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 2f6m_1_D DATA FIRST_RESID 16 DATA SEQUENCE QLFHDEVPLF DNSITSKDKE VIETLSEIYS IVITLDHVEK AYLKDSIDDT DATA SEQUENCE QYTNTVDKLL KQFKVYLNSQ NKEEINKHFQ SIEAFADTYN ITASNAITRL DATA SEQUENCE ER 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 175.967 176.000 -0.055 0.000 1.003 16 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 16 Q CB 0.000 28.706 28.738 -0.052 0.000 1.108 17 L N 0.328 121.463 121.223 -0.148 0.000 2.201 17 L HA 0.101 4.440 4.340 -0.003 0.000 0.212 17 L C 0.430 176.917 176.870 -0.639 0.000 1.105 17 L CA 1.958 56.535 54.840 -0.438 0.000 0.775 17 L CB 0.133 41.824 42.059 -0.615 0.000 0.913 17 L HN 0.200 nan 8.230 nan 0.000 0.440 18 F N -2.568 117.413 119.950 0.051 0.000 2.761 18 F HA 0.199 4.725 4.527 -0.003 0.000 0.367 18 F C 1.445 177.283 175.800 0.063 0.000 1.386 18 F CA -0.396 57.629 58.000 0.042 0.000 1.177 18 F CB -0.160 38.851 39.000 0.018 0.000 1.092 18 F HN -0.003 nan 8.300 nan 0.000 0.517 19 H N -0.099 119.025 119.070 0.090 0.000 2.343 19 H HA 0.051 4.605 4.556 -0.003 0.000 0.303 19 H C 0.397 175.761 175.328 0.060 0.000 1.068 19 H CA 1.455 57.541 56.048 0.063 0.000 1.359 19 H CB 0.369 30.146 29.762 0.025 0.000 1.402 19 H HN 0.060 nan 8.280 nan 0.000 0.515 20 D N 0.566 121.024 120.400 0.097 0.000 2.268 20 D HA 0.138 4.777 4.640 -0.003 0.000 0.249 20 D C -0.216 176.109 176.300 0.041 0.000 1.008 20 D CA -0.402 53.619 54.000 0.036 0.000 0.939 20 D CB 1.205 42.051 40.800 0.078 0.000 1.170 20 D HN 0.385 nan 8.370 nan 0.000 0.468 21 E N -0.010 120.199 120.200 0.015 0.000 2.390 21 E HA 0.287 4.635 4.350 -0.003 0.000 0.261 21 E C -0.604 176.014 176.600 0.030 0.000 1.076 21 E CA -0.373 56.038 56.400 0.018 0.000 0.905 21 E CB 1.293 30.993 29.700 -0.001 0.000 0.984 21 E HN 0.061 nan 8.360 nan 0.000 0.427 22 V N 4.459 124.391 119.914 0.029 0.000 2.448 22 V HA 0.259 4.377 4.120 -0.003 0.000 0.295 22 V C -1.733 174.363 176.094 0.003 0.000 1.025 22 V CA -1.554 60.762 62.300 0.026 0.000 0.859 22 V CB 1.203 33.051 31.823 0.042 0.000 0.988 22 V HN 0.693 nan 8.190 nan 0.000 0.431 23 P HA 0.164 nan 4.420 nan 0.000 0.272 23 P C 0.706 177.969 177.300 -0.061 0.000 1.230 23 P CA -0.475 62.619 63.100 -0.011 0.000 0.788 23 P CB 1.182 32.898 31.700 0.027 0.000 0.949 24 L N 1.177 122.312 121.223 -0.148 0.000 2.042 24 L HA 0.045 4.384 4.340 -0.003 0.000 0.210 24 L C 0.476 177.047 176.870 -0.499 0.000 1.076 24 L CA 1.607 56.222 54.840 -0.374 0.000 0.749 24 L CB -0.605 41.123 42.059 -0.551 0.000 0.893 24 L HN 0.303 nan 8.230 nan 0.000 0.432 25 F N -0.349 119.612 119.950 0.018 0.000 2.508 25 F HA 0.301 4.827 4.527 -0.002 0.000 0.325 25 F C 0.303 176.116 175.800 0.021 0.000 1.090 25 F CA -1.409 56.603 58.000 0.020 0.000 0.945 25 F CB 0.784 39.792 39.000 0.013 0.000 1.156 25 F HN -0.179 nan 8.300 nan 0.000 0.463 26 D N 2.098 122.632 120.400 0.222 0.000 2.506 26 D HA -0.106 4.533 4.640 -0.003 0.000 0.234 26 D C 1.301 177.673 176.300 0.119 0.000 1.143 26 D CA 0.261 54.340 54.000 0.133 0.000 0.871 26 D CB 0.715 41.580 40.800 0.108 0.000 1.190 26 D HN 0.574 nan 8.370 nan 0.000 0.459 27 N N 1.220 119.969 118.700 0.081 0.000 2.272 27 N HA -0.201 4.538 4.740 -0.003 0.000 0.185 27 N C 0.605 176.141 175.510 0.044 0.000 1.014 27 N CA 1.308 54.395 53.050 0.061 0.000 0.870 27 N CB -0.377 38.137 38.487 0.045 0.000 0.975 27 N HN 0.278 nan 8.380 nan 0.000 0.433 28 S N -0.550 115.175 115.700 0.042 0.000 2.588 28 S HA 0.299 4.768 4.470 -0.003 0.000 0.245 28 S C 0.451 175.066 174.600 0.025 0.000 1.021 28 S CA -0.869 57.347 58.200 0.027 0.000 1.006 28 S CB -0.611 62.603 63.200 0.025 0.000 0.830 28 S HN 0.314 nan 8.310 nan 0.000 0.468 29 I N 4.110 124.699 120.570 0.032 0.000 2.752 29 I HA 0.040 4.208 4.170 -0.003 0.000 0.289 29 I C 0.843 176.944 176.117 -0.026 0.000 1.197 29 I CA 0.313 61.622 61.300 0.015 0.000 1.432 29 I CB 0.814 38.823 38.000 0.016 0.000 1.359 29 I HN 0.467 nan 8.210 nan 0.000 0.571 30 T N 2.450 116.993 114.554 -0.020 0.000 2.868 30 T HA 0.073 4.421 4.350 -0.003 0.000 0.292 30 T C 1.126 175.789 174.700 -0.063 0.000 1.028 30 T CA -0.054 62.028 62.100 -0.030 0.000 1.059 30 T CB 1.592 70.453 68.868 -0.012 0.000 0.991 30 T HN 0.715 nan 8.240 nan 0.000 0.531 31 S N 1.071 116.735 115.700 -0.059 0.000 2.370 31 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 31 S C 1.966 176.524 174.600 -0.070 0.000 1.033 31 S CA 1.864 60.020 58.200 -0.073 0.000 1.011 31 S CB -0.697 62.471 63.200 -0.053 0.000 0.852 31 S HN 0.901 nan 8.310 nan 0.000 0.457 32 K N 0.295 120.667 120.400 -0.047 0.000 2.057 32 K HA -0.119 4.200 4.320 -0.003 0.000 0.207 32 K C 1.457 178.025 176.600 -0.054 0.000 1.049 32 K CA 1.852 58.114 56.287 -0.041 0.000 0.931 32 K CB -0.520 31.967 32.500 -0.021 0.000 0.714 32 K HN 0.209 nan 8.250 nan 0.000 0.440 33 D N 1.189 121.559 120.400 -0.049 0.000 2.144 33 D HA -0.118 4.521 4.640 -0.003 0.000 0.200 33 D C 1.831 178.080 176.300 -0.084 0.000 0.978 33 D CA 1.155 55.123 54.000 -0.053 0.000 0.833 33 D CB -0.041 40.757 40.800 -0.003 0.000 0.961 33 D HN 0.340 nan 8.370 nan 0.000 0.470 34 K N 0.711 121.033 120.400 -0.130 0.000 2.097 34 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 34 K C 1.840 178.352 176.600 -0.146 0.000 1.050 34 K CA 0.973 57.127 56.287 -0.221 0.000 0.938 34 K CB 0.155 32.433 32.500 -0.370 0.000 0.718 34 K HN 0.089 nan 8.250 nan 0.000 0.442 35 E N -0.036 120.098 120.200 -0.110 0.000 2.118 35 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 35 E C 1.937 178.492 176.600 -0.075 0.000 0.992 35 E CA 1.320 57.674 56.400 -0.077 0.000 0.804 35 E CB 0.050 29.716 29.700 -0.057 0.000 0.741 35 E HN 0.093 nan 8.360 nan 0.000 0.458 36 V N 1.601 121.461 119.914 -0.090 0.000 2.295 36 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 36 V C 2.211 178.242 176.094 -0.106 0.000 1.049 36 V CA 1.272 63.502 62.300 -0.117 0.000 1.024 36 V CB -0.354 31.354 31.823 -0.192 0.000 0.648 36 V HN 0.272 nan 8.190 nan 0.000 0.447 37 I N 0.210 120.740 120.570 -0.067 0.000 2.163 37 I HA -0.227 3.941 4.170 -0.003 0.000 0.243 37 I C 2.492 178.599 176.117 -0.016 0.000 1.085 37 I CA 1.568 62.871 61.300 0.005 0.000 1.347 37 I CB -1.491 36.599 38.000 0.149 0.000 1.044 37 I HN 0.454 nan 8.210 nan 0.000 0.408 38 E N 0.362 120.545 120.200 -0.029 0.000 2.085 38 E HA -0.185 4.164 4.350 -0.003 0.000 0.194 38 E C 2.133 178.653 176.600 -0.133 0.000 0.994 38 E CA 1.981 58.350 56.400 -0.051 0.000 0.801 38 E CB -0.209 29.464 29.700 -0.044 0.000 0.743 38 E HN 0.459 nan 8.360 nan 0.000 0.453 39 T N 1.493 115.960 114.554 -0.145 0.000 2.708 39 T HA -0.120 4.228 4.350 -0.003 0.000 0.266 39 T C 1.939 176.461 174.700 -0.296 0.000 1.037 39 T CA 0.834 62.791 62.100 -0.238 0.000 1.146 39 T CB -0.203 68.590 68.868 -0.125 0.000 0.865 39 T HN 0.087 nan 8.240 nan 0.000 0.435 40 L N 1.572 122.682 121.223 -0.188 0.000 2.083 40 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 40 L C 2.937 179.757 176.870 -0.082 0.000 1.083 40 L CA 1.448 56.192 54.840 -0.160 0.000 0.752 40 L CB -0.752 41.285 42.059 -0.038 0.000 0.899 40 L HN 0.407 nan 8.230 nan 0.000 0.433 41 S N -0.816 114.827 115.700 -0.095 0.000 2.382 41 S HA -0.166 4.302 4.470 -0.003 0.000 0.228 41 S C 1.788 176.363 174.600 -0.042 0.000 1.027 41 S CA 0.884 59.053 58.200 -0.051 0.000 0.991 41 S CB -0.217 62.951 63.200 -0.054 0.000 0.823 41 S HN 0.390 nan 8.310 nan 0.000 0.469 42 E N 1.443 121.505 120.200 -0.230 0.000 2.072 42 E HA 0.046 4.394 4.350 -0.003 0.000 0.190 42 E C 2.164 178.623 176.600 -0.235 0.000 0.982 42 E CA 0.985 57.165 56.400 -0.367 0.000 0.803 42 E CB -0.457 28.619 29.700 -1.040 0.000 0.755 42 E HN 0.608 nan 8.360 nan 0.000 0.453 43 I N 0.518 120.932 120.570 -0.259 0.000 2.163 43 I HA -0.322 3.847 4.170 -0.003 0.000 0.243 43 I C 2.540 178.728 176.117 0.119 0.000 1.085 43 I CA 1.344 62.593 61.300 -0.085 0.000 1.347 43 I CB -0.404 37.398 38.000 -0.330 0.000 1.044 43 I HN 0.073 nan 8.210 nan 0.000 0.408 44 Y N 1.026 121.368 120.300 0.069 0.000 2.114 44 Y HA -0.363 4.185 4.550 -0.003 0.000 0.282 44 Y C 2.946 178.911 175.900 0.109 0.000 1.165 44 Y CA 2.068 60.292 58.100 0.207 0.000 1.148 44 Y CB -0.405 38.142 38.460 0.146 0.000 0.972 44 Y HN 0.103 nan 8.280 nan 0.000 0.504 45 S N -0.086 115.721 115.700 0.179 0.000 2.370 45 S HA -0.205 4.263 4.470 -0.003 0.000 0.226 45 S C 1.990 176.612 174.600 0.037 0.000 1.033 45 S CA 1.823 60.078 58.200 0.091 0.000 1.011 45 S CB -0.643 62.614 63.200 0.095 0.000 0.852 45 S HN 0.539 nan 8.310 nan 0.000 0.457 46 I N 0.749 121.363 120.570 0.073 0.000 2.252 46 I HA -0.104 4.064 4.170 -0.003 0.000 0.245 46 I C 2.282 178.411 176.117 0.020 0.000 1.102 46 I CA 0.793 62.147 61.300 0.091 0.000 1.385 46 I CB -0.365 37.764 38.000 0.215 0.000 1.064 46 I HN 0.178 nan 8.210 nan 0.000 0.414 47 V N 1.076 120.990 119.914 -0.000 0.000 2.332 47 V HA -0.289 3.830 4.120 -0.003 0.000 0.248 47 V C 2.369 178.403 176.094 -0.101 0.000 1.055 47 V CA 1.597 63.855 62.300 -0.070 0.000 1.038 47 V CB -0.443 31.360 31.823 -0.033 0.000 0.651 47 V HN 0.300 nan 8.190 nan 0.000 0.450 48 I N 0.048 120.527 120.570 -0.151 0.000 2.202 48 I HA -0.173 3.995 4.170 -0.003 0.000 0.242 48 I C 2.570 178.735 176.117 0.080 0.000 1.091 48 I CA 1.918 63.162 61.300 -0.094 0.000 1.368 48 I CB -1.688 36.207 38.000 -0.175 0.000 1.058 48 I HN 0.330 nan 8.210 nan 0.000 0.410 49 T N 1.752 116.342 114.554 0.060 0.000 2.684 49 T HA -0.187 4.162 4.350 -0.003 0.000 0.267 49 T C 1.981 176.735 174.700 0.090 0.000 1.036 49 T CA 1.338 63.493 62.100 0.092 0.000 1.148 49 T CB -0.504 68.395 68.868 0.052 0.000 0.863 49 T HN 0.172 nan 8.240 nan 0.000 0.436 50 L N 1.481 122.723 121.223 0.032 0.000 2.046 50 L HA -0.073 4.266 4.340 -0.003 0.000 0.208 50 L C 2.076 178.958 176.870 0.021 0.000 1.077 50 L CA 1.917 56.762 54.840 0.009 0.000 0.747 50 L CB -0.764 41.263 42.059 -0.052 0.000 0.896 50 L HN 0.151 nan 8.230 nan 0.000 0.432 51 D N -1.568 118.822 120.400 -0.017 0.000 2.104 51 D HA -0.257 4.381 4.640 -0.003 0.000 0.194 51 D C 2.021 178.276 176.300 -0.074 0.000 0.994 51 D CA 1.770 55.727 54.000 -0.072 0.000 0.830 51 D CB -0.017 40.690 40.800 -0.155 0.000 0.959 51 D HN 0.596 nan 8.370 nan 0.000 0.452 52 H N -1.400 117.678 119.070 0.013 0.000 2.423 52 H HA 0.017 4.572 4.556 -0.003 0.000 0.297 52 H C 2.152 177.513 175.328 0.055 0.000 1.075 52 H CA 1.015 57.078 56.048 0.026 0.000 1.342 52 H CB 0.142 29.915 29.762 0.017 0.000 1.395 52 H HN 0.023 nan 8.280 nan 0.000 0.530 53 V N 0.530 120.554 119.914 0.183 0.000 2.307 53 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 53 V C 2.401 178.641 176.094 0.243 0.000 1.045 53 V CA 1.730 64.141 62.300 0.185 0.000 1.024 53 V CB -0.216 31.691 31.823 0.141 0.000 0.651 53 V HN 0.459 nan 8.190 nan 0.000 0.449 54 E N 0.348 120.679 120.200 0.219 0.000 2.077 54 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 54 E C 2.310 178.985 176.600 0.125 0.000 0.989 54 E CA 1.235 57.781 56.400 0.242 0.000 0.800 54 E CB -0.079 29.727 29.700 0.176 0.000 0.746 54 E HN 0.557 nan 8.360 nan 0.000 0.452 55 K N 0.006 120.448 120.400 0.071 0.000 2.097 55 K HA -0.081 4.238 4.320 -0.003 0.000 0.206 55 K C 2.106 178.730 176.600 0.040 0.000 1.049 55 K CA 1.037 57.340 56.287 0.027 0.000 0.933 55 K CB -0.089 32.405 32.500 -0.010 0.000 0.717 55 K HN 0.033 nan 8.250 nan 0.000 0.442 56 A N 0.540 123.414 122.820 0.090 0.000 1.930 56 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 56 A C 2.016 179.637 177.584 0.062 0.000 1.175 56 A CA 1.176 53.264 52.037 0.084 0.000 0.627 56 A CB -0.633 18.439 19.000 0.120 0.000 0.815 56 A HN 0.421 nan 8.150 nan 0.000 0.443 57 Y N 0.380 120.642 120.300 -0.064 0.000 2.242 57 Y HA -0.036 4.512 4.550 -0.002 0.000 0.291 57 Y C 1.808 177.587 175.900 -0.201 0.000 1.137 57 Y CA 1.343 59.325 58.100 -0.197 0.000 1.181 57 Y CB -0.252 37.874 38.460 -0.557 0.000 0.989 57 Y HN 0.202 nan 8.280 nan 0.000 0.527 58 L N 0.102 121.174 121.223 -0.251 0.000 2.265 58 L HA -0.150 4.188 4.340 -0.003 0.000 0.215 58 L C 1.081 177.804 176.870 -0.245 0.000 1.117 58 L CA 1.046 55.718 54.840 -0.279 0.000 0.782 58 L CB -0.359 41.625 42.059 -0.124 0.000 0.914 58 L HN 0.107 nan 8.230 nan 0.000 0.441 59 K N -0.487 119.807 120.400 -0.178 0.000 2.399 59 K HA 0.118 4.437 4.320 -0.003 0.000 0.247 59 K C -0.107 176.391 176.600 -0.170 0.000 1.036 59 K CA -0.755 55.450 56.287 -0.136 0.000 0.977 59 K CB 0.506 32.966 32.500 -0.067 0.000 1.272 59 K HN -0.222 nan 8.250 nan 0.000 0.501 60 D N 0.596 120.929 120.400 -0.112 0.000 2.881 60 D HA 0.088 4.727 4.640 -0.003 0.000 0.240 60 D C 0.127 176.402 176.300 -0.043 0.000 1.249 60 D CA 0.383 54.326 54.000 -0.095 0.000 0.839 60 D CB 0.158 40.915 40.800 -0.072 0.000 1.042 60 D HN 0.310 nan 8.370 nan 0.000 0.475 61 S N -0.344 115.339 115.700 -0.027 0.000 2.439 61 S HA 0.111 4.580 4.470 -0.003 0.000 0.224 61 S C 0.819 175.447 174.600 0.046 0.000 1.029 61 S CA 0.194 58.403 58.200 0.014 0.000 0.946 61 S CB 0.995 64.211 63.200 0.027 0.000 0.797 61 S HN 0.200 nan 8.310 nan 0.000 0.504 62 I N 2.101 122.719 120.570 0.079 0.000 2.619 62 I HA 0.271 4.439 4.170 -0.003 0.000 0.292 62 I C -1.119 175.117 176.117 0.198 0.000 1.100 62 I CA -0.925 60.459 61.300 0.141 0.000 1.043 62 I CB 2.200 40.315 38.000 0.193 0.000 1.239 62 I HN 0.025 nan 8.210 nan 0.000 0.420 63 D N 3.486 123.986 120.400 0.167 0.000 2.411 63 D HA 0.137 4.775 4.640 -0.003 0.000 0.251 63 D C 0.470 176.923 176.300 0.257 0.000 1.201 63 D CA -0.193 53.916 54.000 0.183 0.000 0.996 63 D CB 0.662 41.525 40.800 0.106 0.000 1.101 63 D HN 0.388 nan 8.370 nan 0.000 0.504 64 D N -0.402 120.143 120.400 0.242 0.000 2.104 64 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 64 D C 1.921 178.279 176.300 0.097 0.000 0.994 64 D CA 1.860 55.972 54.000 0.186 0.000 0.830 64 D CB -0.703 40.190 40.800 0.154 0.000 0.959 64 D HN 0.530 nan 8.370 nan 0.000 0.452 65 T N 1.184 115.785 114.554 0.078 0.000 2.708 65 T HA -0.167 4.181 4.350 -0.003 0.000 0.266 65 T C 2.037 176.753 174.700 0.028 0.000 1.037 65 T CA 1.151 63.274 62.100 0.038 0.000 1.146 65 T CB -0.276 68.613 68.868 0.034 0.000 0.865 65 T HN 0.240 nan 8.240 nan 0.000 0.435 66 Q N -0.418 119.417 119.800 0.059 0.000 2.061 66 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 66 Q C 2.154 178.184 176.000 0.049 0.000 0.984 66 Q CA 1.782 57.620 55.803 0.057 0.000 0.846 66 Q CB -0.364 28.427 28.738 0.088 0.000 0.902 66 Q HN 0.619 nan 8.270 nan 0.000 0.421 67 Y N 1.413 121.668 120.300 -0.076 0.000 2.097 67 Y HA -0.272 4.276 4.550 -0.002 0.000 0.282 67 Y C 2.337 178.128 175.900 -0.182 0.000 1.152 67 Y CA 2.072 60.063 58.100 -0.182 0.000 1.136 67 Y CB -0.652 37.502 38.460 -0.510 0.000 0.975 67 Y HN 0.005 nan 8.280 nan 0.000 0.498 68 T N 1.150 115.538 114.554 -0.276 0.000 2.652 68 T HA -0.195 4.153 4.350 -0.003 0.000 0.267 68 T C 1.643 176.202 174.700 -0.235 0.000 1.039 68 T CA 1.625 63.536 62.100 -0.316 0.000 1.153 68 T CB -0.399 68.386 68.868 -0.137 0.000 0.863 68 T HN 0.386 nan 8.240 nan 0.000 0.428 69 N N 0.867 119.486 118.700 -0.135 0.000 2.120 69 N HA -0.069 4.669 4.740 -0.003 0.000 0.188 69 N C 2.088 177.536 175.510 -0.104 0.000 1.024 69 N CA 1.429 54.423 53.050 -0.094 0.000 0.852 69 N CB -0.804 37.654 38.487 -0.050 0.000 1.003 69 N HN 0.384 nan 8.380 nan 0.000 0.424 70 T N 0.903 115.390 114.554 -0.113 0.000 2.812 70 T HA -0.003 4.345 4.350 -0.003 0.000 0.264 70 T C 2.210 176.828 174.700 -0.136 0.000 1.042 70 T CA 0.637 62.683 62.100 -0.090 0.000 1.140 70 T CB -0.275 68.567 68.868 -0.044 0.000 0.870 70 T HN -0.039 nan 8.240 nan 0.000 0.445 71 V N 1.912 121.669 119.914 -0.261 0.000 2.307 71 V HA -0.168 3.950 4.120 -0.003 0.000 0.245 71 V C 2.293 178.271 176.094 -0.194 0.000 1.045 71 V CA 1.830 63.957 62.300 -0.288 0.000 1.024 71 V CB -0.664 30.828 31.823 -0.551 0.000 0.651 71 V HN 0.384 nan 8.190 nan 0.000 0.449 72 D N -0.116 120.171 120.400 -0.188 0.000 2.133 72 D HA -0.185 4.453 4.640 -0.003 0.000 0.195 72 D C 2.266 178.521 176.300 -0.075 0.000 0.997 72 D CA 1.349 55.277 54.000 -0.119 0.000 0.840 72 D CB -0.188 40.547 40.800 -0.108 0.000 0.947 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 K N -0.273 120.086 120.400 -0.069 0.000 2.057 73 K HA -0.015 4.303 4.320 -0.003 0.000 0.206 73 K C 2.127 178.718 176.600 -0.015 0.000 1.050 73 K CA 0.581 56.845 56.287 -0.039 0.000 0.935 73 K CB -0.057 32.423 32.500 -0.033 0.000 0.715 73 K HN 0.132 nan 8.250 nan 0.000 0.439 74 L N 0.677 121.888 121.223 -0.020 0.000 2.056 74 L HA -0.176 4.163 4.340 -0.003 0.000 0.207 74 L C 2.218 179.117 176.870 0.048 0.000 1.078 74 L CA 1.037 55.888 54.840 0.018 0.000 0.749 74 L CB -0.404 41.649 42.059 -0.010 0.000 0.901 74 L HN 0.186 nan 8.230 nan 0.000 0.433 75 L N -0.376 120.844 121.223 -0.005 0.000 2.046 75 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 75 L C 2.614 179.535 176.870 0.085 0.000 1.077 75 L CA 1.412 56.264 54.840 0.020 0.000 0.747 75 L CB -0.492 41.540 42.059 -0.044 0.000 0.896 75 L HN 0.226 nan 8.230 nan 0.000 0.432 76 K N -0.282 120.135 120.400 0.028 0.000 2.057 76 K HA -0.193 4.125 4.320 -0.003 0.000 0.207 76 K C 2.195 178.794 176.600 -0.003 0.000 1.049 76 K CA 1.318 57.609 56.287 0.007 0.000 0.931 76 K CB -0.070 32.416 32.500 -0.023 0.000 0.714 76 K HN 0.376 nan 8.250 nan 0.000 0.440 77 Q N -0.454 119.353 119.800 0.011 0.000 2.123 77 Q HA -0.137 4.201 4.340 -0.003 0.000 0.199 77 Q C 1.942 177.962 176.000 0.033 0.000 0.966 77 Q CA 1.102 56.877 55.803 -0.046 0.000 0.845 77 Q CB -0.104 28.643 28.738 0.015 0.000 0.907 77 Q HN 0.263 nan 8.270 nan 0.000 0.439 78 F N 1.984 121.950 119.950 0.026 0.000 2.126 78 F HA -0.219 4.306 4.527 -0.003 0.000 0.299 78 F C 1.902 177.717 175.800 0.025 0.000 1.096 78 F CA 1.553 59.593 58.000 0.067 0.000 1.255 78 F CB 0.116 39.128 39.000 0.021 0.000 0.997 78 F HN -0.139 nan 8.300 nan 0.000 0.479 79 K N -0.230 120.224 120.400 0.090 0.000 2.057 79 K HA -0.134 4.185 4.320 -0.003 0.000 0.207 79 K C 2.015 178.546 176.600 -0.114 0.000 1.049 79 K CA 1.572 57.849 56.287 -0.017 0.000 0.931 79 K CB -0.637 31.888 32.500 0.041 0.000 0.714 79 K HN 0.161 nan 8.250 nan 0.000 0.440 80 V N 0.886 120.714 119.914 -0.143 0.000 2.231 80 V HA -0.312 3.807 4.120 -0.003 0.000 0.248 80 V C 1.992 177.955 176.094 -0.218 0.000 1.054 80 V CA 1.869 64.040 62.300 -0.215 0.000 1.015 80 V CB -0.640 30.988 31.823 -0.326 0.000 0.638 80 V HN 0.293 nan 8.190 nan 0.000 0.444 81 Y N -1.097 119.103 120.300 -0.167 0.000 2.207 81 Y HA -0.249 4.300 4.550 -0.002 0.000 0.287 81 Y C 2.315 178.055 175.900 -0.267 0.000 1.156 81 Y CA 1.372 59.348 58.100 -0.206 0.000 1.182 81 Y CB -0.219 38.103 38.460 -0.229 0.000 0.979 81 Y HN 0.187 nan 8.280 nan 0.000 0.521 82 L N 0.766 121.855 121.223 -0.224 0.000 2.201 82 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 82 L C 0.241 177.027 176.870 -0.141 0.000 1.105 82 L CA 1.420 56.094 54.840 -0.278 0.000 0.775 82 L CB -0.301 41.503 42.059 -0.426 0.000 0.913 82 L HN 0.355 nan 8.230 nan 0.000 0.440 83 N N -2.716 115.920 118.700 -0.106 0.000 2.703 83 N HA 0.252 4.990 4.740 -0.003 0.000 0.283 83 N C -0.348 175.127 175.510 -0.058 0.000 1.851 83 N CA 0.170 53.180 53.050 -0.067 0.000 0.826 83 N CB 1.012 39.467 38.487 -0.053 0.000 1.239 83 N HN -0.006 nan 8.380 nan 0.000 0.495 84 S N -0.120 115.551 115.700 -0.047 0.000 3.865 84 S HA 0.220 4.688 4.470 -0.003 0.000 0.182 84 S C -0.934 173.653 174.600 -0.021 0.000 1.141 84 S CA -0.188 57.988 58.200 -0.039 0.000 1.257 84 S CB 0.125 63.292 63.200 -0.054 0.000 1.779 84 S HN 0.222 nan 8.310 nan 0.000 0.816 85 Q N 3.115 122.911 119.800 -0.006 0.000 2.283 85 Q HA 0.213 4.552 4.340 -0.003 0.000 0.269 85 Q C -0.738 175.255 176.000 -0.011 0.000 1.187 85 Q CA 0.393 56.194 55.803 -0.004 0.000 0.922 85 Q CB -0.491 28.253 28.738 0.009 0.000 1.323 85 Q HN 0.567 nan 8.270 nan 0.000 0.432 86 N N 1.606 120.298 118.700 -0.013 0.000 2.780 86 N HA -0.200 4.539 4.740 -0.003 0.000 0.247 86 N C 0.832 176.336 175.510 -0.009 0.000 1.076 86 N CA 0.952 53.995 53.050 -0.011 0.000 0.688 86 N CB -0.649 37.829 38.487 -0.016 0.000 0.957 86 N HN 0.601 nan 8.380 nan 0.000 0.551 87 K N 0.824 121.216 120.400 -0.012 0.000 2.074 87 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 87 K C 1.544 178.147 176.600 0.006 0.000 1.048 87 K CA 1.832 58.110 56.287 -0.014 0.000 0.926 87 K CB 0.071 32.559 32.500 -0.020 0.000 0.713 87 K HN 0.211 nan 8.250 nan 0.000 0.444 88 E N 0.599 120.806 120.200 0.012 0.000 2.150 88 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 88 E C 1.580 178.207 176.600 0.044 0.000 0.985 88 E CA 1.351 57.766 56.400 0.026 0.000 0.814 88 E CB 0.151 29.863 29.700 0.020 0.000 0.752 88 E HN 0.312 nan 8.360 nan 0.000 0.466 89 E N -0.261 119.964 120.200 0.041 0.000 2.112 89 E HA -0.062 4.286 4.350 -0.003 0.000 0.190 89 E C 2.043 178.706 176.600 0.106 0.000 0.979 89 E CA 1.146 57.585 56.400 0.064 0.000 0.814 89 E CB -0.269 29.452 29.700 0.035 0.000 0.762 89 E HN 0.580 nan 8.360 nan 0.000 0.460 90 I N -1.356 119.258 120.570 0.072 0.000 2.928 90 I HA -0.007 4.161 4.170 -0.003 0.000 0.266 90 I C 1.749 177.967 176.117 0.167 0.000 1.234 90 I CA 1.077 62.442 61.300 0.108 0.000 1.483 90 I CB -0.024 37.980 38.000 0.007 0.000 1.097 90 I HN -0.078 nan 8.210 nan 0.000 0.455 91 N N 1.594 120.366 118.700 0.120 0.000 2.415 91 N HA -0.090 4.648 4.740 -0.003 0.000 0.176 91 N C 1.756 177.346 175.510 0.133 0.000 1.042 91 N CA 0.868 53.992 53.050 0.123 0.000 0.902 91 N CB -0.024 38.507 38.487 0.073 0.000 0.986 91 N HN 0.389 nan 8.380 nan 0.000 0.447 92 K N -1.235 119.242 120.400 0.128 0.000 2.137 92 K HA -0.090 4.229 4.320 -0.003 0.000 0.202 92 K C 1.639 178.314 176.600 0.125 0.000 1.052 92 K CA 0.745 57.095 56.287 0.105 0.000 0.961 92 K CB -0.144 32.408 32.500 0.087 0.000 0.741 92 K HN 0.221 nan 8.250 nan 0.000 0.452 93 H N -1.214 117.914 119.070 0.097 0.000 2.389 93 H HA 0.051 4.605 4.556 -0.002 0.000 0.299 93 H C -0.578 174.832 175.328 0.137 0.000 1.081 93 H CA 1.438 57.557 56.048 0.119 0.000 1.345 93 H CB 0.236 30.098 29.762 0.167 0.000 1.393 93 H HN 0.024 nan 8.280 nan 0.000 0.520 94 F N 1.008 121.079 119.950 0.201 0.000 2.557 94 F HA 0.225 4.750 4.527 -0.003 0.000 0.316 94 F C -0.513 175.366 175.800 0.131 0.000 1.141 94 F CA -0.915 57.197 58.000 0.186 0.000 0.922 94 F CB 1.274 40.453 39.000 0.297 0.000 1.194 94 F HN 0.164 nan 8.300 nan 0.000 0.443 95 Q N 3.284 123.259 119.800 0.292 0.000 2.166 95 Q HA 0.799 5.137 4.340 -0.003 0.000 0.226 95 Q C 0.088 176.268 176.000 0.300 0.000 0.989 95 Q CA -0.479 55.459 55.803 0.225 0.000 0.966 95 Q CB 1.636 30.429 28.738 0.092 0.000 1.173 95 Q HN 0.766 nan 8.270 nan 0.000 0.509 96 S N -1.165 114.649 115.700 0.190 0.000 3.426 96 S HA -0.245 4.223 4.470 -0.003 0.000 0.630 96 S C 0.718 175.425 174.600 0.178 0.000 2.670 96 S CA 1.033 59.336 58.200 0.171 0.000 3.374 96 S CB -1.337 61.969 63.200 0.178 0.000 0.296 96 S HN 0.760 nan 8.310 nan 0.000 1.445 97 I N 1.305 121.976 120.570 0.168 0.000 3.685 97 I HA 0.119 4.287 4.170 -0.003 0.000 0.258 97 I C 1.614 177.830 176.117 0.165 0.000 1.135 97 I CA 0.431 61.818 61.300 0.145 0.000 1.436 97 I CB -0.152 37.914 38.000 0.110 0.000 1.670 97 I HN 0.780 nan 8.210 nan 0.000 0.424 98 E N 2.398 122.692 120.200 0.157 0.000 2.419 98 E HA 0.260 4.609 4.350 -0.003 0.000 0.190 98 E C 1.341 178.061 176.600 0.200 0.000 1.040 98 E CA 0.451 56.948 56.400 0.162 0.000 0.900 98 E CB 0.433 30.198 29.700 0.109 0.000 1.054 98 E HN 0.398 nan 8.360 nan 0.000 0.462 99 A N 0.765 123.745 122.820 0.266 0.000 2.119 99 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 99 A C 1.671 179.550 177.584 0.492 0.000 1.152 99 A CA 0.274 52.524 52.037 0.355 0.000 0.708 99 A CB -0.640 18.605 19.000 0.408 0.000 0.805 99 A HN 0.429 nan 8.150 nan 0.000 0.460 100 F N 1.162 121.183 119.950 0.118 0.000 2.102 100 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 100 F C 2.445 178.341 175.800 0.160 0.000 1.105 100 F CA 1.221 59.100 58.000 -0.202 0.000 1.239 100 F CB -0.381 38.370 39.000 -0.416 0.000 0.991 100 F HN 0.238 nan 8.300 nan 0.000 0.474 101 A N -0.467 122.464 122.820 0.186 0.000 2.019 101 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 101 A C 2.149 179.783 177.584 0.083 0.000 1.164 101 A CA 1.766 53.870 52.037 0.112 0.000 0.644 101 A CB -1.046 18.027 19.000 0.123 0.000 0.805 101 A HN 0.555 nan 8.150 nan 0.000 0.449 102 D N -0.541 119.924 120.400 0.109 0.000 2.075 102 D HA -0.127 4.511 4.640 -0.003 0.000 0.196 102 D C 1.847 178.162 176.300 0.025 0.000 0.985 102 D CA 2.049 56.095 54.000 0.077 0.000 0.834 102 D CB -0.248 40.612 40.800 0.100 0.000 0.987 102 D HN 0.321 nan 8.370 nan 0.000 0.452 103 T N -0.526 114.047 114.554 0.031 0.000 2.699 103 T HA -0.206 4.143 4.350 -0.003 0.000 0.268 103 T C 1.396 175.869 174.700 -0.379 0.000 1.036 103 T CA 1.306 63.303 62.100 -0.173 0.000 1.147 103 T CB -0.494 68.297 68.868 -0.127 0.000 0.862 103 T HN 0.293 nan 8.240 nan 0.000 0.446 104 Y N 1.254 121.494 120.300 -0.099 0.000 2.532 104 Y HA 0.314 4.863 4.550 -0.002 0.000 0.283 104 Y C 0.856 176.743 175.900 -0.023 0.000 1.181 104 Y CA -0.797 57.221 58.100 -0.137 0.000 1.256 104 Y CB -0.594 37.652 38.460 -0.357 0.000 1.112 104 Y HN 0.161 nan 8.280 nan 0.000 0.521 105 N N 1.221 119.962 118.700 0.068 0.000 2.725 105 N HA -0.224 4.515 4.740 -0.003 0.000 0.251 105 N C -0.665 174.907 175.510 0.102 0.000 1.031 105 N CA 0.565 53.655 53.050 0.067 0.000 0.720 105 N CB -1.210 37.306 38.487 0.047 0.000 0.930 105 N HN 0.406 nan 8.380 nan 0.000 0.543 106 I N 1.050 121.683 120.570 0.105 0.000 2.416 106 I HA 0.037 4.206 4.170 -0.003 0.000 0.288 106 I C 0.748 176.883 176.117 0.030 0.000 1.051 106 I CA 0.255 61.597 61.300 0.071 0.000 1.375 106 I CB 0.892 38.915 38.000 0.039 0.000 1.407 106 I HN -0.051 nan 8.210 nan 0.000 0.516 107 T N 6.175 120.735 114.554 0.010 0.000 3.145 107 T HA 0.520 4.868 4.350 -0.003 0.000 0.348 107 T C 0.234 174.907 174.700 -0.044 0.000 1.299 107 T CA -0.438 61.657 62.100 -0.008 0.000 1.037 107 T CB 0.402 69.269 68.868 -0.002 0.000 1.122 107 T HN 0.717 nan 8.240 nan 0.000 0.600 108 A N 1.819 124.613 122.820 -0.044 0.000 3.453 108 A HA 0.491 4.809 4.320 -0.003 0.000 0.262 108 A C 1.504 179.058 177.584 -0.049 0.000 1.026 108 A CA -0.486 51.509 52.037 -0.070 0.000 0.938 108 A CB -0.085 18.863 19.000 -0.085 0.000 1.246 108 A HN 0.653 nan 8.150 nan 0.000 0.546 109 S N 0.647 116.323 115.700 -0.039 0.000 2.383 109 S HA -0.243 4.226 4.470 -0.003 0.000 0.229 109 S C 1.427 176.011 174.600 -0.026 0.000 1.030 109 S CA 2.027 60.212 58.200 -0.025 0.000 1.002 109 S CB -0.486 62.702 63.200 -0.020 0.000 0.829 109 S HN 0.620 nan 8.310 nan 0.000 0.467 110 N N 2.776 121.456 118.700 -0.034 0.000 2.216 110 N HA 0.210 4.948 4.740 -0.003 0.000 0.183 110 N C 1.936 177.429 175.510 -0.027 0.000 1.017 110 N CA 1.260 54.297 53.050 -0.022 0.000 0.861 110 N CB -0.713 37.764 38.487 -0.017 0.000 0.986 110 N HN 0.584 nan 8.380 nan 0.000 0.428 111 A N 1.027 123.818 122.820 -0.049 0.000 1.930 111 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 111 A C 1.863 179.395 177.584 -0.087 0.000 1.175 111 A CA 0.871 52.865 52.037 -0.072 0.000 0.627 111 A CB -0.481 18.467 19.000 -0.086 0.000 0.815 111 A HN 0.112 nan 8.150 nan 0.000 0.443 112 I N 0.574 121.110 120.570 -0.057 0.000 2.208 112 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 112 I C 2.393 178.484 176.117 -0.043 0.000 1.097 112 I CA 2.068 63.343 61.300 -0.042 0.000 1.363 112 I CB -2.135 35.861 38.000 -0.008 0.000 1.051 112 I HN 0.260 nan 8.210 nan 0.000 0.413 113 T N 0.302 114.836 114.554 -0.032 0.000 2.821 113 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 113 T C 2.083 176.763 174.700 -0.033 0.000 1.046 113 T CA 1.154 63.241 62.100 -0.021 0.000 1.139 113 T CB -0.195 68.668 68.868 -0.007 0.000 0.871 113 T HN 0.103 nan 8.240 nan 0.000 0.454 114 R N 0.767 121.237 120.500 -0.050 0.000 2.148 114 R HA 0.188 4.526 4.340 -0.003 0.000 0.223 114 R C 1.993 178.228 176.300 -0.109 0.000 1.088 114 R CA 0.905 56.966 56.100 -0.065 0.000 0.985 114 R CB -0.621 29.639 30.300 -0.067 0.000 0.880 114 R HN 0.370 nan 8.270 nan 0.000 0.451 115 L N 0.631 121.761 121.223 -0.155 0.000 2.341 115 L HA 0.008 4.347 4.340 -0.003 0.000 0.214 115 L C 1.993 178.803 176.870 -0.101 0.000 1.115 115 L CA 0.960 55.664 54.840 -0.226 0.000 0.820 115 L CB -0.332 41.485 42.059 -0.404 0.000 0.944 115 L HN 0.353 nan 8.230 nan 0.000 0.452 116 E N 0.448 120.616 120.200 -0.053 0.000 2.358 116 E HA -0.065 4.283 4.350 -0.003 0.000 0.195 116 E C 0.951 177.549 176.600 -0.003 0.000 1.010 116 E CA -0.082 56.312 56.400 -0.010 0.000 0.856 116 E CB 0.197 29.897 29.700 0.000 0.000 0.795 116 E HN 0.438 nan 8.360 nan 0.000 0.504 117 R N 0.000 120.491 120.500 -0.015 0.000 2.786 117 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 117 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 117 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535