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 3lay_1_J DATA FIRST_RESID 43 DATA SEQUENCE PLTTEQQATA QKIYDDYYTQ TSALRQQLIS KRYEYNALLT ASSPDTAKIN DATA SEQUENCE AVAKEMESLG QKLDEQRVKR DVAMAQAGIP R 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.296 177.300 -0.007 0.000 1.155 43 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 43 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 44 L N 2.810 124.027 121.223 -0.009 0.000 2.453 44 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 44 L C 1.088 177.954 176.870 -0.006 0.000 1.182 44 L CA 0.413 55.248 54.840 -0.009 0.000 0.858 44 L CB 0.778 42.830 42.059 -0.013 0.000 1.120 44 L HN 0.282 nan 8.230 nan 0.000 0.474 45 T N -1.423 113.129 114.554 -0.004 0.000 2.847 45 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 45 T C 1.312 176.011 174.700 -0.001 0.000 0.984 45 T CA -0.078 62.021 62.100 -0.002 0.000 0.988 45 T CB 1.328 70.196 68.868 -0.001 0.000 1.040 45 T HN 0.775 nan 8.240 nan 0.000 0.528 46 T N -0.351 114.202 114.554 -0.000 0.000 2.665 46 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 46 T C 1.670 176.372 174.700 0.003 0.000 1.035 46 T CA 2.165 64.266 62.100 0.001 0.000 1.151 46 T CB -0.960 67.909 68.868 0.002 0.000 0.862 46 T HN 0.848 nan 8.240 nan 0.000 0.438 47 E N 0.300 120.502 120.200 0.004 0.000 2.038 47 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 47 E C 2.471 179.076 176.600 0.008 0.000 1.000 47 E CA 1.342 57.746 56.400 0.006 0.000 0.803 47 E CB -0.106 29.597 29.700 0.006 0.000 0.750 47 E HN 0.762 nan 8.360 nan 0.000 0.448 48 Q N -0.294 119.509 119.800 0.005 0.000 2.135 48 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 48 Q C 2.430 178.433 176.000 0.005 0.000 0.981 48 Q CA 1.706 57.513 55.803 0.006 0.000 0.856 48 Q CB -0.069 28.671 28.738 0.002 0.000 0.902 48 Q HN 0.163 nan 8.270 nan 0.000 0.425 49 Q N -0.302 119.498 119.800 0.000 0.000 2.112 49 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 49 Q C 2.165 178.168 176.000 0.005 0.000 0.987 49 Q CA 1.390 57.190 55.803 -0.005 0.000 0.858 49 Q CB -0.590 28.144 28.738 -0.007 0.000 0.905 49 Q HN 0.645 nan 8.270 nan 0.000 0.420 50 A N -0.042 122.786 122.820 0.012 0.000 1.872 50 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 50 A C 2.379 179.983 177.584 0.032 0.000 1.187 50 A CA 1.802 53.852 52.037 0.022 0.000 0.614 50 A CB -0.929 18.082 19.000 0.018 0.000 0.826 50 A HN 0.543 nan 8.150 nan 0.000 0.442 51 T N 0.666 115.237 114.554 0.029 0.000 2.684 51 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 51 T C 2.240 176.975 174.700 0.058 0.000 1.036 51 T CA 1.754 63.876 62.100 0.037 0.000 1.148 51 T CB -0.567 68.319 68.868 0.029 0.000 0.863 51 T HN 0.591 nan 8.240 nan 0.000 0.436 52 A N 1.322 124.174 122.820 0.054 0.000 1.892 52 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 52 A C 2.436 180.097 177.584 0.128 0.000 1.188 52 A CA 2.392 54.481 52.037 0.087 0.000 0.631 52 A CB -1.240 17.773 19.000 0.021 0.000 0.822 52 A HN 0.446 nan 8.150 nan 0.000 0.447 53 Q N -0.178 119.665 119.800 0.071 0.000 2.096 53 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 53 Q C 2.322 178.408 176.000 0.145 0.000 0.982 53 Q CA 2.279 58.138 55.803 0.093 0.000 0.850 53 Q CB -0.547 28.225 28.738 0.056 0.000 0.901 53 Q HN 0.802 nan 8.270 nan 0.000 0.422 54 K N -0.546 119.919 120.400 0.107 0.000 2.025 54 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 54 K C 2.241 178.907 176.600 0.109 0.000 1.049 54 K CA 1.618 57.963 56.287 0.097 0.000 0.933 54 K CB -0.376 32.161 32.500 0.063 0.000 0.714 54 K HN 0.511 nan 8.250 nan 0.000 0.438 55 I N 0.221 120.858 120.570 0.112 0.000 2.208 55 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 55 I C 1.950 178.101 176.117 0.057 0.000 1.097 55 I CA 1.448 62.791 61.300 0.072 0.000 1.363 55 I CB -0.288 37.746 38.000 0.056 0.000 1.051 55 I HN 0.216 nan 8.210 nan 0.000 0.413 56 Y N 0.893 121.193 120.300 0.000 0.000 2.242 56 Y HA -0.254 4.296 4.550 -0.000 0.000 0.291 56 Y C 2.372 178.299 175.900 0.045 0.000 1.137 56 Y CA 1.310 59.391 58.100 -0.031 0.000 1.181 56 Y CB -0.170 38.302 38.460 0.020 0.000 0.989 56 Y HN 0.191 nan 8.280 nan 0.000 0.527 57 D N -0.064 120.501 120.400 0.274 0.000 2.117 57 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 57 D C 1.614 178.001 176.300 0.146 0.000 0.987 57 D CA 1.436 55.589 54.000 0.256 0.000 0.829 57 D CB -0.404 40.504 40.800 0.179 0.000 0.961 57 D HN 0.320 nan 8.370 nan 0.000 0.460 58 D N -0.292 120.163 120.400 0.092 0.000 2.104 58 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 58 D C 1.944 178.254 176.300 0.016 0.000 0.994 58 D CA 0.729 54.757 54.000 0.047 0.000 0.830 58 D CB -0.540 40.281 40.800 0.035 0.000 0.959 58 D HN 0.312 nan 8.370 nan 0.000 0.452 59 Y N 0.397 120.604 120.300 -0.154 0.000 2.181 59 Y HA -0.310 4.240 4.550 -0.000 0.000 0.288 59 Y C 2.039 177.826 175.900 -0.189 0.000 1.146 59 Y CA 1.499 59.448 58.100 -0.251 0.000 1.164 59 Y CB -0.581 37.592 38.460 -0.479 0.000 0.982 59 Y HN -0.057 nan 8.280 nan 0.000 0.515 60 Y N 0.294 120.478 120.300 -0.194 0.000 2.114 60 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 60 Y C 2.808 178.583 175.900 -0.208 0.000 1.143 60 Y CA 1.941 59.890 58.100 -0.253 0.000 1.135 60 Y CB -1.243 37.206 38.460 -0.018 0.000 0.980 60 Y HN 0.075 nan 8.280 nan 0.000 0.499 61 T N -0.113 114.468 114.554 0.046 0.000 2.665 61 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 61 T C 1.811 176.481 174.700 -0.050 0.000 1.035 61 T CA 1.960 64.064 62.100 0.007 0.000 1.151 61 T CB -0.344 68.539 68.868 0.026 0.000 0.862 61 T HN 0.393 nan 8.240 nan 0.000 0.438 62 Q N 0.255 120.001 119.800 -0.089 0.000 2.167 62 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 62 Q C 2.454 178.380 176.000 -0.123 0.000 0.970 62 Q CA 1.576 57.325 55.803 -0.090 0.000 0.855 62 Q CB -0.096 28.598 28.738 -0.073 0.000 0.911 62 Q HN 0.663 nan 8.270 nan 0.000 0.438 63 T N -3.522 110.899 114.554 -0.221 0.000 3.040 63 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 63 T C 1.676 176.296 174.700 -0.132 0.000 1.058 63 T CA 0.364 62.336 62.100 -0.213 0.000 0.988 63 T CB 0.313 68.929 68.868 -0.420 0.000 0.993 63 T HN 0.075 nan 8.240 nan 0.000 0.519 64 S N 2.346 117.986 115.700 -0.100 0.000 2.401 64 S HA -0.272 4.198 4.470 -0.000 0.000 0.236 64 S C 2.413 176.994 174.600 -0.032 0.000 1.058 64 S CA 2.095 60.267 58.200 -0.047 0.000 1.151 64 S CB -1.112 62.071 63.200 -0.028 0.000 1.049 64 S HN 0.811 nan 8.310 nan 0.000 0.432 65 A N 0.354 123.157 122.820 -0.030 0.000 2.015 65 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 65 A C 2.126 179.700 177.584 -0.017 0.000 1.163 65 A CA 1.504 53.531 52.037 -0.017 0.000 0.646 65 A CB -0.625 18.367 19.000 -0.014 0.000 0.806 65 A HN 0.560 nan 8.150 nan 0.000 0.448 66 L N -0.408 120.798 121.223 -0.029 0.000 2.109 66 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 66 L C 2.402 179.261 176.870 -0.019 0.000 1.086 66 L CA 1.617 56.442 54.840 -0.025 0.000 0.760 66 L CB -0.462 41.575 42.059 -0.035 0.000 0.910 66 L HN 0.312 nan 8.230 nan 0.000 0.437 67 R N -1.149 119.336 120.500 -0.024 0.000 2.092 67 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 67 R C 2.238 178.537 176.300 -0.000 0.000 1.119 67 R CA 1.371 57.466 56.100 -0.008 0.000 0.970 67 R CB -0.297 30.004 30.300 0.002 0.000 0.864 67 R HN 0.524 nan 8.270 nan 0.000 0.440 68 Q N 1.011 120.813 119.800 0.003 0.000 2.020 68 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 68 Q C 2.019 178.033 176.000 0.024 0.000 0.982 68 Q CA 1.635 57.450 55.803 0.019 0.000 0.838 68 Q CB 0.100 28.848 28.738 0.017 0.000 0.899 68 Q HN 0.363 nan 8.270 nan 0.000 0.423 69 Q N -0.083 119.725 119.800 0.014 0.000 2.112 69 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 69 Q C 2.102 178.108 176.000 0.010 0.000 0.987 69 Q CA 1.530 57.342 55.803 0.015 0.000 0.858 69 Q CB -0.169 28.573 28.738 0.006 0.000 0.905 69 Q HN 0.311 nan 8.270 nan 0.000 0.420 70 L N 0.393 121.613 121.223 -0.005 0.000 2.083 70 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 70 L C 1.835 178.680 176.870 -0.041 0.000 1.083 70 L CA 1.582 56.407 54.840 -0.024 0.000 0.752 70 L CB -0.255 41.788 42.059 -0.027 0.000 0.899 70 L HN 0.252 nan 8.230 nan 0.000 0.433 71 I N -1.705 118.844 120.570 -0.036 0.000 2.353 71 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 71 I C 2.568 178.666 176.117 -0.032 0.000 1.119 71 I CA 1.263 62.506 61.300 -0.095 0.000 1.417 71 I CB -0.328 37.644 38.000 -0.047 0.000 1.078 71 I HN 0.292 nan 8.210 nan 0.000 0.421 72 S N 0.664 116.417 115.700 0.088 0.000 2.383 72 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 72 S C 2.039 176.721 174.600 0.137 0.000 1.026 72 S CA 1.474 59.779 58.200 0.176 0.000 0.981 72 S CB -0.004 63.264 63.200 0.114 0.000 0.818 72 S HN 0.151 nan 8.310 nan 0.000 0.472 73 K N 1.212 121.651 120.400 0.065 0.000 2.103 73 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 73 K C 2.499 179.137 176.600 0.064 0.000 1.052 73 K CA 0.658 56.979 56.287 0.057 0.000 0.945 73 K CB -0.687 31.823 32.500 0.016 0.000 0.722 73 K HN 0.190 nan 8.250 nan 0.000 0.443 74 R N -0.877 119.617 120.500 -0.010 0.000 2.081 74 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 74 R C 2.143 178.484 176.300 0.068 0.000 1.131 74 R CA 1.526 57.605 56.100 -0.036 0.000 0.960 74 R CB -0.878 29.321 30.300 -0.169 0.000 0.856 74 R HN 0.397 nan 8.270 nan 0.000 0.436 75 Y N 0.721 121.068 120.300 0.078 0.000 2.163 75 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 75 Y C 2.557 178.503 175.900 0.078 0.000 1.136 75 Y CA 1.791 59.933 58.100 0.069 0.000 1.147 75 Y CB -0.717 37.768 38.460 0.042 0.000 0.987 75 Y HN 0.381 nan 8.280 nan 0.000 0.509 76 E N -0.634 119.713 120.200 0.244 0.000 2.070 76 E HA -0.339 4.011 4.350 -0.000 0.000 0.197 76 E C 2.094 178.795 176.600 0.168 0.000 1.004 76 E CA 1.669 58.167 56.400 0.163 0.000 0.805 76 E CB -0.522 29.257 29.700 0.132 0.000 0.744 76 E HN 0.530 nan 8.360 nan 0.000 0.451 77 Y N 1.602 121.933 120.300 0.052 0.000 2.165 77 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 77 Y C 1.982 177.903 175.900 0.035 0.000 1.155 77 Y CA 2.095 60.214 58.100 0.032 0.000 1.164 77 Y CB -0.248 38.221 38.460 0.016 0.000 0.978 77 Y HN 0.111 nan 8.280 nan 0.000 0.513 78 N N 0.124 118.901 118.700 0.128 0.000 2.270 78 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 78 N C 1.925 177.431 175.510 -0.007 0.000 1.016 78 N CA 1.072 54.136 53.050 0.024 0.000 0.870 78 N CB -0.403 38.157 38.487 0.123 0.000 0.979 78 N HN 0.509 nan 8.380 nan 0.000 0.431 79 A N 1.564 124.407 122.820 0.039 0.000 1.858 79 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 79 A C 2.387 179.955 177.584 -0.026 0.000 1.190 79 A CA 0.901 52.948 52.037 0.018 0.000 0.617 79 A CB -0.778 18.246 19.000 0.040 0.000 0.827 79 A HN 0.179 nan 8.150 nan 0.000 0.443 80 L N -0.604 120.592 121.223 -0.045 0.000 2.012 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 80 L C 2.591 179.387 176.870 -0.123 0.000 1.073 80 L CA 1.231 56.027 54.840 -0.074 0.000 0.748 80 L CB -0.626 41.392 42.059 -0.068 0.000 0.891 80 L HN 0.369 nan 8.230 nan 0.000 0.431 81 L N -0.382 120.711 121.223 -0.216 0.000 2.131 81 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 81 L C 2.557 179.362 176.870 -0.108 0.000 1.092 81 L CA 1.840 56.555 54.840 -0.208 0.000 0.759 81 L CB -0.806 41.074 42.059 -0.299 0.000 0.903 81 L HN 0.492 nan 8.230 nan 0.000 0.435 82 T N -3.089 111.418 114.554 -0.078 0.000 3.081 82 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 82 T C 0.922 175.602 174.700 -0.032 0.000 1.100 82 T CA 0.174 62.248 62.100 -0.043 0.000 1.038 82 T CB -0.153 68.701 68.868 -0.024 0.000 0.962 82 T HN 0.203 nan 8.240 nan 0.000 0.516 83 A N 2.368 125.167 122.820 -0.036 0.000 2.561 83 A HA 0.399 4.719 4.320 -0.000 0.000 0.234 83 A C 1.982 179.554 177.584 -0.022 0.000 1.055 83 A CA 0.293 52.315 52.037 -0.025 0.000 0.756 83 A CB -0.063 18.922 19.000 -0.025 0.000 0.986 83 A HN 0.614 nan 8.150 nan 0.000 0.505 84 S N 1.760 117.451 115.700 -0.015 0.000 2.369 84 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 84 S C 0.925 175.517 174.600 -0.014 0.000 1.043 84 S CA 1.491 59.684 58.200 -0.013 0.000 1.074 84 S CB -0.934 62.260 63.200 -0.010 0.000 0.962 84 S HN 1.835 nan 8.310 nan 0.000 0.433 85 S N 2.488 118.180 115.700 -0.013 0.000 2.474 85 S HA 0.716 5.186 4.470 -0.000 0.000 0.321 85 S C -3.001 171.589 174.600 -0.017 0.000 1.080 85 S CA -1.588 56.604 58.200 -0.013 0.000 1.106 85 S CB 1.157 64.352 63.200 -0.009 0.000 0.984 85 S HN 0.209 nan 8.310 nan 0.000 0.464 86 P HA 0.320 nan 4.420 nan 0.000 0.271 86 P C -1.007 176.281 177.300 -0.020 0.000 1.218 86 P CA -0.069 63.014 63.100 -0.028 0.000 0.780 86 P CB 0.411 32.091 31.700 -0.033 0.000 0.901 87 D N 1.090 121.478 120.400 -0.020 0.000 2.462 87 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 87 D C 0.544 176.840 176.300 -0.007 0.000 1.122 87 D CA -0.284 53.710 54.000 -0.010 0.000 0.864 87 D CB 0.880 41.677 40.800 -0.005 0.000 1.098 87 D HN 0.122 nan 8.370 nan 0.000 0.541 88 T N 1.897 116.450 114.554 -0.002 0.000 2.788 88 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 88 T C 1.846 176.556 174.700 0.017 0.000 1.044 88 T CA 1.422 63.525 62.100 0.006 0.000 1.139 88 T CB 0.110 68.982 68.868 0.007 0.000 0.867 88 T HN 0.522 nan 8.240 nan 0.000 0.454 89 A N 1.849 124.678 122.820 0.015 0.000 1.845 89 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 89 A C 2.541 180.142 177.584 0.027 0.000 1.195 89 A CA 1.839 53.888 52.037 0.020 0.000 0.616 89 A CB -0.783 18.226 19.000 0.015 0.000 0.832 89 A HN 0.374 nan 8.150 nan 0.000 0.443 90 K N -0.481 119.933 120.400 0.024 0.000 2.063 90 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 90 K C 1.928 178.560 176.600 0.053 0.000 1.048 90 K CA 1.452 57.758 56.287 0.032 0.000 0.928 90 K CB -0.951 31.563 32.500 0.023 0.000 0.713 90 K HN 0.644 nan 8.250 nan 0.000 0.442 91 I N 1.300 121.897 120.570 0.044 0.000 2.179 91 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 91 I C 2.273 178.475 176.117 0.143 0.000 1.088 91 I CA 1.311 62.658 61.300 0.079 0.000 1.357 91 I CB -0.409 37.597 38.000 0.009 0.000 1.051 91 I HN 0.274 nan 8.210 nan 0.000 0.409 92 N N 1.120 119.875 118.700 0.091 0.000 2.084 92 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 92 N C 1.934 177.485 175.510 0.068 0.000 1.030 92 N CA 1.695 54.795 53.050 0.083 0.000 0.849 92 N CB -0.416 38.102 38.487 0.052 0.000 1.012 92 N HN 0.356 nan 8.380 nan 0.000 0.423 93 A N 0.691 123.545 122.820 0.056 0.000 1.940 93 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 93 A C 2.503 180.116 177.584 0.048 0.000 1.176 93 A CA 1.307 53.370 52.037 0.042 0.000 0.631 93 A CB -0.678 18.343 19.000 0.035 0.000 0.814 93 A HN 0.132 nan 8.150 nan 0.000 0.446 94 V N -0.488 119.474 119.914 0.080 0.000 2.548 94 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 94 V C 2.988 179.114 176.094 0.053 0.000 1.055 94 V CA 1.560 63.916 62.300 0.092 0.000 1.065 94 V CB -0.942 30.977 31.823 0.159 0.000 0.681 94 V HN 0.612 nan 8.190 nan 0.000 0.462 95 A N -0.050 122.812 122.820 0.070 0.000 1.933 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 95 A C 2.281 179.836 177.584 -0.048 0.000 1.175 95 A CA 1.540 53.550 52.037 -0.045 0.000 0.628 95 A CB -0.327 18.685 19.000 0.020 0.000 0.814 95 A HN 0.419 nan 8.150 nan 0.000 0.444 96 K N 0.097 120.492 120.400 -0.007 0.000 2.025 96 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 96 K C 1.776 178.366 176.600 -0.018 0.000 1.049 96 K CA 1.520 57.801 56.287 -0.011 0.000 0.933 96 K CB -0.600 31.901 32.500 0.002 0.000 0.714 96 K HN 0.696 nan 8.250 nan 0.000 0.438 97 E N 0.704 120.899 120.200 -0.009 0.000 2.070 97 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 97 E C 2.129 178.712 176.600 -0.028 0.000 1.004 97 E CA 1.463 57.857 56.400 -0.010 0.000 0.805 97 E CB -0.183 29.519 29.700 0.004 0.000 0.744 97 E HN 0.228 nan 8.360 nan 0.000 0.451 98 M N 0.267 119.835 119.600 -0.052 0.000 2.159 98 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 98 M C 2.371 178.628 176.300 -0.072 0.000 1.063 98 M CA 1.288 56.539 55.300 -0.081 0.000 1.110 98 M CB -0.103 32.402 32.600 -0.157 0.000 1.374 98 M HN 0.102 nan 8.290 nan 0.000 0.411 99 E N -0.291 119.870 120.200 -0.065 0.000 2.072 99 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 99 E C 2.044 178.624 176.600 -0.034 0.000 0.985 99 E CA 1.574 57.943 56.400 -0.051 0.000 0.801 99 E CB 0.025 29.699 29.700 -0.042 0.000 0.750 99 E HN 0.387 nan 8.360 nan 0.000 0.452 100 S N 0.104 115.788 115.700 -0.026 0.000 2.368 100 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 100 S C 2.063 176.652 174.600 -0.018 0.000 1.030 100 S CA 0.952 59.141 58.200 -0.018 0.000 0.999 100 S CB -0.283 62.909 63.200 -0.013 0.000 0.844 100 S HN 0.329 nan 8.310 nan 0.000 0.459 101 L N 0.792 122.003 121.223 -0.021 0.000 2.056 101 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 101 L C 2.941 179.800 176.870 -0.018 0.000 1.078 101 L CA 1.195 56.024 54.840 -0.018 0.000 0.749 101 L CB -0.992 41.054 42.059 -0.021 0.000 0.901 101 L HN 0.523 nan 8.230 nan 0.000 0.433 102 G N -1.105 107.680 108.800 -0.026 0.000 2.422 102 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 102 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 102 G C 1.499 176.391 174.900 -0.013 0.000 1.146 102 G CA 0.411 45.498 45.100 -0.021 0.000 0.769 102 G HN 0.321 nan 8.290 nan 0.000 0.547 103 Q N 0.667 120.458 119.800 -0.016 0.000 2.084 103 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 103 Q C 2.367 178.364 176.000 -0.006 0.000 0.978 103 Q CA 1.641 57.437 55.803 -0.012 0.000 0.844 103 Q CB -0.249 28.481 28.738 -0.013 0.000 0.898 103 Q HN 0.363 nan 8.270 nan 0.000 0.426 104 K N 0.252 120.649 120.400 -0.006 0.000 2.097 104 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 104 K C 2.043 178.647 176.600 0.008 0.000 1.049 104 K CA 0.998 57.284 56.287 -0.002 0.000 0.933 104 K CB -0.249 32.248 32.500 -0.006 0.000 0.717 104 K HN 0.126 nan 8.250 nan 0.000 0.442 105 L N 1.178 122.408 121.223 0.011 0.000 2.056 105 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 105 L C 1.226 178.129 176.870 0.056 0.000 1.078 105 L CA 1.894 56.756 54.840 0.037 0.000 0.749 105 L CB -0.443 41.637 42.059 0.036 0.000 0.901 105 L HN 0.167 nan 8.230 nan 0.000 0.433 106 D N -0.307 120.107 120.400 0.025 0.000 2.144 106 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 106 D C 2.019 178.319 176.300 -0.001 0.000 0.984 106 D CA 1.288 55.293 54.000 0.007 0.000 0.834 106 D CB 0.025 40.821 40.800 -0.006 0.000 0.955 106 D HN 0.513 nan 8.370 nan 0.000 0.465 107 E N 0.407 120.609 120.200 0.003 0.000 2.085 107 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 107 E C 2.165 178.767 176.600 0.003 0.000 0.994 107 E CA 0.801 57.199 56.400 -0.003 0.000 0.801 107 E CB 0.034 29.733 29.700 -0.002 0.000 0.743 107 E HN 0.259 nan 8.360 nan 0.000 0.453 108 Q N 0.383 120.206 119.800 0.038 0.000 2.084 108 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 108 Q C 2.112 178.141 176.000 0.048 0.000 0.978 108 Q CA 1.244 57.098 55.803 0.086 0.000 0.844 108 Q CB -0.308 28.521 28.738 0.152 0.000 0.898 108 Q HN 0.274 nan 8.270 nan 0.000 0.426 109 R N -0.163 120.333 120.500 -0.006 0.000 2.096 109 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 109 R C 2.412 178.594 176.300 -0.196 0.000 1.127 109 R CA 1.076 57.036 56.100 -0.233 0.000 0.968 109 R CB -0.273 29.916 30.300 -0.184 0.000 0.861 109 R HN 0.055 nan 8.270 nan 0.000 0.440 110 V N 1.489 121.341 119.914 -0.103 0.000 2.343 110 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 110 V C 2.082 178.122 176.094 -0.090 0.000 1.051 110 V CA 1.696 63.944 62.300 -0.087 0.000 1.036 110 V CB -0.411 31.381 31.823 -0.053 0.000 0.654 110 V HN 0.299 nan 8.190 nan 0.000 0.451 111 K N -0.126 120.230 120.400 -0.073 0.000 2.063 111 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 111 K C 2.411 178.951 176.600 -0.100 0.000 1.048 111 K CA 1.699 57.948 56.287 -0.063 0.000 0.928 111 K CB -0.280 32.200 32.500 -0.034 0.000 0.713 111 K HN 0.324 nan 8.250 nan 0.000 0.442 112 R N 1.140 121.537 120.500 -0.171 0.000 2.066 112 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 112 R C 1.516 177.681 176.300 -0.226 0.000 1.131 112 R CA 1.837 57.776 56.100 -0.267 0.000 0.955 112 R CB -0.062 29.897 30.300 -0.568 0.000 0.851 112 R HN 0.166 nan 8.270 nan 0.000 0.432 113 D N -0.001 120.274 120.400 -0.208 0.000 2.144 113 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 113 D C 1.945 178.198 176.300 -0.080 0.000 0.984 113 D CA 1.032 54.953 54.000 -0.132 0.000 0.834 113 D CB -0.109 40.624 40.800 -0.112 0.000 0.955 113 D HN 0.110 nan 8.370 nan 0.000 0.465 114 V N 1.518 121.387 119.914 -0.075 0.000 2.427 114 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 114 V C 2.548 178.618 176.094 -0.041 0.000 1.051 114 V CA 1.614 63.884 62.300 -0.049 0.000 1.048 114 V CB -0.720 31.077 31.823 -0.043 0.000 0.666 114 V HN 0.165 nan 8.190 nan 0.000 0.456 115 A N -0.155 122.634 122.820 -0.051 0.000 1.851 115 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 115 A C 2.260 179.830 177.584 -0.023 0.000 1.195 115 A CA 2.215 54.231 52.037 -0.036 0.000 0.622 115 A CB -0.555 18.418 19.000 -0.046 0.000 0.831 115 A HN 0.385 nan 8.150 nan 0.000 0.444 116 M N -0.407 119.177 119.600 -0.027 0.000 2.088 116 M HA -0.247 4.233 4.480 -0.000 0.000 0.256 116 M C 2.543 178.843 176.300 -0.001 0.000 1.071 116 M CA 1.968 57.269 55.300 0.002 0.000 1.097 116 M CB -1.562 31.048 32.600 0.017 0.000 1.315 116 M HN 0.522 nan 8.290 nan 0.000 0.406 117 A N -0.362 122.451 122.820 -0.011 0.000 1.908 117 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 117 A C 2.032 179.612 177.584 -0.007 0.000 1.181 117 A CA 1.667 53.698 52.037 -0.009 0.000 0.627 117 A CB -0.803 18.188 19.000 -0.015 0.000 0.818 117 A HN 0.648 nan 8.150 nan 0.000 0.445 118 Q N -1.002 118.792 119.800 -0.010 0.000 2.364 118 Q HA 0.021 4.361 4.340 -0.000 0.000 0.207 118 Q C 1.890 177.889 176.000 -0.003 0.000 0.970 118 Q CA 0.906 56.705 55.803 -0.007 0.000 0.888 118 Q CB -0.247 28.486 28.738 -0.009 0.000 0.951 118 Q HN 0.683 nan 8.270 nan 0.000 0.469 119 A N -0.266 122.554 122.820 0.000 0.000 2.275 119 A HA 0.333 4.653 4.320 -0.000 0.000 0.212 119 A C 1.367 178.954 177.584 0.005 0.000 1.201 119 A CA 0.605 52.645 52.037 0.005 0.000 0.843 119 A CB -0.143 18.863 19.000 0.010 0.000 0.873 119 A HN 0.397 nan 8.150 nan 0.000 0.492 120 G N -0.516 108.286 108.800 0.003 0.000 2.147 120 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 120 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 120 G C 0.043 174.946 174.900 0.004 0.000 1.005 120 G CA 0.300 45.402 45.100 0.002 0.000 0.713 120 G HN 0.487 nan 8.290 nan 0.000 0.515 121 I N 1.674 122.248 120.570 0.007 0.000 2.312 121 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 121 I C -1.523 174.598 176.117 0.007 0.000 1.031 121 I CA -2.041 59.264 61.300 0.009 0.000 1.293 121 I CB 0.938 38.949 38.000 0.018 0.000 1.403 121 I HN -0.126 nan 8.210 nan 0.000 0.484 122 P HA -0.033 nan 4.420 nan 0.000 0.261 122 P C 0.430 177.730 177.300 0.001 0.000 1.158 122 P CA 0.675 63.775 63.100 -0.000 0.000 0.758 122 P CB 0.262 31.960 31.700 -0.003 0.000 0.763 123 R N 0.000 120.500 120.500 -0.000 0.000 0.000 123 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 123 R CA 0.000 56.100 56.100 0.000 0.000 0.000 123 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 123 R HN 0.000 nan 8.270 nan 0.000 0.000