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 1nz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDEFKHLK DATA SEQUENCE TEAEMKASED LKEHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.846 174.900 -0.089 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 L N 0.870 122.002 121.223 -0.153 0.000 2.330 2 L HA 0.732 5.076 4.340 0.007 0.000 0.271 2 L C 1.192 177.975 176.870 -0.144 0.000 1.013 2 L CA -0.619 54.000 54.840 -0.368 0.000 0.816 2 L CB 1.872 43.212 42.059 -1.198 0.000 1.287 2 L HN 0.850 nan 8.230 nan 0.000 0.435 3 S N -0.690 114.927 115.700 -0.138 0.000 2.614 3 S HA 0.116 4.590 4.470 0.007 0.000 0.265 3 S C 0.685 175.330 174.600 0.076 0.000 1.303 3 S CA -0.140 58.056 58.200 -0.007 0.000 1.000 3 S CB 0.710 63.898 63.200 -0.019 0.000 0.935 3 S HN 0.725 nan 8.310 nan 0.000 0.551 4 D N 1.363 121.848 120.400 0.141 0.000 2.178 4 D HA 0.058 4.702 4.640 0.007 0.000 0.202 4 D C 2.006 178.389 176.300 0.139 0.000 0.974 4 D CA 1.453 55.575 54.000 0.202 0.000 0.841 4 D CB -0.672 40.212 40.800 0.141 0.000 0.953 4 D HN 0.737 nan 8.370 nan 0.000 0.478 5 G N -0.086 108.755 108.800 0.068 0.000 2.408 5 G HA2 -0.235 3.729 3.960 0.007 0.000 0.217 5 G HA3 -0.235 3.729 3.960 0.007 0.000 0.217 5 G C 1.503 176.416 174.900 0.022 0.000 1.150 5 G CA 0.470 45.595 45.100 0.042 0.000 0.776 5 G HN 0.292 nan 8.290 nan 0.000 0.542 6 E N -0.431 119.748 120.200 -0.035 0.000 2.072 6 E HA -0.119 4.235 4.350 0.007 0.000 0.191 6 E C 2.182 178.716 176.600 -0.109 0.000 0.985 6 E CA 0.719 57.043 56.400 -0.128 0.000 0.801 6 E CB -0.189 29.356 29.700 -0.260 0.000 0.750 6 E HN 0.699 nan 8.360 nan 0.000 0.452 7 W N 0.998 122.294 121.300 -0.007 0.000 2.402 7 W HA -0.166 4.500 4.660 0.009 0.000 0.286 7 W C 2.416 178.934 176.519 -0.003 0.000 1.221 7 W CA 0.359 57.695 57.345 -0.015 0.000 1.257 7 W CB 0.085 29.526 29.460 -0.031 0.000 1.120 7 W HN 0.076 nan 8.180 nan 0.000 0.551 8 Q N -0.027 119.907 119.800 0.224 0.000 2.167 8 Q HA -0.169 4.175 4.340 0.007 0.000 0.202 8 Q C 2.166 178.233 176.000 0.112 0.000 0.970 8 Q CA 1.294 57.182 55.803 0.142 0.000 0.855 8 Q CB -0.583 28.218 28.738 0.104 0.000 0.911 8 Q HN 0.322 nan 8.270 nan 0.000 0.438 9 Q N -0.407 119.445 119.800 0.086 0.000 2.079 9 Q HA -0.100 4.244 4.340 0.007 0.000 0.200 9 Q C 2.209 178.270 176.000 0.101 0.000 0.974 9 Q CA 1.753 57.599 55.803 0.071 0.000 0.840 9 Q CB -0.439 28.324 28.738 0.041 0.000 0.898 9 Q HN 0.487 nan 8.270 nan 0.000 0.430 10 V N -1.106 118.878 119.914 0.116 0.000 2.407 10 V HA -0.186 3.938 4.120 0.007 0.000 0.248 10 V C 2.134 178.341 176.094 0.188 0.000 1.055 10 V CA 1.379 63.770 62.300 0.151 0.000 1.049 10 V CB -0.787 31.122 31.823 0.144 0.000 0.662 10 V HN 0.224 nan 8.190 nan 0.000 0.455 11 L N 0.704 122.038 121.223 0.186 0.000 2.201 11 L HA -0.080 4.264 4.340 0.007 0.000 0.212 11 L C 2.625 179.582 176.870 0.145 0.000 1.105 11 L CA 2.112 57.054 54.840 0.169 0.000 0.775 11 L CB -0.927 41.205 42.059 0.122 0.000 0.913 11 L HN 0.494 nan 8.230 nan 0.000 0.440 12 N N 0.140 118.903 118.700 0.105 0.000 2.142 12 N HA -0.178 4.566 4.740 0.007 0.000 0.186 12 N C 1.816 177.342 175.510 0.028 0.000 1.023 12 N CA 1.207 54.292 53.050 0.058 0.000 0.852 12 N CB -0.016 38.500 38.487 0.048 0.000 0.998 12 N HN 0.120 nan 8.380 nan 0.000 0.424 13 V N -0.124 119.817 119.914 0.045 0.000 2.427 13 V HA -0.101 4.023 4.120 0.007 0.000 0.248 13 V C 1.764 177.807 176.094 -0.086 0.000 1.051 13 V CA 1.320 63.592 62.300 -0.047 0.000 1.048 13 V CB -0.694 31.120 31.823 -0.015 0.000 0.666 13 V HN 0.535 nan 8.190 nan 0.000 0.456 14 W N 1.041 122.261 121.300 -0.134 0.000 2.392 14 W HA -0.064 4.599 4.660 0.006 0.000 0.279 14 W C 1.974 178.398 176.519 -0.158 0.000 1.225 14 W CA 1.268 58.522 57.345 -0.151 0.000 1.233 14 W CB -0.436 28.971 29.460 -0.089 0.000 1.122 14 W HN 0.458 nan 8.180 nan 0.000 0.561 15 G N 0.785 109.535 108.800 -0.083 0.000 2.448 15 G HA2 -0.282 3.682 3.960 0.007 0.000 0.219 15 G HA3 -0.282 3.682 3.960 0.007 0.000 0.219 15 G C 1.561 176.308 174.900 -0.254 0.000 1.127 15 G CA 0.753 45.775 45.100 -0.132 0.000 0.766 15 G HN 0.251 nan 8.290 nan 0.000 0.552 16 K N -0.097 120.099 120.400 -0.341 0.000 2.155 16 K HA 0.057 4.381 4.320 0.007 0.000 0.203 16 K C 2.491 178.770 176.600 -0.534 0.000 1.052 16 K CA 0.718 56.763 56.287 -0.404 0.000 0.948 16 K CB -0.066 32.064 32.500 -0.617 0.000 0.728 16 K HN 0.219 nan 8.250 nan 0.000 0.448 17 V N 1.820 121.226 119.914 -0.847 0.000 2.379 17 V HA -0.189 3.935 4.120 0.007 0.000 0.245 17 V C 1.770 177.402 176.094 -0.772 0.000 1.044 17 V CA 1.669 63.229 62.300 -1.234 0.000 1.036 17 V CB -0.385 30.470 31.823 -1.614 0.000 0.664 17 V HN 0.302 nan 8.190 nan 0.000 0.453 18 E N 0.403 120.223 120.200 -0.634 0.000 2.333 18 E HA -0.132 4.222 4.350 0.007 0.000 0.198 18 E C 2.232 178.723 176.600 -0.183 0.000 1.007 18 E CA 0.947 57.147 56.400 -0.332 0.000 0.845 18 E CB -0.257 29.319 29.700 -0.206 0.000 0.766 18 E HN 0.618 nan 8.360 nan 0.000 0.507 19 A N 1.301 124.021 122.820 -0.167 0.000 2.019 19 A HA -0.151 4.173 4.320 0.007 0.000 0.219 19 A C 0.964 178.531 177.584 -0.029 0.000 1.164 19 A CA 1.308 53.305 52.037 -0.067 0.000 0.644 19 A CB 0.233 19.215 19.000 -0.030 0.000 0.805 19 A HN 0.163 nan 8.150 nan 0.000 0.449 20 D N -1.848 118.544 120.400 -0.014 0.000 2.474 20 D HA 0.202 4.846 4.640 0.007 0.000 0.234 20 D C 0.401 176.743 176.300 0.070 0.000 1.323 20 D CA -0.274 53.749 54.000 0.038 0.000 0.915 20 D CB -0.059 40.777 40.800 0.060 0.000 1.487 20 D HN 0.145 nan 8.370 nan 0.000 0.524 21 I N 1.433 121.987 120.570 -0.026 0.000 2.439 21 I HA 0.203 4.377 4.170 0.007 0.000 0.251 21 I C 1.910 178.029 176.117 0.004 0.000 1.139 21 I CA 1.406 62.677 61.300 -0.049 0.000 1.438 21 I CB -0.180 37.776 38.000 -0.074 0.000 1.085 21 I HN 0.210 nan 8.210 nan 0.000 0.427 22 A N 1.519 124.339 122.820 -0.000 0.000 1.902 22 A HA 0.047 4.371 4.320 0.007 0.000 0.217 22 A C 2.416 179.983 177.584 -0.028 0.000 1.181 22 A CA 1.614 53.645 52.037 -0.011 0.000 0.623 22 A CB -1.783 17.211 19.000 -0.010 0.000 0.818 22 A HN 0.546 nan 8.150 nan 0.000 0.443 23 G N -1.174 107.602 108.800 -0.038 0.000 2.418 23 G HA2 -0.241 3.723 3.960 0.007 0.000 0.217 23 G HA3 -0.241 3.723 3.960 0.007 0.000 0.217 23 G C 1.392 176.190 174.900 -0.170 0.000 1.158 23 G CA 1.364 46.397 45.100 -0.111 0.000 0.771 23 G HN 0.690 nan 8.290 nan 0.000 0.545 24 H N 0.045 119.049 119.070 -0.110 0.000 2.357 24 H HA 0.063 4.622 4.556 0.006 0.000 0.301 24 H C 2.848 178.112 175.328 -0.105 0.000 1.082 24 H CA 1.360 57.336 56.048 -0.121 0.000 1.342 24 H CB -0.361 29.300 29.762 -0.168 0.000 1.389 24 H HN 0.347 nan 8.280 nan 0.000 0.511 25 G N 0.432 109.244 108.800 0.021 0.000 2.421 25 G HA2 -0.349 3.615 3.960 0.007 0.000 0.216 25 G HA3 -0.349 3.615 3.960 0.007 0.000 0.216 25 G C 1.611 176.466 174.900 -0.074 0.000 1.171 25 G CA 1.129 46.214 45.100 -0.024 0.000 0.775 25 G HN 0.572 nan 8.290 nan 0.000 0.543 26 Q N 0.171 119.920 119.800 -0.085 0.000 2.119 26 Q HA 0.024 4.368 4.340 0.007 0.000 0.201 26 Q C 2.147 178.071 176.000 -0.127 0.000 0.972 26 Q CA 1.866 57.599 55.803 -0.118 0.000 0.847 26 Q CB -0.348 28.328 28.738 -0.103 0.000 0.903 26 Q HN 0.523 nan 8.270 nan 0.000 0.433 27 E N 0.483 120.616 120.200 -0.111 0.000 2.072 27 E HA -0.144 4.210 4.350 0.007 0.000 0.191 27 E C 1.870 178.419 176.600 -0.085 0.000 0.985 27 E CA 1.491 57.833 56.400 -0.097 0.000 0.801 27 E CB -0.044 29.591 29.700 -0.108 0.000 0.750 27 E HN 0.281 nan 8.360 nan 0.000 0.452 28 V N 1.000 120.868 119.914 -0.077 0.000 2.255 28 V HA -0.291 3.833 4.120 0.007 0.000 0.247 28 V C 2.452 178.436 176.094 -0.184 0.000 1.051 28 V CA 1.784 64.040 62.300 -0.073 0.000 1.018 28 V CB -0.536 31.267 31.823 -0.034 0.000 0.641 28 V HN 0.377 nan 8.190 nan 0.000 0.445 29 L N -0.772 120.282 121.223 -0.281 0.000 2.046 29 L HA -0.204 4.140 4.340 0.007 0.000 0.208 29 L C 2.406 178.902 176.870 -0.624 0.000 1.077 29 L CA 1.800 56.264 54.840 -0.625 0.000 0.747 29 L CB -0.513 41.196 42.059 -0.584 0.000 0.896 29 L HN 0.310 nan 8.230 nan 0.000 0.432 30 I N -0.642 119.755 120.570 -0.289 0.000 2.226 30 I HA -0.296 3.878 4.170 0.007 0.000 0.245 30 I C 2.817 178.873 176.117 -0.102 0.000 1.100 30 I CA 0.792 62.012 61.300 -0.132 0.000 1.374 30 I CB -0.339 37.610 38.000 -0.085 0.000 1.057 30 I HN 0.267 nan 8.210 nan 0.000 0.413 31 R N 1.571 122.002 120.500 -0.115 0.000 2.080 31 R HA -0.213 4.131 4.340 0.007 0.000 0.236 31 R C 2.130 178.385 176.300 -0.076 0.000 1.137 31 R CA 1.878 57.920 56.100 -0.097 0.000 0.943 31 R CB -1.257 29.004 30.300 -0.066 0.000 0.846 31 R HN 0.276 nan 8.270 nan 0.000 0.431 32 L N -0.069 121.087 121.223 -0.112 0.000 1.970 32 L HA -0.112 4.232 4.340 0.007 0.000 0.212 32 L C 2.154 179.084 176.870 0.099 0.000 1.071 32 L CA 1.931 56.749 54.840 -0.038 0.000 0.751 32 L CB -0.914 41.034 42.059 -0.186 0.000 0.889 32 L HN 0.131 nan 8.230 nan 0.000 0.432 33 F N -0.002 119.942 119.950 -0.010 0.000 2.171 33 F HA -0.149 4.382 4.527 0.006 0.000 0.300 33 F C 2.737 178.501 175.800 -0.060 0.000 1.090 33 F CA 1.485 59.467 58.000 -0.030 0.000 1.293 33 F CB -2.026 36.933 39.000 -0.069 0.000 1.013 33 F HN 0.359 nan 8.300 nan 0.000 0.486 34 T N -2.851 111.763 114.554 0.101 0.000 2.896 34 T HA 0.052 4.406 4.350 0.007 0.000 0.263 34 T C 2.352 176.992 174.700 -0.101 0.000 1.050 34 T CA 1.072 63.168 62.100 -0.006 0.000 1.140 34 T CB -1.009 67.839 68.868 -0.034 0.000 0.877 34 T HN 0.240 nan 8.240 nan 0.000 0.457 35 G N 0.476 109.185 108.800 -0.151 0.000 2.421 35 G HA2 -0.016 3.948 3.960 0.007 0.000 0.217 35 G HA3 -0.016 3.948 3.960 0.007 0.000 0.217 35 G C 0.679 175.118 174.900 -0.768 0.000 1.143 35 G CA 0.172 45.035 45.100 -0.396 0.000 0.784 35 G HN 0.683 nan 8.290 nan 0.000 0.541 36 H N -0.253 118.716 119.070 -0.168 0.000 2.488 36 H HA 0.200 4.759 4.556 0.005 0.000 0.237 36 H C -1.983 173.315 175.328 -0.050 0.000 1.395 36 H CA -1.336 54.598 56.048 -0.191 0.000 1.491 36 H CB 1.921 31.450 29.762 -0.388 0.000 1.567 36 H HN 0.109 nan 8.280 nan 0.000 0.508 37 P HA -0.223 nan 4.420 nan 0.000 0.218 37 P C 1.789 179.121 177.300 0.053 0.000 1.146 37 P CA 1.216 64.334 63.100 0.031 0.000 0.813 37 P CB 0.390 32.089 31.700 -0.001 0.000 0.778 38 E N 0.008 120.253 120.200 0.076 0.000 2.209 38 E HA -0.195 4.159 4.350 0.007 0.000 0.196 38 E C 1.478 178.124 176.600 0.077 0.000 0.993 38 E CA 2.125 58.587 56.400 0.105 0.000 0.819 38 E CB -1.652 28.157 29.700 0.181 0.000 0.745 38 E HN 0.340 nan 8.360 nan 0.000 0.477 39 T N -0.280 114.279 114.554 0.009 0.000 2.867 39 T HA -0.112 4.242 4.350 0.007 0.000 0.268 39 T C 2.032 176.886 174.700 0.256 0.000 1.057 39 T CA 0.971 63.102 62.100 0.051 0.000 1.136 39 T CB -0.439 68.490 68.868 0.102 0.000 0.874 39 T HN 0.135 nan 8.240 nan 0.000 0.466 40 L N 1.391 122.654 121.223 0.067 0.000 2.127 40 L HA -0.014 4.330 4.340 0.007 0.000 0.211 40 L C 2.514 179.391 176.870 0.011 0.000 1.089 40 L CA 1.736 56.424 54.840 -0.253 0.000 0.757 40 L CB -0.688 41.111 42.059 -0.432 0.000 0.899 40 L HN 0.164 nan 8.230 nan 0.000 0.434 41 E N -0.159 120.079 120.200 0.064 0.000 2.209 41 E HA -0.198 4.156 4.350 0.007 0.000 0.196 41 E C 1.875 178.529 176.600 0.091 0.000 0.993 41 E CA 0.689 57.136 56.400 0.078 0.000 0.819 41 E CB -0.120 29.632 29.700 0.087 0.000 0.745 41 E HN 0.478 nan 8.360 nan 0.000 0.477 42 K N -0.055 120.420 120.400 0.125 0.000 2.439 42 K HA -0.008 4.316 4.320 0.007 0.000 0.197 42 K C 0.298 176.771 176.600 -0.211 0.000 1.041 42 K CA 0.219 56.503 56.287 -0.005 0.000 0.970 42 K CB -0.169 32.338 32.500 0.011 0.000 0.773 42 K HN 0.055 nan 8.250 nan 0.000 0.479 43 F N 1.247 121.192 119.950 -0.009 0.000 2.303 43 F HA 0.105 4.636 4.527 0.006 0.000 0.368 43 F C 1.072 176.784 175.800 -0.148 0.000 1.105 43 F CA -0.702 57.245 58.000 -0.088 0.000 1.153 43 F CB 1.056 40.071 39.000 0.026 0.000 1.362 43 F HN -0.110 nan 8.300 nan 0.000 0.511 44 D N 1.189 121.553 120.400 -0.060 0.000 2.149 44 D HA -0.182 4.462 4.640 0.007 0.000 0.198 44 D C 1.802 178.039 176.300 -0.104 0.000 0.990 44 D CA 1.502 55.461 54.000 -0.068 0.000 0.839 44 D CB 0.214 40.963 40.800 -0.085 0.000 0.948 44 D HN 0.475 nan 8.370 nan 0.000 0.460 45 E N -1.347 118.684 120.200 -0.282 0.000 2.358 45 E HA -0.012 4.342 4.350 0.007 0.000 0.195 45 E C 0.669 177.149 176.600 -0.199 0.000 1.010 45 E CA 0.548 56.719 56.400 -0.382 0.000 0.856 45 E CB 0.113 29.357 29.700 -0.761 0.000 0.795 45 E HN 0.348 nan 8.360 nan 0.000 0.504 46 F N -0.365 119.667 119.950 0.136 0.000 2.746 46 F HA 0.206 4.737 4.527 0.007 0.000 0.320 46 F C 1.307 177.060 175.800 -0.079 0.000 1.097 46 F CA -0.310 57.691 58.000 0.001 0.000 1.195 46 F CB -0.023 38.872 39.000 -0.175 0.000 1.056 46 F HN -0.052 nan 8.300 nan 0.000 0.562 47 K N 0.929 121.436 120.400 0.178 0.000 2.519 47 K HA -0.153 4.171 4.320 0.007 0.000 0.196 47 K C 1.224 177.878 176.600 0.090 0.000 1.041 47 K CA 1.568 57.897 56.287 0.069 0.000 0.954 47 K CB -0.747 31.793 32.500 0.067 0.000 0.774 47 K HN 0.405 nan 8.250 nan 0.000 0.480 48 H N 0.696 119.775 119.070 0.014 0.000 2.548 48 H HA 0.141 4.701 4.556 0.007 0.000 0.265 48 H C 0.482 175.815 175.328 0.008 0.000 0.969 48 H CA -0.234 55.820 56.048 0.010 0.000 1.155 48 H CB -0.327 29.445 29.762 0.016 0.000 1.394 48 H HN 0.120 nan 8.280 nan 0.000 0.570 49 L N 2.056 123.031 121.223 -0.414 0.000 2.466 49 L HA 0.221 4.565 4.340 0.007 0.000 0.248 49 L C 1.012 177.782 176.870 -0.167 0.000 1.240 49 L CA -0.164 54.489 54.840 -0.313 0.000 1.180 49 L CB 0.477 42.328 42.059 -0.347 0.000 1.413 49 L HN 0.022 nan 8.230 nan 0.000 0.406 50 K N 0.104 120.441 120.400 -0.105 0.000 2.432 50 K HA 0.011 4.335 4.320 0.007 0.000 0.196 50 K C 0.919 177.489 176.600 -0.051 0.000 1.038 50 K CA 0.514 56.760 56.287 -0.068 0.000 0.986 50 K CB 0.184 32.661 32.500 -0.038 0.000 0.782 50 K HN 0.587 nan 8.250 nan 0.000 0.485 51 T N -3.045 111.480 114.554 -0.049 0.000 2.932 51 T HA 0.189 4.543 4.350 0.007 0.000 0.289 51 T C 0.918 175.596 174.700 -0.036 0.000 1.039 51 T CA -0.941 61.137 62.100 -0.036 0.000 1.024 51 T CB 2.341 71.190 68.868 -0.031 0.000 1.090 51 T HN 0.045 nan 8.240 nan 0.000 0.496 52 E N 0.908 121.090 120.200 -0.030 0.000 2.070 52 E HA -0.213 4.141 4.350 0.007 0.000 0.197 52 E C 2.261 178.838 176.600 -0.038 0.000 1.004 52 E CA 1.659 58.040 56.400 -0.031 0.000 0.805 52 E CB -0.561 29.120 29.700 -0.031 0.000 0.744 52 E HN 0.813 nan 8.360 nan 0.000 0.451 53 A N 0.714 123.513 122.820 -0.035 0.000 1.972 53 A HA -0.229 4.095 4.320 0.007 0.000 0.219 53 A C 1.867 179.428 177.584 -0.039 0.000 1.169 53 A CA 1.720 53.736 52.037 -0.034 0.000 0.635 53 A CB -0.492 18.492 19.000 -0.027 0.000 0.810 53 A HN 0.372 nan 8.150 nan 0.000 0.446 54 E N -0.508 119.664 120.200 -0.045 0.000 2.072 54 E HA -0.162 4.192 4.350 0.007 0.000 0.191 54 E C 2.063 178.617 176.600 -0.078 0.000 0.985 54 E CA 1.377 57.742 56.400 -0.059 0.000 0.801 54 E CB -0.323 29.331 29.700 -0.076 0.000 0.750 54 E HN 0.647 nan 8.360 nan 0.000 0.452 55 M N 0.758 120.309 119.600 -0.082 0.000 2.080 55 M HA -0.211 4.273 4.480 0.007 0.000 0.260 55 M C 2.334 178.580 176.300 -0.090 0.000 1.068 55 M CA 1.380 56.623 55.300 -0.094 0.000 1.109 55 M CB -0.173 32.396 32.600 -0.051 0.000 1.342 55 M HN -0.123 nan 8.290 nan 0.000 0.405 56 K N 0.590 120.949 120.400 -0.067 0.000 2.152 56 K HA -0.055 4.269 4.320 0.007 0.000 0.206 56 K C 1.393 177.963 176.600 -0.050 0.000 1.048 56 K CA 1.439 57.689 56.287 -0.061 0.000 0.933 56 K CB -0.211 32.259 32.500 -0.050 0.000 0.721 56 K HN 0.330 nan 8.250 nan 0.000 0.447 57 A N -0.423 122.371 122.820 -0.043 0.000 2.327 57 A HA 0.144 4.468 4.320 0.007 0.000 0.228 57 A C 0.268 177.844 177.584 -0.013 0.000 1.275 57 A CA 0.058 52.080 52.037 -0.024 0.000 0.875 57 A CB -0.080 18.910 19.000 -0.016 0.000 0.925 57 A HN 0.134 nan 8.150 nan 0.000 0.493 58 S N -0.067 115.617 115.700 -0.027 0.000 2.566 58 S HA 0.346 4.820 4.470 0.007 0.000 0.324 58 S C 0.511 175.109 174.600 -0.004 0.000 1.081 58 S CA -0.552 57.647 58.200 -0.002 0.000 1.105 58 S CB 0.553 63.745 63.200 -0.013 0.000 0.981 58 S HN 0.328 nan 8.310 nan 0.000 0.464 59 E N 3.273 123.489 120.200 0.027 0.000 2.268 59 E HA -0.079 4.275 4.350 0.007 0.000 0.195 59 E C 0.809 177.447 176.600 0.064 0.000 0.995 59 E CA 0.830 57.248 56.400 0.031 0.000 0.836 59 E CB -0.010 29.711 29.700 0.036 0.000 0.763 59 E HN 0.689 nan 8.360 nan 0.000 0.491 60 D N 0.751 121.221 120.400 0.118 0.000 2.117 60 D HA -0.115 4.529 4.640 0.007 0.000 0.198 60 D C 2.098 178.519 176.300 0.202 0.000 0.982 60 D CA 0.417 54.556 54.000 0.233 0.000 0.828 60 D CB -0.236 40.774 40.800 0.349 0.000 0.967 60 D HN 0.147 nan 8.370 nan 0.000 0.464 61 L N 0.688 121.867 121.223 -0.073 0.000 2.017 61 L HA -0.171 4.173 4.340 0.007 0.000 0.208 61 L C 2.243 179.006 176.870 -0.177 0.000 1.073 61 L CA 1.475 56.018 54.840 -0.496 0.000 0.745 61 L CB -0.057 41.625 42.059 -0.629 0.000 0.894 61 L HN -0.096 nan 8.230 nan 0.000 0.432 62 K N -0.350 119.998 120.400 -0.087 0.000 2.097 62 K HA -0.222 4.102 4.320 0.007 0.000 0.206 62 K C 1.936 178.539 176.600 0.006 0.000 1.049 62 K CA 1.753 58.012 56.287 -0.046 0.000 0.933 62 K CB -0.008 32.472 32.500 -0.033 0.000 0.717 62 K HN 0.465 nan 8.250 nan 0.000 0.442 63 E N -0.964 119.271 120.200 0.059 0.000 2.106 63 E HA -0.211 4.143 4.350 0.007 0.000 0.192 63 E C 1.908 178.584 176.600 0.127 0.000 0.984 63 E CA 1.044 57.499 56.400 0.092 0.000 0.806 63 E CB -0.084 29.689 29.700 0.122 0.000 0.750 63 E HN 0.387 nan 8.360 nan 0.000 0.458 64 H N 0.048 119.185 119.070 0.111 0.000 2.353 64 H HA -0.060 4.500 4.556 0.006 0.000 0.300 64 H C 2.054 177.429 175.328 0.078 0.000 1.090 64 H CA 1.909 58.054 56.048 0.161 0.000 1.327 64 H CB -0.452 29.484 29.762 0.290 0.000 1.383 64 H HN 0.184 nan 8.280 nan 0.000 0.508 65 G N -1.254 107.545 108.800 -0.001 0.000 2.442 65 G HA2 -0.284 3.680 3.960 0.007 0.000 0.219 65 G HA3 -0.284 3.680 3.960 0.007 0.000 0.219 65 G C 1.720 176.588 174.900 -0.053 0.000 1.141 65 G CA 1.376 46.440 45.100 -0.060 0.000 0.763 65 G HN 0.465 nan 8.290 nan 0.000 0.554 66 T N 0.802 115.339 114.554 -0.028 0.000 2.737 66 T HA -0.100 4.254 4.350 0.007 0.000 0.265 66 T C 2.556 177.247 174.700 -0.016 0.000 1.038 66 T CA 1.165 63.261 62.100 -0.007 0.000 1.144 66 T CB -0.356 68.519 68.868 0.012 0.000 0.866 66 T HN 0.060 nan 8.240 nan 0.000 0.434 67 V N 1.451 121.335 119.914 -0.050 0.000 2.252 67 V HA -0.203 3.921 4.120 0.007 0.000 0.249 67 V C 2.678 178.731 176.094 -0.069 0.000 1.056 67 V CA 1.610 63.874 62.300 -0.060 0.000 1.022 67 V CB -0.890 30.877 31.823 -0.093 0.000 0.641 67 V HN 0.307 nan 8.190 nan 0.000 0.445 68 V N -0.368 119.459 119.914 -0.146 0.000 2.233 68 V HA -0.287 3.837 4.120 0.007 0.000 0.247 68 V C 2.288 178.392 176.094 0.016 0.000 1.050 68 V CA 2.315 64.582 62.300 -0.054 0.000 1.010 68 V CB -0.566 31.228 31.823 -0.047 0.000 0.637 68 V HN 0.442 nan 8.190 nan 0.000 0.444 69 L N -0.286 120.967 121.223 0.050 0.000 2.141 69 L HA -0.157 4.187 4.340 0.007 0.000 0.209 69 L C 2.723 179.722 176.870 0.216 0.000 1.094 69 L CA 1.988 56.935 54.840 0.177 0.000 0.763 69 L CB -0.821 41.327 42.059 0.148 0.000 0.908 69 L HN 0.483 nan 8.230 nan 0.000 0.437 70 T N -0.427 114.199 114.554 0.120 0.000 2.821 70 T HA -0.125 4.229 4.350 0.007 0.000 0.267 70 T C 1.908 176.646 174.700 0.063 0.000 1.046 70 T CA 1.335 63.504 62.100 0.115 0.000 1.139 70 T CB 0.080 68.992 68.868 0.072 0.000 0.871 70 T HN 0.390 nan 8.240 nan 0.000 0.454 71 A N 1.332 124.172 122.820 0.032 0.000 1.858 71 A HA 0.047 4.371 4.320 0.007 0.000 0.216 71 A C 2.277 179.826 177.584 -0.060 0.000 1.190 71 A CA 1.768 53.808 52.037 0.006 0.000 0.617 71 A CB -1.087 17.930 19.000 0.028 0.000 0.827 71 A HN 0.539 nan 8.150 nan 0.000 0.443 72 L N 0.197 121.359 121.223 -0.102 0.000 2.042 72 L HA -0.050 4.294 4.340 0.007 0.000 0.210 72 L C 2.424 179.020 176.870 -0.456 0.000 1.076 72 L CA 2.370 57.037 54.840 -0.289 0.000 0.749 72 L CB -1.090 40.780 42.059 -0.315 0.000 0.893 72 L HN 0.324 nan 8.230 nan 0.000 0.432 73 G N -1.048 107.509 108.800 -0.405 0.000 2.446 73 G HA2 -0.267 3.697 3.960 0.007 0.000 0.217 73 G HA3 -0.267 3.697 3.960 0.007 0.000 0.217 73 G C 1.540 176.209 174.900 -0.384 0.000 1.168 73 G CA 0.677 45.396 45.100 -0.635 0.000 0.771 73 G HN 0.607 nan 8.290 nan 0.000 0.551 74 G N 0.910 109.607 108.800 -0.172 0.000 2.440 74 G HA2 -0.188 3.776 3.960 0.007 0.000 0.218 74 G HA3 -0.188 3.776 3.960 0.007 0.000 0.218 74 G C 1.792 176.613 174.900 -0.132 0.000 1.154 74 G CA 0.895 45.929 45.100 -0.110 0.000 0.767 74 G HN 0.456 nan 8.290 nan 0.000 0.552 75 I N 0.270 120.753 120.570 -0.145 0.000 2.252 75 I HA -0.084 4.090 4.170 0.007 0.000 0.245 75 I C 2.677 178.716 176.117 -0.130 0.000 1.102 75 I CA 0.558 61.806 61.300 -0.087 0.000 1.385 75 I CB -0.148 37.818 38.000 -0.057 0.000 1.064 75 I HN 0.118 nan 8.210 nan 0.000 0.414 76 L N 0.398 121.461 121.223 -0.267 0.000 2.083 76 L HA -0.212 4.132 4.340 0.007 0.000 0.209 76 L C 2.270 178.956 176.870 -0.307 0.000 1.083 76 L CA 1.432 56.119 54.840 -0.256 0.000 0.752 76 L CB -0.532 41.257 42.059 -0.451 0.000 0.899 76 L HN 0.185 nan 8.230 nan 0.000 0.433 77 K N -0.258 119.971 120.400 -0.284 0.000 2.442 77 K HA -0.089 4.235 4.320 0.007 0.000 0.198 77 K C 1.617 178.058 176.600 -0.265 0.000 1.042 77 K CA 0.481 56.627 56.287 -0.234 0.000 0.958 77 K CB 0.130 32.539 32.500 -0.152 0.000 0.766 77 K HN 0.110 nan 8.250 nan 0.000 0.474 78 K N 0.785 121.022 120.400 -0.272 0.000 2.459 78 K HA 0.029 4.353 4.320 0.007 0.000 0.193 78 K C -0.073 176.208 176.600 -0.530 0.000 1.030 78 K CA 0.287 56.419 56.287 -0.258 0.000 1.026 78 K CB 0.224 32.657 32.500 -0.111 0.000 0.809 78 K HN 0.070 nan 8.250 nan 0.000 0.504 79 K N 0.155 119.984 120.400 -0.952 0.000 3.148 79 K HA -0.244 4.080 4.320 0.007 0.000 0.267 79 K C 0.672 176.443 176.600 -1.383 0.000 0.996 79 K CA 0.356 55.461 56.287 -1.971 0.000 0.737 79 K CB -1.989 29.602 32.500 -1.515 0.000 1.308 79 K HN 0.527 nan 8.250 nan 0.000 0.470 80 G N 0.212 108.519 108.800 -0.823 0.000 2.253 80 G HA2 -0.304 3.660 3.960 0.007 0.000 0.251 80 G HA3 -0.304 3.660 3.960 0.007 0.000 0.251 80 G C -0.032 174.379 174.900 -0.815 0.000 0.998 80 G CA 0.406 45.156 45.100 -0.583 0.000 0.621 80 G HN 0.578 nan 8.290 nan 0.000 0.524 81 H N 1.460 120.300 119.070 -0.384 0.000 2.799 81 H HA 0.286 4.846 4.556 0.007 0.000 0.225 81 H C 1.240 176.471 175.328 -0.161 0.000 1.904 81 H CA 0.737 56.634 56.048 -0.250 0.000 1.344 81 H CB -1.002 28.657 29.762 -0.171 0.000 1.744 81 H HN 0.861 nan 8.280 nan 0.000 0.542 82 H N 0.106 119.188 119.070 0.021 0.000 2.567 82 H HA 0.085 4.645 4.556 0.006 0.000 0.267 82 H C 0.799 176.138 175.328 0.019 0.000 1.148 82 H CA -0.263 55.790 56.048 0.009 0.000 1.031 82 H CB 0.681 30.443 29.762 0.000 0.000 1.691 82 H HN 0.228 nan 8.280 nan 0.000 0.588 83 E N 1.859 122.192 120.200 0.222 0.000 2.070 83 E HA -0.206 4.148 4.350 0.007 0.000 0.197 83 E C 2.001 178.658 176.600 0.094 0.000 1.004 83 E CA 1.360 57.854 56.400 0.156 0.000 0.805 83 E CB -0.602 29.154 29.700 0.092 0.000 0.744 83 E HN 0.505 nan 8.360 nan 0.000 0.451 84 A N 1.194 124.059 122.820 0.074 0.000 1.972 84 A HA -0.170 4.154 4.320 0.007 0.000 0.219 84 A C 1.931 179.542 177.584 0.045 0.000 1.169 84 A CA 1.713 53.778 52.037 0.048 0.000 0.635 84 A CB -0.309 18.712 19.000 0.035 0.000 0.810 84 A HN 0.212 nan 8.150 nan 0.000 0.446 85 E N -0.615 119.619 120.200 0.057 0.000 2.122 85 E HA 0.053 4.407 4.350 0.007 0.000 0.190 85 E C 1.857 178.469 176.600 0.020 0.000 0.977 85 E CA 0.593 57.018 56.400 0.041 0.000 0.820 85 E CB -0.318 29.409 29.700 0.044 0.000 0.770 85 E HN 0.556 nan 8.360 nan 0.000 0.462 86 L N 0.341 121.563 121.223 -0.003 0.000 2.131 86 L HA -0.089 4.255 4.340 0.007 0.000 0.206 86 L C 2.016 178.865 176.870 -0.035 0.000 1.087 86 L CA 1.107 55.902 54.840 -0.075 0.000 0.767 86 L CB 0.027 41.966 42.059 -0.200 0.000 0.917 86 L HN -0.028 nan 8.230 nan 0.000 0.441 87 K N 0.471 120.873 120.400 0.002 0.000 2.001 87 K HA -0.163 4.161 4.320 0.007 0.000 0.214 87 K C -0.678 175.933 176.600 0.018 0.000 1.050 87 K CA 2.294 58.588 56.287 0.012 0.000 0.934 87 K CB -1.449 31.063 32.500 0.021 0.000 0.718 87 K HN 0.269 nan 8.250 nan 0.000 0.443 88 P HA -0.193 nan 4.420 nan 0.000 0.216 88 P C 1.254 178.594 177.300 0.067 0.000 1.153 88 P CA 1.172 64.295 63.100 0.039 0.000 0.858 88 P CB 0.036 31.763 31.700 0.045 0.000 0.789 89 L N -0.033 121.228 121.223 0.062 0.000 2.046 89 L HA -0.089 4.255 4.340 0.007 0.000 0.208 89 L C 2.876 179.805 176.870 0.097 0.000 1.077 89 L CA 1.818 56.705 54.840 0.078 0.000 0.747 89 L CB -2.186 39.861 42.059 -0.019 0.000 0.896 89 L HN -0.035 nan 8.230 nan 0.000 0.432 90 A N -1.230 121.617 122.820 0.046 0.000 1.883 90 A HA -0.271 4.053 4.320 0.007 0.000 0.217 90 A C 2.247 179.894 177.584 0.106 0.000 1.186 90 A CA 1.682 53.798 52.037 0.131 0.000 0.624 90 A CB -0.494 18.560 19.000 0.090 0.000 0.822 90 A HN 0.409 nan 8.150 nan 0.000 0.444 91 Q N 0.300 120.118 119.800 0.031 0.000 2.061 91 Q HA -0.150 4.194 4.340 0.007 0.000 0.204 91 Q C 2.547 178.486 176.000 -0.103 0.000 0.984 91 Q CA 2.388 58.159 55.803 -0.053 0.000 0.846 91 Q CB -0.418 28.299 28.738 -0.035 0.000 0.902 91 Q HN 0.863 nan 8.270 nan 0.000 0.421 92 S N -0.793 114.904 115.700 -0.005 0.000 2.368 92 S HA -0.184 4.290 4.470 0.007 0.000 0.224 92 S C 1.587 176.068 174.600 -0.198 0.000 1.029 92 S CA 1.306 59.439 58.200 -0.112 0.000 0.988 92 S CB -0.489 62.730 63.200 0.032 0.000 0.838 92 S HN 0.421 nan 8.310 nan 0.000 0.462 93 H N 1.742 120.793 119.070 -0.031 0.000 2.428 93 H HA 0.397 4.957 4.556 0.006 0.000 0.296 93 H C 2.385 177.534 175.328 -0.299 0.000 1.062 93 H CA 1.104 57.192 56.048 0.066 0.000 1.350 93 H CB -0.513 29.397 29.762 0.247 0.000 1.403 93 H HN 0.595 nan 8.280 nan 0.000 0.533 94 A N -0.174 122.335 122.820 -0.518 0.000 1.878 94 A HA -0.090 4.234 4.320 0.007 0.000 0.213 94 A C 2.419 179.318 177.584 -1.142 0.000 1.192 94 A CA 1.649 52.862 52.037 -1.373 0.000 0.619 94 A CB -0.715 17.471 19.000 -1.357 0.000 0.837 94 A HN 0.521 nan 8.150 nan 0.000 0.446 95 T N -3.375 110.802 114.554 -0.629 0.000 3.035 95 T HA 0.112 4.466 4.350 0.007 0.000 0.259 95 T C 1.755 176.241 174.700 -0.357 0.000 1.078 95 T CA 1.360 63.204 62.100 -0.426 0.000 1.132 95 T CB 0.092 68.796 68.868 -0.275 0.000 0.900 95 T HN 0.368 nan 8.240 nan 0.000 0.480 96 K N -0.422 119.716 120.400 -0.437 0.000 2.216 96 K HA 0.081 4.405 4.320 0.007 0.000 0.207 96 K C 2.206 178.550 176.600 -0.426 0.000 1.041 96 K CA 0.269 56.281 56.287 -0.459 0.000 0.966 96 K CB 0.137 32.252 32.500 -0.641 0.000 0.955 96 K HN 0.361 nan 8.250 nan 0.000 0.468 97 H N 1.463 120.386 119.070 -0.245 0.000 2.512 97 H HA 0.109 4.669 4.556 0.006 0.000 0.279 97 H C -0.053 175.178 175.328 -0.160 0.000 0.999 97 H CA 0.542 56.447 56.048 -0.238 0.000 1.283 97 H CB 0.274 29.819 29.762 -0.363 0.000 1.421 97 H HN 0.085 nan 8.280 nan 0.000 0.554 98 K N 0.779 121.089 120.400 -0.151 0.000 3.653 98 K HA -0.137 4.187 4.320 0.007 0.000 0.275 98 K C -0.694 176.042 176.600 0.228 0.000 0.962 98 K CA 0.261 56.536 56.287 -0.019 0.000 0.773 98 K CB -1.625 30.929 32.500 0.090 0.000 1.463 98 K HN 0.243 nan 8.250 nan 0.000 0.450 99 I N 1.976 122.675 120.570 0.216 0.000 2.306 99 I HA 0.198 4.372 4.170 0.007 0.000 0.288 99 I C -1.793 174.577 176.117 0.421 0.000 1.036 99 I CA -2.877 58.596 61.300 0.288 0.000 1.221 99 I CB 0.502 38.735 38.000 0.387 0.000 1.385 99 I HN -0.039 nan 8.210 nan 0.000 0.472 100 P HA 0.119 nan 4.420 nan 0.000 0.269 100 P C 1.282 178.610 177.300 0.045 0.000 1.215 100 P CA -0.202 62.876 63.100 -0.036 0.000 0.780 100 P CB 1.270 32.703 31.700 -0.445 0.000 0.898 101 I N 2.038 122.656 120.570 0.079 0.000 2.423 101 I HA -0.248 3.926 4.170 0.007 0.000 0.254 101 I C 2.124 178.152 176.117 -0.148 0.000 1.151 101 I CA 1.741 62.981 61.300 -0.101 0.000 1.421 101 I CB -0.267 37.624 38.000 -0.181 0.000 1.079 101 I HN 0.302 nan 8.210 nan 0.000 0.431 102 K N -0.115 120.156 120.400 -0.215 0.000 2.103 102 K HA -0.220 4.104 4.320 0.007 0.000 0.207 102 K C 2.053 178.354 176.600 -0.499 0.000 1.048 102 K CA 1.799 57.859 56.287 -0.380 0.000 0.930 102 K CB -0.402 31.858 32.500 -0.399 0.000 0.716 102 K HN 0.524 nan 8.250 nan 0.000 0.444 103 Y N 0.195 120.266 120.300 -0.382 0.000 2.352 103 Y HA -0.164 4.389 4.550 0.005 0.000 0.292 103 Y C 1.933 177.816 175.900 -0.028 0.000 1.136 103 Y CA 0.086 58.076 58.100 -0.183 0.000 1.227 103 Y CB 0.049 38.579 38.460 0.116 0.000 0.991 103 Y HN 0.046 nan 8.280 nan 0.000 0.545 104 L N 0.081 121.379 121.223 0.125 0.000 2.109 104 L HA -0.183 4.161 4.340 0.007 0.000 0.207 104 L C 2.481 179.412 176.870 0.101 0.000 1.086 104 L CA 1.174 56.096 54.840 0.137 0.000 0.760 104 L CB -0.423 41.669 42.059 0.055 0.000 0.910 104 L HN 0.295 nan 8.230 nan 0.000 0.437 105 E N 0.740 120.932 120.200 -0.013 0.000 2.051 105 E HA -0.218 4.136 4.350 0.007 0.000 0.192 105 E C 2.280 178.963 176.600 0.138 0.000 0.991 105 E CA 1.322 57.732 56.400 0.016 0.000 0.799 105 E CB -0.159 29.501 29.700 -0.066 0.000 0.748 105 E HN 0.436 nan 8.360 nan 0.000 0.449 106 F N 0.633 120.595 119.950 0.019 0.000 2.091 106 F HA -0.218 4.311 4.527 0.004 0.000 0.299 106 F C 2.611 178.422 175.800 0.020 0.000 1.103 106 F CA 0.500 58.455 58.000 -0.075 0.000 1.228 106 F CB -0.180 38.617 39.000 -0.339 0.000 0.984 106 F HN 0.128 nan 8.300 nan 0.000 0.477 107 I N -0.484 120.234 120.570 0.246 0.000 2.394 107 I HA -0.272 3.902 4.170 0.007 0.000 0.251 107 I C 2.318 178.521 176.117 0.143 0.000 1.136 107 I CA 1.050 62.451 61.300 0.170 0.000 1.425 107 I CB -0.136 37.967 38.000 0.172 0.000 1.079 107 I HN 0.019 nan 8.210 nan 0.000 0.425 108 S N 0.516 116.308 115.700 0.153 0.000 2.368 108 S HA -0.198 4.276 4.470 0.007 0.000 0.225 108 S C 1.568 176.256 174.600 0.147 0.000 1.030 108 S CA 1.516 59.795 58.200 0.131 0.000 0.999 108 S CB -0.332 62.950 63.200 0.137 0.000 0.844 108 S HN 0.502 nan 8.310 nan 0.000 0.459 109 D N 1.591 122.093 120.400 0.171 0.000 2.144 109 D HA 0.044 4.688 4.640 0.007 0.000 0.200 109 D C 2.131 178.544 176.300 0.188 0.000 0.978 109 D CA 1.068 55.178 54.000 0.185 0.000 0.833 109 D CB -0.424 40.494 40.800 0.197 0.000 0.961 109 D HN 0.368 nan 8.370 nan 0.000 0.470 110 A N 0.808 123.724 122.820 0.160 0.000 1.908 110 A HA -0.159 4.165 4.320 0.007 0.000 0.218 110 A C 2.366 180.040 177.584 0.149 0.000 1.181 110 A CA 0.938 53.053 52.037 0.131 0.000 0.627 110 A CB -0.726 18.320 19.000 0.076 0.000 0.818 110 A HN 0.191 nan 8.150 nan 0.000 0.445 111 I N 0.003 120.647 120.570 0.124 0.000 2.179 111 I HA -0.246 3.928 4.170 0.007 0.000 0.242 111 I C 2.181 178.365 176.117 0.111 0.000 1.088 111 I CA 0.976 62.335 61.300 0.099 0.000 1.357 111 I CB -0.255 37.795 38.000 0.084 0.000 1.051 111 I HN 0.261 nan 8.210 nan 0.000 0.409 112 I N 0.201 120.880 120.570 0.182 0.000 2.226 112 I HA -0.323 3.851 4.170 0.007 0.000 0.245 112 I C 2.580 178.888 176.117 0.320 0.000 1.100 112 I CA 1.866 63.332 61.300 0.277 0.000 1.374 112 I CB -1.615 36.580 38.000 0.325 0.000 1.057 112 I HN 0.363 nan 8.210 nan 0.000 0.413 113 H N 1.089 120.279 119.070 0.200 0.000 2.290 113 H HA -0.118 4.442 4.556 0.006 0.000 0.298 113 H C 2.192 177.604 175.328 0.141 0.000 1.087 113 H CA 2.155 58.313 56.048 0.183 0.000 1.291 113 H CB -0.038 29.790 29.762 0.110 0.000 1.369 113 H HN 0.026 nan 8.280 nan 0.000 0.492 114 V N 0.696 120.711 119.914 0.170 0.000 2.407 114 V HA -0.234 3.890 4.120 0.007 0.000 0.248 114 V C 2.652 178.742 176.094 -0.008 0.000 1.055 114 V CA 1.689 64.027 62.300 0.062 0.000 1.049 114 V CB -0.603 31.264 31.823 0.073 0.000 0.662 114 V HN 0.416 nan 8.190 nan 0.000 0.455 115 L N -0.981 120.205 121.223 -0.062 0.000 2.046 115 L HA -0.167 4.177 4.340 0.007 0.000 0.208 115 L C 2.660 179.479 176.870 -0.086 0.000 1.077 115 L CA 1.467 56.174 54.840 -0.221 0.000 0.747 115 L CB -0.782 40.730 42.059 -0.912 0.000 0.896 115 L HN 0.408 nan 8.230 nan 0.000 0.432 116 H N -1.566 117.562 119.070 0.097 0.000 2.428 116 H HA -0.084 4.476 4.556 0.008 0.000 0.296 116 H C 2.553 177.851 175.328 -0.050 0.000 1.062 116 H CA 1.487 57.611 56.048 0.126 0.000 1.350 116 H CB 0.190 30.015 29.762 0.107 0.000 1.403 116 H HN 0.242 nan 8.280 nan 0.000 0.533 117 S N 0.323 115.989 115.700 -0.056 0.000 2.387 117 S HA -0.060 4.414 4.470 0.007 0.000 0.226 117 S C 1.896 176.410 174.600 -0.143 0.000 1.026 117 S CA 0.879 58.999 58.200 -0.134 0.000 0.972 117 S CB 0.207 63.293 63.200 -0.190 0.000 0.814 117 S HN 0.330 nan 8.310 nan 0.000 0.477 118 K N -0.486 119.781 120.400 -0.221 0.000 2.314 118 K HA 0.108 4.432 4.320 0.007 0.000 0.198 118 K C 0.032 176.236 176.600 -0.661 0.000 1.045 118 K CA 0.501 56.505 56.287 -0.472 0.000 0.988 118 K CB 0.132 32.245 32.500 -0.645 0.000 0.783 118 K HN 0.486 nan 8.250 nan 0.000 0.484 119 H N 0.618 119.673 119.070 -0.026 0.000 2.439 119 H HA 0.210 4.770 4.556 0.006 0.000 0.230 119 H C -2.664 172.697 175.328 0.056 0.000 1.420 119 H CA -2.165 53.884 56.048 0.001 0.000 1.305 119 H CB 0.393 30.140 29.762 -0.025 0.000 1.667 119 H HN 0.009 nan 8.280 nan 0.000 0.515 120 P HA 0.053 nan 4.420 nan 0.000 0.267 120 P C 1.289 178.664 177.300 0.124 0.000 1.209 120 P CA 1.123 64.299 63.100 0.127 0.000 0.763 120 P CB 0.856 32.589 31.700 0.055 0.000 0.816 121 G N 3.403 112.296 108.800 0.154 0.000 2.225 121 G HA2 -0.231 3.733 3.960 0.007 0.000 0.254 121 G HA3 -0.231 3.733 3.960 0.007 0.000 0.254 121 G C 0.652 175.624 174.900 0.120 0.000 0.988 121 G CA 0.143 45.309 45.100 0.111 0.000 0.625 121 G HN 0.472 nan 8.290 nan 0.000 0.527 122 D N -0.855 119.640 120.400 0.158 0.000 2.379 122 D HA 0.234 4.878 4.640 0.007 0.000 0.208 122 D C 0.208 176.620 176.300 0.186 0.000 1.065 122 D CA -0.119 53.964 54.000 0.139 0.000 0.848 122 D CB 0.184 41.060 40.800 0.126 0.000 0.949 122 D HN 0.284 nan 8.370 nan 0.000 0.509 123 F N 2.147 122.102 119.950 0.009 0.000 2.291 123 F HA 0.513 5.044 4.527 0.008 0.000 0.368 123 F C 0.711 176.513 175.800 0.003 0.000 1.085 123 F CA -1.421 56.527 58.000 -0.086 0.000 1.165 123 F CB 0.170 38.984 39.000 -0.310 0.000 1.429 123 F HN -0.226 nan 8.300 nan 0.000 0.503 124 G N 2.740 111.550 108.800 0.016 0.000 2.614 124 G HA2 0.333 4.297 3.960 0.007 0.000 0.239 124 G HA3 0.333 4.297 3.960 0.007 0.000 0.239 124 G C 0.869 175.641 174.900 -0.212 0.000 1.240 124 G CA -0.055 45.005 45.100 -0.066 0.000 0.842 124 G HN 0.915 nan 8.290 nan 0.000 0.584 125 A N 0.686 123.428 122.820 -0.131 0.000 1.940 125 A HA -0.128 4.196 4.320 0.007 0.000 0.219 125 A C 2.082 179.585 177.584 -0.134 0.000 1.176 125 A CA 2.324 54.279 52.037 -0.137 0.000 0.631 125 A CB -0.408 18.546 19.000 -0.077 0.000 0.814 125 A HN 0.734 nan 8.150 nan 0.000 0.446 126 D N 0.265 120.609 120.400 -0.093 0.000 2.103 126 D HA 0.021 4.665 4.640 0.007 0.000 0.199 126 D C 1.919 178.180 176.300 -0.065 0.000 0.978 126 D CA 1.483 55.444 54.000 -0.065 0.000 0.829 126 D CB -0.990 39.789 40.800 -0.036 0.000 0.981 126 D HN 0.357 nan 8.370 nan 0.000 0.464 127 A N 0.600 123.386 122.820 -0.056 0.000 1.908 127 A HA -0.289 4.035 4.320 0.007 0.000 0.218 127 A C 2.320 179.904 177.584 0.000 0.000 1.181 127 A CA 2.242 54.300 52.037 0.036 0.000 0.627 127 A CB -1.070 18.046 19.000 0.194 0.000 0.818 127 A HN 0.390 nan 8.150 nan 0.000 0.445 128 Q N -0.714 118.850 119.800 -0.394 0.000 2.096 128 Q HA -0.125 4.219 4.340 0.007 0.000 0.204 128 Q C 2.071 178.015 176.000 -0.092 0.000 0.982 128 Q CA 1.792 57.331 55.803 -0.440 0.000 0.850 128 Q CB -0.572 27.835 28.738 -0.552 0.000 0.901 128 Q HN 0.590 nan 8.270 nan 0.000 0.422 129 G N 0.260 109.002 108.800 -0.096 0.000 2.459 129 G HA2 -0.288 3.677 3.960 0.007 0.000 0.217 129 G HA3 -0.288 3.677 3.960 0.007 0.000 0.217 129 G C 1.449 176.316 174.900 -0.054 0.000 1.183 129 G CA 1.016 46.079 45.100 -0.060 0.000 0.776 129 G HN 0.516 nan 8.290 nan 0.000 0.552 130 A N 0.092 122.880 122.820 -0.054 0.000 1.877 130 A HA 0.023 4.347 4.320 0.007 0.000 0.216 130 A C 2.350 179.895 177.584 -0.066 0.000 1.186 130 A CA 2.303 54.285 52.037 -0.092 0.000 0.620 130 A CB -0.395 18.562 19.000 -0.072 0.000 0.822 130 A HN 0.385 nan 8.150 nan 0.000 0.443 131 M N 0.107 119.735 119.600 0.047 0.000 2.117 131 M HA -0.101 4.383 4.480 0.007 0.000 0.262 131 M C 2.002 178.340 176.300 0.063 0.000 1.065 131 M CA 2.438 57.796 55.300 0.098 0.000 1.114 131 M CB -0.996 31.752 32.600 0.247 0.000 1.361 131 M HN 0.387 nan 8.290 nan 0.000 0.408 132 T N 0.556 115.148 114.554 0.064 0.000 2.684 132 T HA -0.172 4.182 4.350 0.007 0.000 0.267 132 T C 1.803 176.510 174.700 0.011 0.000 1.036 132 T CA 1.785 63.916 62.100 0.052 0.000 1.148 132 T CB -0.242 68.653 68.868 0.046 0.000 0.863 132 T HN 0.443 nan 8.240 nan 0.000 0.436 133 K N 1.131 121.506 120.400 -0.043 0.000 2.032 133 K HA -0.033 4.292 4.320 0.007 0.000 0.209 133 K C 2.716 179.263 176.600 -0.089 0.000 1.048 133 K CA 1.304 57.539 56.287 -0.086 0.000 0.927 133 K CB -0.358 32.045 32.500 -0.162 0.000 0.712 133 K HN 0.303 nan 8.250 nan 0.000 0.441 134 A N 1.473 124.214 122.820 -0.132 0.000 1.902 134 A HA -0.138 4.186 4.320 0.007 0.000 0.217 134 A C 2.136 179.765 177.584 0.076 0.000 1.181 134 A CA 1.311 53.302 52.037 -0.077 0.000 0.623 134 A CB -0.627 18.328 19.000 -0.075 0.000 0.818 134 A HN 0.166 nan 8.150 nan 0.000 0.443 135 L N -0.888 120.371 121.223 0.060 0.000 2.156 135 L HA -0.165 4.179 4.340 0.007 0.000 0.208 135 L C 2.531 179.511 176.870 0.183 0.000 1.095 135 L CA 1.371 56.278 54.840 0.113 0.000 0.770 135 L CB -0.583 41.518 42.059 0.070 0.000 0.914 135 L HN 0.477 nan 8.230 nan 0.000 0.439 136 E N 0.230 120.492 120.200 0.105 0.000 2.072 136 E HA -0.233 4.121 4.350 0.007 0.000 0.191 136 E C 2.282 178.933 176.600 0.084 0.000 0.985 136 E CA 0.885 57.332 56.400 0.078 0.000 0.801 136 E CB -0.087 29.635 29.700 0.037 0.000 0.750 136 E HN 0.394 nan 8.360 nan 0.000 0.452 137 L N 0.652 121.939 121.223 0.107 0.000 1.989 137 L HA -0.209 4.135 4.340 0.007 0.000 0.211 137 L C 2.428 179.407 176.870 0.182 0.000 1.071 137 L CA 1.550 56.476 54.840 0.143 0.000 0.749 137 L CB -0.319 41.851 42.059 0.185 0.000 0.890 137 L HN 0.162 nan 8.230 nan 0.000 0.431 138 F N 0.875 120.863 119.950 0.062 0.000 2.043 138 F HA -0.342 4.188 4.527 0.006 0.000 0.297 138 F C 2.791 178.542 175.800 -0.080 0.000 1.121 138 F CA 2.301 60.275 58.000 -0.044 0.000 1.199 138 F CB -0.411 38.553 39.000 -0.061 0.000 0.968 138 F HN -0.024 nan 8.300 nan 0.000 0.478 139 R N 0.209 120.643 120.500 -0.111 0.000 2.083 139 R HA -0.248 4.096 4.340 0.007 0.000 0.237 139 R C 2.188 178.359 176.300 -0.215 0.000 1.137 139 R CA 2.015 57.988 56.100 -0.211 0.000 0.951 139 R CB -0.659 29.638 30.300 -0.006 0.000 0.851 139 R HN 0.458 nan 8.270 nan 0.000 0.434 140 N N 0.157 118.797 118.700 -0.100 0.000 2.142 140 N HA -0.149 4.595 4.740 0.007 0.000 0.186 140 N C 1.105 176.563 175.510 -0.088 0.000 1.023 140 N CA 1.784 54.790 53.050 -0.072 0.000 0.852 140 N CB -0.050 38.428 38.487 -0.016 0.000 0.998 140 N HN 0.183 nan 8.380 nan 0.000 0.424 141 D N -0.134 120.218 120.400 -0.079 0.000 2.178 141 D HA -0.063 4.581 4.640 0.007 0.000 0.202 141 D C 1.834 178.043 176.300 -0.153 0.000 0.974 141 D CA 0.662 54.626 54.000 -0.060 0.000 0.841 141 D CB -0.071 40.764 40.800 0.058 0.000 0.953 141 D HN 0.437 nan 8.370 nan 0.000 0.478 142 I N 0.929 121.310 120.570 -0.316 0.000 2.286 142 I HA -0.186 3.988 4.170 0.007 0.000 0.245 142 I C 2.464 178.387 176.117 -0.324 0.000 1.104 142 I CA 0.742 61.817 61.300 -0.373 0.000 1.397 142 I CB -0.160 37.472 38.000 -0.614 0.000 1.072 142 I HN -0.093 nan 8.210 nan 0.000 0.417 143 A N 0.970 123.605 122.820 -0.309 0.000 1.908 143 A HA -0.234 4.090 4.320 0.007 0.000 0.218 143 A C 2.564 180.128 177.584 -0.034 0.000 1.181 143 A CA 2.047 53.963 52.037 -0.202 0.000 0.627 143 A CB -0.937 17.975 19.000 -0.148 0.000 0.818 143 A HN 0.429 nan 8.150 nan 0.000 0.445 144 A N -0.317 122.485 122.820 -0.030 0.000 1.908 144 A HA -0.196 4.128 4.320 0.007 0.000 0.218 144 A C 2.078 179.694 177.584 0.053 0.000 1.181 144 A CA 1.984 54.029 52.037 0.014 0.000 0.627 144 A CB -0.361 18.643 19.000 0.007 0.000 0.818 144 A HN 0.393 nan 8.150 nan 0.000 0.445 145 K N -1.066 119.373 120.400 0.065 0.000 2.103 145 K HA -0.058 4.266 4.320 0.007 0.000 0.204 145 K C 1.801 178.524 176.600 0.205 0.000 1.052 145 K CA 1.278 57.632 56.287 0.111 0.000 0.945 145 K CB -0.673 31.888 32.500 0.101 0.000 0.722 145 K HN 0.761 nan 8.250 nan 0.000 0.443 146 Y N 1.634 121.942 120.300 0.014 0.000 2.181 146 Y HA -0.250 4.304 4.550 0.007 0.000 0.288 146 Y C 2.751 178.694 175.900 0.072 0.000 1.146 146 Y CA 1.214 59.361 58.100 0.077 0.000 1.164 146 Y CB -0.009 38.524 38.460 0.123 0.000 0.982 146 Y HN 0.091 nan 8.280 nan 0.000 0.515 147 K N 0.905 121.425 120.400 0.199 0.000 2.032 147 K HA -0.289 4.035 4.320 0.007 0.000 0.209 147 K C 2.001 178.647 176.600 0.077 0.000 1.048 147 K CA 1.947 58.297 56.287 0.106 0.000 0.927 147 K CB -0.246 32.294 32.500 0.067 0.000 0.712 147 K HN 0.326 nan 8.250 nan 0.000 0.441 148 E N 0.520 120.763 120.200 0.071 0.000 2.070 148 E HA -0.208 4.146 4.350 0.007 0.000 0.197 148 E C 1.861 178.483 176.600 0.036 0.000 1.004 148 E CA 1.545 57.972 56.400 0.044 0.000 0.805 148 E CB -0.081 29.642 29.700 0.039 0.000 0.744 148 E HN 0.386 nan 8.360 nan 0.000 0.451 149 L N -0.518 120.730 121.223 0.041 0.000 2.552 149 L HA 0.109 4.453 4.340 0.007 0.000 0.227 149 L C 1.398 178.292 176.870 0.039 0.000 1.146 149 L CA 0.378 55.227 54.840 0.016 0.000 0.858 149 L CB -0.114 41.924 42.059 -0.036 0.000 0.969 149 L HN 0.418 nan 8.230 nan 0.000 0.451 150 G N 0.573 109.410 108.800 0.062 0.000 2.221 150 G HA2 -0.354 3.610 3.960 0.007 0.000 0.265 150 G HA3 -0.354 3.610 3.960 0.007 0.000 0.265 150 G C 0.127 175.078 174.900 0.085 0.000 1.041 150 G CA -0.149 44.985 45.100 0.055 0.000 0.807 150 G HN 0.356 nan 8.290 nan 0.000 0.502 151 F N 1.590 121.492 119.950 -0.079 0.000 2.515 151 F HA 0.351 4.882 4.527 0.007 0.000 0.353 151 F C 1.736 177.514 175.800 -0.037 0.000 1.213 151 F CA -0.042 57.877 58.000 -0.135 0.000 1.194 151 F CB 0.416 39.205 39.000 -0.351 0.000 1.488 151 F HN 0.273 nan 8.300 nan 0.000 0.619 152 Q N 3.244 122.907 119.800 -0.229 0.000 2.103 152 Q HA -0.182 4.162 4.340 0.007 0.000 0.213 152 Q C 0.766 176.607 176.000 -0.265 0.000 1.008 152 Q CA 1.994 57.678 55.803 -0.199 0.000 0.879 152 Q CB -0.264 28.372 28.738 -0.169 0.000 0.946 152 Q HN 0.762 nan 8.270 nan 0.000 0.413 153 G N 0.000 108.501 108.800 -0.499 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 153 G CA 0.000 44.857 45.100 -0.405 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925