HA2 -0.174 3.787 3.960 0.000 0.000 0.686 66 G HA3 -0.174 3.787 3.960 0.000 0.000 0.686 66 G C 0.135 175.002 174.900 -0.056 0.000 1.220 66 G CA -0.541 44.538 45.100 -0.036 0.000 0.783 66 G HN 0.661 nan 8.290 nan 0.000 0.646 67 R N 0.520 121.022 120.500 0.003 0.000 2.083 67 R HA -0.125 4.215 4.340 0.000 0.000 0.237 67 R C 2.092 178.438 176.300 0.076 0.000 1.137 67 R CA 2.130 58.264 56.100 0.056 0.000 0.951 67 R CB -0.184 30.196 30.300 0.133 0.000 0.851 67 R HN 0.612 nan 8.270 nan 0.000 0.434 68 E N 0.615 120.846 120.200 0.052 0.000 2.110 68 E HA -0.148 4.202 4.350 0.000 0.000 0.193 68 E C 1.918 178.479 176.600 -0.066 0.000 0.988 68 E CA 0.900 57.307 56.400 0.013 0.000 0.804 68 E CB -0.039 29.674 29.700 0.022 0.000 0.745 68 E HN 0.257 nan 8.360 nan 0.000 0.458 69 K N 0.567 120.930 120.400 -0.061 0.000 2.097 69 K HA -0.033 4.287 4.320 0.000 0.000 0.205 69 K C 2.372 178.922 176.600 -0.084 0.000 1.050 69 K CA 0.425 56.669 56.287 -0.072 0.000 0.938 69 K CB -0.370 32.084 32.500 -0.075 0.000 0.718 69 K HN 0.186 nan 8.250 nan 0.000 0.442 70 L N -0.035 121.112 121.223 -0.127 0.000 2.056 70 L HA -0.119 4.222 4.340 0.000 0.000 0.207 70 L C 2.481 179.274 176.870 -0.128 0.000 1.078 70 L CA 1.464 56.219 54.840 -0.141 0.000 0.749 70 L CB -0.768 41.102 42.059 -0.315 0.000 0.901 70 L HN 0.260 nan 8.230 nan 0.000 0.433 71 G N -0.544 108.027 108.800 -0.381 0.000 2.418 71 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 71 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 71 G C 1.395 176.112 174.900 -0.306 0.000 1.158 71 G CA 0.554 45.154 45.100 -0.833 0.000 0.771 71 G HN 0.404 nan 8.290 nan 0.000 0.545 72 E N -0.330 119.766 120.200 -0.173 0.000 2.085 72 E HA -0.191 4.159 4.350 0.000 0.000 0.194 72 E C 2.148 178.759 176.600 0.018 0.000 0.994 72 E CA 1.235 57.599 56.400 -0.059 0.000 0.801 72 E CB -0.263 29.413 29.700 -0.040 0.000 0.743 72 E HN 0.662 nan 8.360 nan 0.000 0.453 73 H N 0.566 119.609 119.070 -0.044 0.000 2.387 73 H HA -0.034 4.522 4.556 0.000 0.000 0.299 73 H C 1.867 177.287 175.328 0.153 0.000 1.090 73 H CA 1.650 57.721 56.048 0.039 0.000 1.332 73 H CB -0.117 29.637 29.762 -0.014 0.000 1.386 73 H HN 0.159 nan 8.280 nan 0.000 0.516 74 A N 0.028 122.863 122.820 0.025 0.000 1.978 74 A HA -0.131 4.189 4.320 0.000 0.000 0.220 74 A C 2.619 180.197 177.584 -0.010 0.000 1.170 74 A CA 1.618 53.660 52.037 0.009 0.000 0.636 74 A CB -0.887 18.143 19.000 0.049 0.000 0.810 74 A HN 0.352 nan 8.150 nan 0.000 0.448 75 V N -2.122 117.793 119.914 0.001 0.000 2.343 75 V HA -0.262 3.858 4.120 0.000 0.000 0.247 75 V C 2.158 178.266 176.094 0.023 0.000 1.051 75 V CA 1.868 64.175 62.300 0.012 0.000 1.036 75 V CB -1.009 30.825 31.823 0.018 0.000 0.654 75 V HN 0.893 nan 8.190 nan 0.000 0.451 76 W N 0.816 122.025 121.300 -0.151 0.000 2.355 76 W HA -0.236 4.424 4.660 0.000 0.000 0.309 76 W C 2.939 179.382 176.519 -0.127 0.000 1.206 76 W CA 2.027 59.280 57.345 -0.154 0.000 1.284 76 W CB -0.414 28.927 29.460 -0.198 0.000 1.145 76 W HN 0.169 nan 8.180 nan 0.000 0.502 77 S N 0.193 115.845 115.700 -0.080 0.000 2.370 77 S HA -0.245 4.226 4.470 0.000 0.000 0.226 77 S C 1.894 176.435 174.600 -0.097 0.000 1.033 77 S CA 1.698 59.816 58.200 -0.136 0.000 1.011 77 S CB -0.753 62.454 63.200 0.012 0.000 0.852 77 S HN 0.304 nan 8.310 nan 0.000 0.457 78 L N 1.889 123.066 121.223 -0.076 0.000 2.156 78 L HA 0.051 4.392 4.340 0.000 0.000 0.208 78 L C 2.512 179.332 176.870 -0.083 0.000 1.095 78 L CA 2.153 56.972 54.840 -0.035 0.000 0.770 78 L CB -1.000 41.053 42.059 -0.011 0.000 0.914 78 L HN 0.511 nan 8.230 nan 0.000 0.439 79 Q N -1.257 118.447 119.800 -0.159 0.000 2.050 79 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 79 Q C 2.108 177.933 176.000 -0.293 0.000 0.980 79 Q CA 2.409 58.093 55.803 -0.198 0.000 0.840 79 Q CB -0.303 28.321 28.738 -0.190 0.000 0.898 79 Q HN 0.609 nan 8.270 nan 0.000 0.424 80 C N -0.346 118.644 119.300 -0.517 0.000 2.495 80 C HA 0.159 4.619 4.460 0.000 0.000 0.275 80 C C 0.274 174.779 174.990 -0.809 0.000 1.392 80 C CA -0.296 58.299 59.018 -0.705 0.000 1.766 80 C CB -0.498 26.571 27.740 -1.118 0.000 1.933 80 C HN 0.394 nan 8.230 nan 0.000 0.519 81 F N 1.208 121.038 119.950 -0.200 0.000 2.550 81 F HA 0.316 4.843 4.527 0.000 0.000 0.348 81 F C -1.692 174.100 175.800 -0.013 0.000 1.219 81 F CA -1.787 56.167 58.000 -0.076 0.000 1.203 81 F CB 0.483 39.392 39.000 -0.151 0.000 1.436 81 F HN 0.005 nan 8.300 nan 0.000 0.541 82 P HA -0.051 nan 4.420 nan 0.000 0.231 82 P C 0.294 177.638 177.300 0.072 0.000 1.168 82 P CA 1.085 64.216 63.100 0.052 0.000 0.779 82 P CB 0.316 32.019 31.700 0.004 0.000 0.844 83 D N -3.302 117.163 120.400 0.108 0.000 2.620 83 D HA -0.034 4.607 4.640 0.000 0.000 0.260 83 D C -0.145 176.187 176.300 0.054 0.000 1.367 83 D CA -0.836 53.201 54.000 0.062 0.000 0.805 83 D CB -1.085 39.731 40.800 0.026 0.000 1.096 83 D HN 0.128 nan 8.370 nan 0.000 0.488 84 W N 2.317 123.560 121.300 -0.094 0.000 2.223 84 W HA 0.332 4.992 4.660 0.000 0.000 0.334 84 W C -0.747 175.586 176.519 -0.310 0.000 1.334 84 W CA 0.020 57.226 57.345 -0.231 0.000 1.246 84 W CB 1.120 30.371 29.460 -0.349 0.000 1.184 84 W HN -0.096 nan 8.180 nan 0.000 0.563 85 V N 4.293 123.596 119.914 -1.017 0.000 2.686 85 V HA 0.494 4.615 4.120 0.000 0.000 0.306 85 V C -1.244 174.262 176.094 -0.981 0.000 1.065 85 V CA -1.451 60.416 62.300 -0.721 0.000 0.894 85 V CB 0.842 32.445 31.823 -0.366 0.000 1.004 85 V HN 0.558 nan 8.190 nan 0.000 0.424 86 W N 2.618 123.713 121.300 -0.342 0.000 2.316 86 W HA 0.729 5.389 4.660 0.000 0.000 0.321 86 W C 0.684 177.093 176.519 -0.183 0.000 1.203 86 W CA 0.186 57.397 57.345 -0.224 0.000 1.214 86 W CB 1.799 31.192 29.460 -0.112 0.000 1.169 86 W HN 0.934 nan 8.180 nan 0.000 0.561 87 T N -1.533 113.099 114.554 0.129 0.000 2.865 87 T HA 0.324 4.674 4.350 0.000 0.000 0.294 87 T C -0.387 174.377 174.700 0.105 0.000 1.119 87 T CA -0.848 61.293 62.100 0.068 0.000 1.007 87 T CB 1.596 70.472 68.868 0.012 0.000 1.225 87 T HN 0.440 nan 8.240 nan 0.000 0.515 88 D N 0.014 120.463 120.400 0.081 0.000 2.697 88 D HA -0.142 4.498 4.640 0.000 0.000 0.235 88 D C -0.567 175.787 176.300 0.089 0.000 1.167 88 D CA 0.444 54.495 54.000 0.085 0.000 0.656 88 D CB -1.403 39.456 40.800 0.099 0.000 1.025 88 D HN 0.680 nan 8.370 nan 0.000 0.419 89 I N 1.135 121.746 120.570 0.067 0.000 2.416 89 I HA 0.112 4.282 4.170 0.000 0.000 0.288 89 I C 0.867 176.993 176.117 0.015 0.000 1.051 89 I CA 0.120 61.446 61.300 0.043 0.000 1.375 89 I CB 0.919 38.917 38.000 -0.003 0.000 1.407 89 I HN 0.018 nan 8.210 nan 0.000 0.516 90 Q N 6.824 126.620 119.800 -0.006 0.000 2.309 90 Q HA 0.543 4.884 4.340 0.000 0.000 0.270 90 Q C -1.096 174.742 176.000 -0.270 0.000 1.023 90 Q CA -0.574 55.127 55.803 -0.171 0.000 0.758 90 Q CB 2.858 31.482 28.738 -0.190 0.000 1.247 90 Q HN 0.562 nan 8.270 nan 0.000 0.455 91 I N 2.794 123.198 120.570 -0.277 0.000 2.331 91 I HA 0.341 4.511 4.170 0.000 0.000 0.292 91 I C -0.778 175.186 176.117 -0.256 0.000 0.998 91 I CA -0.465 60.762 61.300 -0.122 0.000 1.267 91 I CB 0.672 38.672 38.000 -0.001 0.000 1.386 91 I HN 0.437 nan 8.210 nan 0.000 0.476 92 F N 4.554 124.653 119.950 0.248 0.000 2.402 92 F HA 0.376 4.903 4.527 0.000 0.000 0.355 92 F C 0.617 176.508 175.800 0.151 0.000 1.123 92 F CA -0.697 57.414 58.000 0.184 0.000 1.021 92 F CB 0.949 40.058 39.000 0.183 0.000 1.160 92 F HN 0.432 nan 8.300 nan 0.000 0.451 93 E N 1.285 121.564 120.200 0.131 0.000 2.374 93 E HA 0.394 4.744 4.350 0.000 0.000 0.260 93 E C 0.117 176.622 176.600 -0.158 0.000 1.101 93 E CA -0.342 55.896 56.400 -0.269 0.000 0.907 93 E CB 1.226 30.846 29.700 -0.135 0.000 1.014 93 E HN 0.660 nan 8.360 nan 0.000 0.427 94 T N -2.237 112.151 114.554 -0.276 0.000 2.773 94 T HA 0.039 4.389 4.350 0.000 0.000 0.278 94 T C 1.012 175.647 174.700 -0.108 0.000 1.011 94 T CA -0.822 61.204 62.100 -0.123 0.000 1.014 94 T CB 1.289 70.102 68.868 -0.091 0.000 1.293 94 T HN 0.500 nan 8.240 nan 0.000 0.554 95 Q N 0.362 120.119 119.800 -0.071 0.000 2.297 95 Q HA -0.127 4.214 4.340 0.000 0.000 0.208 95 Q C -0.009 175.980 176.000 -0.018 0.000 0.981 95 Q CA 1.432 57.209 55.803 -0.043 0.000 0.876 95 Q CB -0.627 28.088 28.738 -0.038 0.000 0.921 95 Q HN 0.716 nan 8.270 nan 0.000 0.446 96 D N 2.207 122.607 120.400 0.001 0.000 2.359 96 D HA 0.151 4.791 4.640 0.000 0.000 0.230 96 D C -1.754 174.571 176.300 0.041 0.000 1.118 96 D CA -2.573 51.471 54.000 0.074 0.000 0.844 96 D CB 1.582 42.505 40.800 0.205 0.000 1.059 96 D HN -0.080 nan 8.370 nan 0.000 0.493 97 P HA -0.103 nan 4.420 nan 0.000 0.223 97 P C 0.330 177.713 177.300 0.137 0.000 1.144 97 P CA 0.700 63.822 63.100 0.036 0.000 0.783 97 P CB 0.427 32.154 31.700 0.045 0.000 0.771 98 N N -2.043 116.777 118.700 0.200 0.000 2.251 98 N HA 0.028 4.769 4.740 0.000 0.000 0.217 98 N C -0.633 175.175 175.510 0.496 0.000 1.124 98 N CA 0.122 53.368 53.050 0.327 0.000 0.843 98 N CB 0.086 38.712 38.487 0.232 0.000 1.024 98 N HN 0.200 nan 8.380 nan 0.000 0.501 99 W N 0.736 122.162 121.300 0.210 0.000 2.968 99 W HA 0.403 5.063 4.660 0.001 0.000 0.337 99 W C -1.915 174.598 176.519 -0.010 0.000 1.060 99 W CA -1.178 56.265 57.345 0.164 0.000 1.240 99 W CB 0.170 29.671 29.460 0.068 0.000 1.370 99 W HN -0.263 nan 8.180 nan 0.000 0.459 100 F N 3.651 123.899 119.950 0.496 0.000 2.577 100 F HA 0.603 5.131 4.527 0.000 0.000 0.318 100 F C -0.668 175.270 175.800 0.230 0.000 1.065 100 F CA -0.683 57.531 58.000 0.357 0.000 0.929 100 F CB 1.516 40.693 39.000 0.296 0.000 1.237 100 F HN 0.081 nan 8.300 nan 0.000 0.468 101 W N 1.070 122.675 121.300 0.508 0.000 2.761 101 W HA 0.793 5.454 4.660 0.001 0.000 0.340 101 W C -1.425 175.414 176.519 0.533 0.000 1.072 101 W CA -0.830 56.780 57.345 0.442 0.000 1.215 101 W CB 1.830 31.417 29.460 0.211 0.000 1.420 101 W HN 0.133 nan 8.180 nan 0.000 0.519 102 V N 1.641 121.972 119.914 0.696 0.000 2.656 102 V HA 0.371 4.491 4.120 0.000 0.000 0.307 102 V C -0.749 175.645 176.094 0.501 0.000 1.051 102 V CA -1.202 61.413 62.300 0.525 0.000 0.893 102 V CB 1.783 33.831 31.823 0.375 0.000 0.999 102 V HN 0.537 nan 8.190 nan 0.000 0.426 103 E N 3.478 123.945 120.200 0.445 0.000 2.158 103 E HA 0.705 5.056 4.350 0.000 0.000 0.271 103 E C -0.816 175.895 176.600 0.184 0.000 0.911 103 E CA -0.373 56.216 56.400 0.314 0.000 0.767 103 E CB 1.732 31.688 29.700 0.427 0.000 1.120 103 E HN 0.987 nan 8.360 nan 0.000 0.405 104 C N 1.891 121.250 119.300 0.099 0.000 3.314 104 C HA 0.700 5.160 4.460 0.000 0.000 0.344 104 C C -0.724 174.387 174.990 0.201 0.000 1.461 104 C CA -0.974 58.139 59.018 0.158 0.000 1.249 104 C CB 1.066 28.917 27.740 0.184 0.000 1.632 104 C HN 0.850 nan 8.230 nan 0.000 0.452 105 R N 0.081 120.761 120.500 0.301 0.000 2.893 105 R HA 0.846 5.186 4.340 0.000 0.000 0.245 105 R C -0.179 176.427 176.300 0.510 0.000 1.192 105 R CA -0.096 56.241 56.100 0.394 0.000 1.077 105 R CB 1.964 32.392 30.300 0.212 0.000 1.253 105 R HN 1.268 nan 8.270 nan 0.000 0.505 106 G N -0.137 108.919 108.800 0.426 0.000 2.673 106 G HA2 0.422 4.382 3.960 0.000 0.000 0.292 106 G HA3 0.422 4.382 3.960 0.000 0.000 0.292 106 G C -1.847 172.696 174.900 -0.596 0.000 1.450 106 G CA -0.337 44.654 45.100 -0.182 0.000 0.837 106 G HN 0.483 nan 8.290 nan 0.000 0.505 107 E N -0.655 118.742 120.200 -1.338 0.000 2.372 107 E HA 0.670 5.020 4.350 0.000 0.000 0.279 107 E C -0.388 175.665 176.600 -0.912 0.000 0.946 107 E CA -0.434 55.467 56.400 -0.832 0.000 0.769 107 E CB 2.394 31.864 29.700 -0.383 0.000 1.230 107 E HN 1.514 nan 8.360 nan 0.000 0.442 108 G N 0.759 109.428 108.800 -0.219 0.000 2.316 108 G HA2 0.473 4.434 3.960 0.000 0.000 0.296 108 G HA3 0.473 4.434 3.960 0.000 0.000 0.296 108 G C -1.296 173.778 174.900 0.291 0.000 1.399 108 G CA -0.333 44.810 45.100 0.071 0.000 0.833 108 G HN 0.632 nan 8.290 nan 0.000 0.565 109 A N -0.454 122.492 122.820 0.209 0.000 2.462 109 A HA 0.609 4.929 4.320 0.000 0.000 0.243 109 A C 0.116 177.799 177.584 0.166 0.000 1.076 109 A CA 0.134 52.261 52.037 0.149 0.000 0.773 109 A CB 0.355 19.389 19.000 0.057 0.000 1.010 109 A HN 1.535 nan 8.150 nan 0.000 0.493 110 I N 2.614 123.192 120.570 0.014 0.000 2.406 110 I HA 0.528 4.698 4.170 0.000 0.000 0.290 110 I C -1.130 174.795 176.117 -0.320 0.000 0.999 110 I CA -0.600 60.511 61.300 -0.314 0.000 1.124 110 I CB 1.624 39.400 38.000 -0.373 0.000 1.289 110 I HN 0.275 nan 8.210 nan 0.000 0.441 111 V N 8.545 128.234 119.914 -0.375 0.000 2.380 111 V HA 0.374 4.495 4.120 0.000 0.000 0.268 111 V C -0.538 175.577 176.094 0.034 0.000 1.008 111 V CA -0.321 61.894 62.300 -0.142 0.000 0.823 111 V CB 0.420 32.158 31.823 -0.141 0.000 1.053 111 V HN 0.521 nan 8.190 nan 0.000 0.446 112 F N 4.001 123.866 119.950 -0.141 0.000 2.458 112 F HA 0.530 5.058 4.527 0.000 0.000 0.336 112 F C -2.057 173.804 175.800 0.101 0.000 1.114 112 F CA -2.708 55.275 58.000 -0.028 0.000 0.987 112 F CB 2.843 41.878 39.000 0.058 0.000 1.130 112 F HN 0.278 nan 8.300 nan 0.000 0.458 113 P HA 0.175 nan 4.420 nan 0.000 0.271 113 P C 0.388 177.747 177.300 0.099 0.000 1.220 113 P CA 0.583 63.754 63.100 0.118 0.000 0.768 113 P CB 0.801 32.531 31.700 0.050 0.000 0.848 114 G N 0.903 109.695 108.800 -0.015 0.000 2.176 114 G HA2 -0.195 3.766 3.960 0.000 0.000 0.232 114 G HA3 -0.195 3.766 3.960 0.000 0.000 0.232 114 G C -0.467 174.150 174.900 -0.471 0.000 0.986 114 G CA -0.422 44.538 45.100 -0.233 0.000 0.643 114 G HN 0.456 nan 8.290 nan 0.000 0.522 115 Y N -0.146 120.194 120.300 0.066 0.000 2.576 115 Y HA 0.621 5.172 4.550 0.000 0.000 0.346 115 Y C -2.063 173.854 175.900 0.028 0.000 1.018 115 Y CA -2.431 55.700 58.100 0.051 0.000 1.050 115 Y CB 1.157 39.659 38.460 0.071 0.000 1.280 115 Y HN -0.030 nan 8.280 nan 0.000 0.474 116 P HA 0.062 nan 4.420 nan 0.000 0.268 116 P C -0.548 176.798 177.300 0.078 0.000 1.208 116 P CA -0.455 62.702 63.100 0.096 0.000 0.777 116 P CB 0.559 32.305 31.700 0.076 0.000 0.875 117 R N 0.965 121.489 120.500 0.039 0.000 2.538 117 R HA 0.361 4.702 4.340 0.000 0.000 0.282 117 R C 0.301 176.604 176.300 0.005 0.000 1.009 117 R CA 0.581 56.685 56.100 0.006 0.000 1.063 117 R CB -0.363 29.940 30.300 0.004 0.000 0.945 117 R HN 0.742 nan 8.270 nan 0.000 0.414 118 G N 1.874 110.664 108.800 -0.016 0.000 3.022 118 G HA2 0.270 4.230 3.960 0.000 0.000 0.284 118 G HA3 0.270 4.230 3.960 0.000 0.000 0.284 118 G C -1.709 173.218 174.900 0.045 0.000 1.375 118 G CA -0.530 44.576 45.100 0.011 0.000 0.902 118 G HN 0.503 nan 8.290 nan 0.000 0.538 119 Q N -0.630 119.220 119.800 0.082 0.000 2.333 119 Q HA 0.543 4.883 4.340 0.000 0.000 0.268 119 Q C -1.992 174.140 176.000 0.220 0.000 1.007 119 Q CA -0.770 55.109 55.803 0.126 0.000 0.810 119 Q CB 1.326 30.113 28.738 0.081 0.000 1.264 119 Q HN 0.505 nan 8.270 nan 0.000 0.452 120 Y N 4.146 124.536 120.300 0.151 0.000 2.331 120 Y HA 0.621 5.172 4.550 0.000 0.000 0.338 120 Y C -1.136 174.925 175.900 0.268 0.000 0.976 120 Y CA -0.866 57.369 58.100 0.225 0.000 1.137 120 Y CB 0.907 39.565 38.460 0.330 0.000 1.172 120 Y HN 0.670 nan 8.280 nan 0.000 0.478 121 R N 4.849 125.390 120.500 0.067 0.000 2.750 121 R HA 0.543 4.883 4.340 0.000 0.000 0.281 121 R C -1.295 174.912 176.300 -0.155 0.000 0.972 121 R CA -1.049 54.997 56.100 -0.090 0.000 0.912 121 R CB 2.384 32.683 30.300 -0.001 0.000 1.187 121 R HN 0.844 nan 8.270 nan 0.000 0.464 122 N N -0.633 117.988 118.700 -0.132 0.000 2.961 122 N HA 0.090 4.830 4.740 0.000 0.000 0.245 122 N C -1.872 173.512 175.510 -0.209 0.000 1.404 122 N CA -0.671 52.212 53.050 -0.278 0.000 0.880 122 N CB 1.833 39.950 38.487 -0.618 0.000 1.461 122 N HN 0.501 nan 8.380 nan 0.000 0.510 123 H N 1.627 120.481 119.070 -0.360 0.000 2.458 123 H HA 0.453 5.009 4.556 0.001 0.000 0.330 123 H C -1.411 173.718 175.328 -0.332 0.000 1.111 123 H CA 0.191 56.154 56.048 -0.143 0.000 1.245 123 H CB 0.568 30.304 29.762 -0.043 0.000 1.456 123 H HN 0.368 nan 8.280 nan 0.000 0.488 124 F N 3.501 123.310 119.950 -0.235 0.000 2.576 124 F HA 0.409 4.937 4.527 0.001 0.000 0.313 124 F C -0.549 175.178 175.800 -0.122 0.000 1.078 124 F CA -0.831 57.142 58.000 -0.045 0.000 0.921 124 F CB 1.820 40.857 39.000 0.063 0.000 1.232 124 F HN 0.287 nan 8.300 nan 0.000 0.459 125 L N 3.167 124.522 121.223 0.219 0.000 2.346 125 L HA 0.534 4.874 4.340 0.000 0.000 0.276 125 L C -0.740 176.262 176.870 0.220 0.000 1.006 125 L CA -0.698 54.317 54.840 0.291 0.000 0.817 125 L CB 1.666 43.921 42.059 0.327 0.000 1.272 125 L HN 0.566 nan 8.230 nan 0.000 0.421 126 H N 1.081 120.338 119.070 0.312 0.000 2.572 126 H HA 0.357 4.914 4.556 0.000 0.000 0.359 126 H C -0.875 174.380 175.328 -0.122 0.000 1.134 126 H CA -0.456 55.603 56.048 0.019 0.000 1.187 126 H CB 2.590 32.232 29.762 -0.200 0.000 1.597 126 H HN 0.468 nan 8.280 nan 0.000 0.524 127 S N 2.833 118.286 115.700 -0.411 0.000 2.451 127 S HA 0.553 5.024 4.470 0.000 0.000 0.301 127 S C -1.228 172.879 174.600 -0.822 0.000 1.116 127 S CA -0.571 57.115 58.200 -0.856 0.000 1.093 127 S CB 0.045 62.652 63.200 -0.988 0.000 1.017 127 S HN 0.388 nan 8.310 nan 0.000 0.482 128 F N 3.778 123.503 119.950 -0.375 0.000 2.499 128 F HA 0.526 5.054 4.527 0.000 0.000 0.333 128 F C 0.543 176.134 175.800 -0.349 0.000 1.138 128 F CA -0.756 57.000 58.000 -0.408 0.000 0.945 128 F CB 1.771 40.586 39.000 -0.309 0.000 1.181 128 F HN 0.381 nan 8.300 nan 0.000 0.435 129 R N 3.048 123.260 120.500 -0.479 0.000 2.589 129 R HA 0.678 5.018 4.340 0.000 0.000 0.293 129 R C -1.451 174.604 176.300 -0.408 0.000 0.963 129 R CA -0.809 55.026 56.100 -0.441 0.000 0.905 129 R CB 1.921 31.764 30.300 -0.762 0.000 1.144 129 R HN 0.446 nan 8.270 nan 0.000 0.459 130 F N 0.405 120.292 119.950 -0.105 0.000 2.556 130 F HA 0.404 4.932 4.527 0.000 0.000 0.327 130 F C 0.252 176.024 175.800 -0.046 0.000 1.059 130 F CA -0.632 57.332 58.000 -0.059 0.000 0.953 130 F CB 2.094 41.100 39.000 0.010 0.000 1.227 130 F HN 0.397 nan 8.300 nan 0.000 0.478 131 E N 1.586 121.879 120.200 0.156 0.000 2.307 131 E HA 0.208 4.559 4.350 0.000 0.000 0.280 131 E C -1.106 175.548 176.600 0.090 0.000 0.900 131 E CA -0.537 55.916 56.400 0.088 0.000 0.790 131 E CB 0.791 30.508 29.700 0.030 0.000 1.261 131 E HN 0.734 nan 8.360 nan 0.000 0.405 132 N N 3.078 121.816 118.700 0.063 0.000 2.754 132 N HA -0.217 4.523 4.740 0.000 0.000 0.248 132 N C 0.599 176.118 175.510 0.015 0.000 1.093 132 N CA 1.526 54.587 53.050 0.019 0.000 0.699 132 N CB -1.337 37.160 38.487 0.016 0.000 1.016 132 N HN 1.031 nan 8.380 nan 0.000 0.552 133 G N -1.500 107.335 108.800 0.058 0.000 2.184 133 G HA2 -0.320 3.641 3.960 0.000 0.000 0.264 133 G HA3 -0.320 3.641 3.960 0.000 0.000 0.264 133 G C 0.024 175.136 174.900 0.353 0.000 0.975 133 G CA 0.849 45.995 45.100 0.075 0.000 0.642 133 G HN 0.448 nan 8.290 nan 0.000 0.536 134 L N -0.028 121.362 121.223 0.279 0.000 2.319 134 L HA 0.651 4.991 4.340 0.000 0.000 0.267 134 L C 0.793 177.627 176.870 -0.059 0.000 1.011 134 L CA -1.508 53.429 54.840 0.161 0.000 0.818 134 L CB 1.736 43.842 42.059 0.078 0.000 1.316 134 L HN -0.022 nan 8.230 nan 0.000 0.432 135 I N 1.612 121.927 120.570 -0.424 0.000 2.452 135 I HA 0.015 4.186 4.170 0.000 0.000 0.287 135 I C 0.809 176.676 176.117 -0.417 0.000 1.079 135 I CA 0.132 60.911 61.300 -0.868 0.000 1.387 135 I CB 0.950 38.147 38.000 -1.338 0.000 1.404 135 I HN 0.614 nan 8.210 nan 0.000 0.522 136 K N 5.130 125.331 120.400 -0.333 0.000 2.276 136 K HA 0.164 4.484 4.320 0.000 0.000 0.198 136 K C 0.243 176.778 176.600 -0.108 0.000 1.052 136 K CA 0.804 57.011 56.287 -0.133 0.000 0.984 136 K CB 0.443 32.866 32.500 -0.128 0.000 0.836 136 K HN 0.632 nan 8.250 nan 0.000 0.490 137 E N 0.605 120.655 120.200 -0.249 0.000 2.307 137 E HA 0.090 4.440 4.350 0.000 0.000 0.280 137 E C -1.803 174.553 176.600 -0.406 0.000 0.900 137 E CA -0.602 55.645 56.400 -0.253 0.000 0.790 137 E CB 0.988 30.486 29.700 -0.337 0.000 1.261 137 E HN 0.061 nan 8.360 nan 0.000 0.405 138 Q N 4.461 124.082 119.800 -0.299 0.000 2.312 138 Q HA 0.455 4.795 4.340 0.000 0.000 0.263 138 Q C -1.384 174.281 176.000 -0.559 0.000 0.995 138 Q CA -0.470 55.000 55.803 -0.555 0.000 0.853 138 Q CB 1.380 29.870 28.738 -0.414 0.000 1.300 138 Q HN 0.632 nan 8.270 nan 0.000 0.448 139 R N 2.353 122.430 120.500 -0.705 0.000 2.532 139 R HA 0.343 4.683 4.340 0.000 0.000 0.297 139 R C -0.870 175.155 176.300 -0.458 0.000 0.984 139 R CA -0.630 55.008 56.100 -0.771 0.000 0.884 139 R CB 2.172 31.642 30.300 -1.383 0.000 1.182 139 R HN 0.605 nan 8.270 nan 0.000 0.442 140 E N 3.660 123.683 120.200 -0.295 0.000 2.191 140 E HA 0.333 4.684 4.350 0.000 0.000 0.278 140 E C -1.286 175.132 176.600 -0.304 0.000 0.972 140 E CA -0.567 55.690 56.400 -0.238 0.000 0.804 140 E CB 0.822 30.520 29.700 -0.005 0.000 1.110 140 E HN 0.332 nan 8.360 nan 0.000 0.394 141 F N 4.858 124.848 119.950 0.068 0.000 2.477 141 F HA 0.401 4.928 4.527 0.000 0.000 0.335 141 F C -0.051 175.826 175.800 0.128 0.000 1.130 141 F CA -0.807 57.282 58.000 0.149 0.000 0.948 141 F CB 1.376 40.480 39.000 0.174 0.000 1.154 141 F HN 0.471 nan 8.300 nan 0.000 0.439 142 M N 0.669 120.411 119.600 0.237 0.000 3.079 142 M HA 0.547 5.028 4.480 0.000 0.000 0.277 142 M C -1.495 174.836 176.300 0.051 0.000 1.317 142 M CA -0.894 54.445 55.300 0.066 0.000 0.793 142 M CB 0.977 33.515 32.600 -0.104 0.000 1.690 142 M HN 0.190 nan 8.290 nan 0.000 0.451 143 N N 0.563 119.250 118.700 -0.023 0.000 2.527 143 N HA 0.485 5.226 4.740 0.000 0.000 0.236 143 N C -2.343 173.108 175.510 -0.098 0.000 0.999 143 N CA -2.103 50.926 53.050 -0.036 0.000 0.935 143 N CB 0.985 39.449 38.487 -0.038 0.000 1.132 143 N HN 0.404 nan 8.380 nan 0.000 0.511 144 P HA -0.050 nan 4.420 nan 0.000 0.221 144 P C 1.026 177.860 177.300 -0.777 0.000 1.145 144 P CA 0.758 63.626 63.100 -0.387 0.000 0.795 144 P CB 0.236 31.702 31.700 -0.390 0.000 0.775 145 C N -0.396 118.566 119.300 -0.563 0.000 2.413 145 C HA -0.114 4.347 4.460 0.000 0.000 0.277 145 C C 2.490 177.381 174.990 -0.165 0.000 1.265 145 C CA 0.871 59.645 59.018 -0.407 0.000 1.752 145 C CB -1.490 26.205 27.740 -0.074 0.000 1.998 145 C HN 0.295 nan 8.230 nan 0.000 0.489 146 E N 0.223 120.379 120.200 -0.073 0.000 2.208 146 E HA -0.175 4.175 4.350 0.000 0.000 0.193 146 E C 2.084 178.769 176.600 0.142 0.000 0.988 146 E CA 0.723 57.174 56.400 0.085 0.000 0.828 146 E CB -0.514 29.264 29.700 0.131 0.000 0.763 146 E HN 0.750 nan 8.360 nan 0.000 0.478 147 Q N -0.404 119.389 119.800 -0.011 0.000 2.123 147 Q HA -0.111 4.230 4.340 0.000 0.000 0.199 147 Q C 1.759 177.695 176.000 -0.107 0.000 0.966 147 Q CA 0.718 56.358 55.803 -0.273 0.000 0.845 147 Q CB -0.005 28.464 28.738 -0.449 0.000 0.907 147 Q HN 0.096 nan 8.270 nan 0.000 0.439 148 F N 1.018 120.920 119.950 -0.079 0.000 2.065 148 F HA -0.203 4.324 4.527 0.000 0.000 0.298 148 F C 2.371 178.143 175.800 -0.047 0.000 1.112 148 F CA 1.442 59.403 58.000 -0.066 0.000 1.212 148 F CB -0.959 38.035 39.000 -0.010 0.000 0.975 148 F HN 0.092 nan 8.300 nan 0.000 0.476 149 R N 0.363 120.977 120.500 0.190 0.000 2.103 149 R HA -0.181 4.159 4.340 0.000 0.000 0.242 149 R C 2.432 178.781 176.300 0.081 0.000 1.142 149 R CA 1.894 58.069 56.100 0.124 0.000 0.960 149 R CB -0.836 29.532 30.300 0.113 0.000 0.858 149 R HN 0.427 nan 8.270 nan 0.000 0.439 150 S N 0.633 116.371 115.700 0.063 0.000 2.419 150 S HA -0.075 4.396 4.470 0.000 0.000 0.233 150 S C 1.744 176.313 174.600 -0.051 0.000 1.016 150 S CA 0.936 59.156 58.200 0.035 0.000 0.974 150 S CB -0.146 63.096 63.200 0.070 0.000 0.786 150 S HN 0.275 nan 8.310 nan 0.000 0.492 151 L N 0.886 122.049 121.223 -0.100 0.000 2.607 151 L HA 0.355 4.695 4.340 0.000 0.000 0.228 151 L C 1.716 178.600 176.870 0.024 0.000 1.123 151 L CA 0.218 54.964 54.840 -0.158 0.000 0.890 151 L CB -0.507 41.280 42.059 -0.453 0.000 1.103 151 L HN 0.561 nan 8.230 nan 0.000 0.468 152 G N 1.339 110.169 108.800 0.050 0.000 2.179 152 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 152 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 152 G C 0.231 175.182 174.900 0.085 0.000 1.010 152 G CA 0.054 45.202 45.100 0.080 0.000 0.736 152 G HN 0.348 nan 8.290 nan 0.000 0.513 153 I N 0.769 121.382 120.570 0.071 0.000 2.371 153 I HA 0.207 4.377 4.170 0.000 0.000 0.290 153 I C 0.985 177.109 176.117 0.011 0.000 1.028 153 I CA -0.483 60.828 61.300 0.018 0.000 1.345 153 I CB 1.122 39.069 38.000 -0.087 0.000 1.407 153 I HN 0.259 nan 8.210 nan 0.000 0.501 154 E N 5.575 125.767 120.200 -0.012 0.000 2.414 154 E HA 0.093 4.444 4.350 0.000 0.000 0.263 154 E C -1.089 175.514 176.600 0.005 0.000 1.000 154 E CA -0.324 56.081 56.400 0.008 0.000 0.914 154 E CB 0.857 30.555 29.700 -0.004 0.000 0.948 154 E HN 0.341 nan 8.360 nan 0.000 0.444 155 V N 7.073 127.036 119.914 0.081 0.000 2.383 155 V HA 0.237 4.357 4.120 0.000 0.000 0.275 155 V C -1.912 174.241 176.094 0.099 0.000 1.036 155 V CA -1.629 60.765 62.300 0.156 0.000 0.889 155 V CB 0.850 32.796 31.823 0.205 0.000 0.985 155 V HN 0.782 nan 8.190 nan 0.000 0.459 156 P HA 0.212 nan 4.420 nan 0.000 0.268 156 P C -0.498 176.845 177.300 0.072 0.000 1.208 156 P CA -0.132 63.009 63.100 0.067 0.000 0.777 156 P CB 0.575 32.316 31.700 0.069 0.000 0.875 157 E N 0.303 120.534 120.200 0.051 0.000 2.171 157 E HA 0.373 4.724 4.350 0.000 0.000 0.271 157 E C -0.930 175.692 176.600 0.037 0.000 0.916 157 E CA -0.982 55.445 56.400 0.045 0.000 0.774 157 E CB 1.699 31.420 29.700 0.036 0.000 1.128 157 E HN 0.088 nan 8.360 nan 0.000 0.403 158 V N 3.942 123.878 119.914 0.036 0.000 2.432 158 V HA 0.239 4.360 4.120 0.000 0.000 0.275 158 V C 0.256 176.364 176.094 0.022 0.000 1.043 158 V CA -0.505 61.812 62.300 0.029 0.000 0.925 158 V CB 0.868 32.708 31.823 0.029 0.000 0.985 158 V HN 0.552 nan 8.190 nan 0.000 0.466 159 R N 4.596 125.107 120.500 0.019 0.000 2.265 159 R HA 0.449 4.789 4.340 0.000 0.000 0.314 159 R C -0.043 176.265 176.300 0.012 0.000 1.053 159 R CA -0.425 55.684 56.100 0.015 0.000 0.931 159 R CB 1.134 31.442 30.300 0.013 0.000 1.024 159 R HN 0.556 nan 8.270 nan 0.000 0.457 160 R N 2.233 122.739 120.500 0.010 0.000 3.463 160 R HA 0.102 4.443 4.340 0.000 0.000 0.303 160 R C -0.869 175.435 176.300 0.006 0.000 1.370 160 R CA -0.536 55.568 56.100 0.008 0.000 1.524 160 R CB 0.259 30.563 30.300 0.007 0.000 1.389 160 R HN 0.549 nan 8.270 nan 0.000 0.640 161 D N 0.415 120.819 120.400 0.007 0.000 2.533 161 D HA 0.044 4.684 4.640 0.000 0.000 0.236 161 D C 1.458 177.760 176.300 0.004 0.000 1.137 161 D CA 1.714 55.717 54.000 0.005 0.000 0.867 161 D CB 0.763 41.567 40.800 0.006 0.000 1.170 161 D HN 0.600 nan 8.370 nan 0.000 0.474 162 G N 1.612 110.414 108.800 0.003 0.000 2.199 162 G HA2 -0.286 3.675 3.960 0.000 0.000 0.254 162 G HA3 -0.286 3.675 3.960 0.000 0.000 0.254 162 G C 0.322 175.222 174.900 0.001 0.000 0.982 162 G CA 0.095 45.196 45.100 0.002 0.000 0.632 162 G HN 0.559 nan 8.290 nan 0.000 0.529 163 L N 2.968 124.191 121.223 0.001 0.000 2.562 163 L HA 0.550 4.890 4.340 0.000 0.000 0.271 163 L C -1.322 175.547 176.870 -0.001 0.000 1.167 163 L CA -1.435 53.404 54.840 -0.000 0.000 0.917 163 L CB -0.153 41.906 42.059 0.000 0.000 1.187 163 L HN 0.051 nan 8.230 nan 0.000 0.482 164 P HA 0.113 nan 4.420 nan 0.000 0.267 164 P C -0.408 176.891 177.300 -0.003 0.000 1.200 164 P CA -0.014 63.085 63.100 -0.003 0.000 0.772 164 P CB 0.718 32.416 31.700 -0.004 0.000 0.855 165 S N 0.000 115.699 115.700 -0.002 0.000 2.498 165 S HA 0.000 4.470 4.470 0.000 0.000 0.327 165 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 165 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517