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 3ezi_1_A DATA FIRST_RESID 42 DATA SEQUENCE GSAHAINKAG SLRMQSYRLL AAVPLSEKDK PLIKEMEQTA FSAELTRAAE DATA SEQUENCE RDGQLAQLQG LQDYWRNELI PALMRAQNRE TVSADVSQFV AGLDQLVSGF DATA SEQUENCE DRTT 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 42 G C 0.000 174.779 174.900 -0.202 0.000 0.946 42 G CA 0.000 45.025 45.100 -0.126 0.000 0.502 43 S N 0.134 115.687 115.700 -0.245 0.000 2.548 43 S HA 0.481 4.951 4.470 0.000 0.000 0.215 43 S C 2.374 176.752 174.600 -0.370 0.000 0.976 43 S CA 1.236 59.207 58.200 -0.381 0.000 0.908 43 S CB 0.568 63.569 63.200 -0.331 0.000 0.781 43 S HN 0.923 nan 8.310 nan 0.000 0.519 44 A N 2.895 125.494 122.820 -0.367 0.000 1.903 44 A HA -0.222 4.098 4.320 0.000 0.000 0.219 44 A C 2.106 179.476 177.584 -0.356 0.000 1.191 44 A CA 1.948 53.757 52.037 -0.380 0.000 0.638 44 A CB -1.140 17.571 19.000 -0.482 0.000 0.823 44 A HN 0.690 nan 8.150 nan 0.000 0.451 45 H N -0.618 118.379 119.070 -0.122 0.000 2.389 45 H HA 0.088 4.644 4.556 0.000 0.000 0.299 45 H C 2.484 177.733 175.328 -0.132 0.000 1.081 45 H CA 1.241 57.225 56.048 -0.106 0.000 1.345 45 H CB -0.730 28.975 29.762 -0.094 0.000 1.393 45 H HN 0.546 nan 8.280 nan 0.000 0.520 46 A N 1.499 124.226 122.820 -0.155 0.000 1.929 46 A HA -0.073 4.247 4.320 0.000 0.000 0.216 46 A C 2.339 179.852 177.584 -0.119 0.000 1.176 46 A CA 0.889 52.791 52.037 -0.224 0.000 0.628 46 A CB -0.353 18.279 19.000 -0.613 0.000 0.816 46 A HN 0.164 nan 8.150 nan 0.000 0.444 47 I N 0.741 121.232 120.570 -0.131 0.000 2.315 47 I HA -0.200 3.970 4.170 0.000 0.000 0.248 47 I C 2.237 178.356 176.117 0.003 0.000 1.117 47 I CA 1.227 62.531 61.300 0.006 0.000 1.404 47 I CB -1.596 36.399 38.000 -0.008 0.000 1.071 47 I HN 0.465 nan 8.210 nan 0.000 0.419 48 N N 1.329 120.021 118.700 -0.013 0.000 2.142 48 N HA -0.180 4.560 4.740 0.000 0.000 0.186 48 N C 1.719 177.231 175.510 0.005 0.000 1.023 48 N CA 1.051 54.105 53.050 0.006 0.000 0.852 48 N CB 0.221 38.725 38.487 0.028 0.000 0.998 48 N HN 0.209 nan 8.380 nan 0.000 0.424 49 K N 1.122 121.522 120.400 0.001 0.000 2.057 49 K HA -0.039 4.281 4.320 0.000 0.000 0.207 49 K C 1.963 178.553 176.600 -0.016 0.000 1.049 49 K CA 0.969 57.251 56.287 -0.009 0.000 0.931 49 K CB -0.643 31.847 32.500 -0.016 0.000 0.714 49 K HN 0.233 nan 8.250 nan 0.000 0.440 50 A N 0.900 123.717 122.820 -0.004 0.000 1.902 50 A HA -0.062 4.259 4.320 0.000 0.000 0.217 50 A C 2.487 180.039 177.584 -0.052 0.000 1.181 50 A CA 2.006 54.023 52.037 -0.033 0.000 0.623 50 A CB -1.030 17.975 19.000 0.008 0.000 0.818 50 A HN 0.378 nan 8.150 nan 0.000 0.443 51 G N -0.859 107.926 108.800 -0.025 0.000 2.422 51 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 51 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 51 G C 1.788 176.676 174.900 -0.021 0.000 1.146 51 G CA 1.274 46.360 45.100 -0.024 0.000 0.769 51 G HN 0.479 nan 8.290 nan 0.000 0.547 52 S N 0.320 116.014 115.700 -0.010 0.000 2.368 52 S HA 0.009 4.479 4.470 0.000 0.000 0.224 52 S C 2.293 176.896 174.600 0.005 0.000 1.029 52 S CA 0.671 58.872 58.200 0.003 0.000 0.988 52 S CB -0.213 62.990 63.200 0.005 0.000 0.838 52 S HN 0.318 nan 8.310 nan 0.000 0.462 53 L N 1.211 122.431 121.223 -0.004 0.000 2.083 53 L HA -0.126 4.214 4.340 0.000 0.000 0.209 53 L C 2.712 179.611 176.870 0.049 0.000 1.083 53 L CA 1.310 56.180 54.840 0.050 0.000 0.752 53 L CB -0.455 41.622 42.059 0.031 0.000 0.899 53 L HN 0.290 nan 8.230 nan 0.000 0.433 54 R N 0.200 120.650 120.500 -0.082 0.000 2.070 54 R HA -0.235 4.105 4.340 0.000 0.000 0.233 54 R C 2.418 178.529 176.300 -0.315 0.000 1.137 54 R CA 1.833 57.790 56.100 -0.238 0.000 0.945 54 R CB -0.337 29.824 30.300 -0.231 0.000 0.845 54 R HN 0.232 nan 8.270 nan 0.000 0.430 55 M N 1.202 120.737 119.600 -0.109 0.000 2.108 55 M HA -0.209 4.271 4.480 0.000 0.000 0.261 55 M C 1.757 178.092 176.300 0.059 0.000 1.066 55 M CA 1.908 57.219 55.300 0.018 0.000 1.107 55 M CB -0.534 32.105 32.600 0.064 0.000 1.356 55 M HN 0.315 nan 8.290 nan 0.000 0.406 56 Q N -0.540 119.294 119.800 0.057 0.000 2.167 56 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 56 Q C 1.995 178.068 176.000 0.121 0.000 0.970 56 Q CA 1.882 57.743 55.803 0.098 0.000 0.855 56 Q CB -0.114 28.687 28.738 0.104 0.000 0.911 56 Q HN 0.554 nan 8.270 nan 0.000 0.438 57 S N 0.050 115.812 115.700 0.105 0.000 2.368 57 S HA -0.133 4.338 4.470 0.000 0.000 0.224 57 S C 1.537 176.236 174.600 0.165 0.000 1.029 57 S CA 1.032 59.310 58.200 0.129 0.000 0.988 57 S CB -0.243 63.065 63.200 0.179 0.000 0.838 57 S HN 0.374 nan 8.310 nan 0.000 0.462 58 Y N 1.598 121.972 120.300 0.124 0.000 2.263 58 Y HA 0.126 4.676 4.550 -0.001 0.000 0.292 58 Y C 2.501 178.442 175.900 0.068 0.000 1.130 58 Y CA 0.099 58.252 58.100 0.087 0.000 1.179 58 Y CB -0.585 37.919 38.460 0.073 0.000 0.998 58 Y HN 0.114 nan 8.280 nan 0.000 0.532 59 R N -0.029 120.610 120.500 0.230 0.000 2.081 59 R HA -0.157 4.183 4.340 0.000 0.000 0.235 59 R C 2.213 178.580 176.300 0.111 0.000 1.131 59 R CA 1.354 57.541 56.100 0.145 0.000 0.960 59 R CB -0.681 29.689 30.300 0.118 0.000 0.856 59 R HN 0.350 nan 8.270 nan 0.000 0.436 60 L N 0.405 121.694 121.223 0.110 0.000 2.093 60 L HA -0.190 4.150 4.340 0.000 0.000 0.208 60 L C 2.392 179.303 176.870 0.069 0.000 1.085 60 L CA 0.540 55.427 54.840 0.078 0.000 0.755 60 L CB -0.264 41.836 42.059 0.069 0.000 0.904 60 L HN 0.193 nan 8.230 nan 0.000 0.435 61 L N 0.036 121.318 121.223 0.098 0.000 2.083 61 L HA -0.127 4.214 4.340 0.000 0.000 0.209 61 L C 2.529 179.437 176.870 0.064 0.000 1.083 61 L CA 1.919 56.809 54.840 0.084 0.000 0.752 61 L CB -0.605 41.530 42.059 0.127 0.000 0.899 61 L HN 0.140 nan 8.230 nan 0.000 0.433 62 A N -0.882 121.982 122.820 0.073 0.000 2.121 62 A HA 0.072 4.392 4.320 0.000 0.000 0.218 62 A C 2.253 179.860 177.584 0.037 0.000 1.154 62 A CA 1.256 53.323 52.037 0.050 0.000 0.679 62 A CB -0.812 18.220 19.000 0.054 0.000 0.795 62 A HN 0.520 nan 8.150 nan 0.000 0.458 63 A N -0.739 122.105 122.820 0.040 0.000 2.218 63 A HA 0.421 4.742 4.320 0.000 0.000 0.209 63 A C 0.822 178.417 177.584 0.018 0.000 1.168 63 A CA 0.020 52.074 52.037 0.028 0.000 0.804 63 A CB -0.309 18.710 19.000 0.031 0.000 0.834 63 A HN 0.206 nan 8.150 nan 0.000 0.482 64 V N 3.397 123.321 119.914 0.017 0.000 2.599 64 V HA 0.099 4.219 4.120 0.000 0.000 0.300 64 V C -1.813 174.285 176.094 0.005 0.000 1.034 64 V CA -0.874 61.430 62.300 0.007 0.000 1.115 64 V CB 0.508 32.335 31.823 0.007 0.000 0.934 64 V HN 0.423 nan 8.190 nan 0.000 0.485 65 P HA 0.274 nan 4.420 nan 0.000 0.281 65 P C -0.533 176.764 177.300 -0.004 0.000 1.252 65 P CA -0.358 62.739 63.100 -0.005 0.000 0.778 65 P CB 0.814 32.511 31.700 -0.007 0.000 0.895 66 L N 2.224 123.442 121.223 -0.009 0.000 2.452 66 L HA 0.326 4.666 4.340 0.000 0.000 0.267 66 L C 1.313 178.179 176.870 -0.008 0.000 1.188 66 L CA 0.154 54.990 54.840 -0.007 0.000 0.821 66 L CB 0.352 42.402 42.059 -0.015 0.000 1.102 66 L HN 0.582 nan 8.230 nan 0.000 0.470 67 S N -0.896 114.802 115.700 -0.003 0.000 2.794 67 S HA 0.205 4.676 4.470 0.000 0.000 0.299 67 S C 0.518 175.118 174.600 0.000 0.000 1.179 67 S CA -0.726 57.472 58.200 -0.003 0.000 0.838 67 S CB 1.526 64.726 63.200 -0.000 0.000 1.206 67 S HN 0.690 nan 8.310 nan 0.000 0.523 68 E N 1.275 121.475 120.200 0.001 0.000 2.130 68 E HA -0.277 4.073 4.350 0.000 0.000 0.196 68 E C 1.761 178.366 176.600 0.008 0.000 0.998 68 E CA 1.805 58.207 56.400 0.003 0.000 0.806 68 E CB -0.346 29.356 29.700 0.003 0.000 0.738 68 E HN 0.687 nan 8.360 nan 0.000 0.459 69 K N -0.054 120.352 120.400 0.009 0.000 2.360 69 K HA -0.153 4.167 4.320 0.000 0.000 0.201 69 K C 0.913 177.524 176.600 0.018 0.000 1.046 69 K CA 1.753 58.048 56.287 0.013 0.000 0.945 69 K CB 0.138 32.645 32.500 0.013 0.000 0.750 69 K HN 0.093 nan 8.250 nan 0.000 0.464 70 D N 1.066 121.476 120.400 0.018 0.000 2.339 70 D HA 0.010 4.651 4.640 0.000 0.000 0.217 70 D C 1.067 177.385 176.300 0.030 0.000 1.050 70 D CA 0.318 54.332 54.000 0.024 0.000 0.856 70 D CB 0.306 41.117 40.800 0.019 0.000 0.922 70 D HN 0.305 nan 8.370 nan 0.000 0.518 71 K N 0.763 121.178 120.400 0.025 0.000 2.103 71 K HA -0.126 4.194 4.320 0.000 0.000 0.207 71 K C -0.723 175.905 176.600 0.046 0.000 1.048 71 K CA 1.105 57.411 56.287 0.031 0.000 0.930 71 K CB -0.569 31.944 32.500 0.022 0.000 0.716 71 K HN 0.120 nan 8.250 nan 0.000 0.444 72 P HA -0.139 nan 4.420 nan 0.000 0.218 72 P C 0.959 178.296 177.300 0.061 0.000 1.149 72 P CA 1.057 64.185 63.100 0.047 0.000 0.817 72 P CB 0.096 31.818 31.700 0.036 0.000 0.785 73 L N -1.546 119.715 121.223 0.065 0.000 2.093 73 L HA -0.128 4.212 4.340 0.000 0.000 0.208 73 L C 2.326 179.268 176.870 0.120 0.000 1.085 73 L CA 1.322 56.211 54.840 0.081 0.000 0.755 73 L CB -0.800 41.305 42.059 0.076 0.000 0.904 73 L HN -0.039 nan 8.230 nan 0.000 0.435 74 I N -0.040 120.604 120.570 0.125 0.000 2.252 74 I HA -0.253 3.917 4.170 0.000 0.000 0.245 74 I C 2.659 178.922 176.117 0.242 0.000 1.102 74 I CA 0.952 62.373 61.300 0.201 0.000 1.385 74 I CB -0.209 37.864 38.000 0.122 0.000 1.064 74 I HN 0.166 nan 8.210 nan 0.000 0.414 75 K N 1.478 121.969 120.400 0.152 0.000 2.057 75 K HA -0.247 4.074 4.320 0.000 0.000 0.207 75 K C 1.961 178.622 176.600 0.100 0.000 1.049 75 K CA 1.691 58.054 56.287 0.126 0.000 0.931 75 K CB -0.217 32.330 32.500 0.079 0.000 0.714 75 K HN 0.123 nan 8.250 nan 0.000 0.440 76 E N 0.218 120.469 120.200 0.085 0.000 2.077 76 E HA -0.175 4.175 4.350 0.000 0.000 0.193 76 E C 2.023 178.649 176.600 0.044 0.000 0.989 76 E CA 1.746 58.181 56.400 0.058 0.000 0.800 76 E CB -0.253 29.481 29.700 0.055 0.000 0.746 76 E HN 0.431 nan 8.360 nan 0.000 0.452 77 M N 0.029 119.679 119.600 0.082 0.000 2.175 77 M HA -0.151 4.329 4.480 0.000 0.000 0.264 77 M C 2.228 178.401 176.300 -0.211 0.000 1.063 77 M CA 1.836 57.149 55.300 0.023 0.000 1.119 77 M CB -0.086 32.642 32.600 0.214 0.000 1.377 77 M HN 0.191 nan 8.290 nan 0.000 0.415 78 E N -0.421 119.710 120.200 -0.114 0.000 2.077 78 E HA -0.236 4.115 4.350 0.000 0.000 0.193 78 E C 1.891 178.479 176.600 -0.020 0.000 0.989 78 E CA 1.217 57.478 56.400 -0.232 0.000 0.800 78 E CB 0.053 29.834 29.700 0.135 0.000 0.746 78 E HN 0.579 nan 8.360 nan 0.000 0.452 79 Q N -0.265 119.540 119.800 0.008 0.000 2.170 79 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 79 Q C 2.191 178.195 176.000 0.006 0.000 0.976 79 Q CA 1.661 57.483 55.803 0.032 0.000 0.858 79 Q CB -0.223 28.529 28.738 0.022 0.000 0.907 79 Q HN 0.313 nan 8.270 nan 0.000 0.433 80 T N 1.280 115.804 114.554 -0.050 0.000 2.812 80 T HA -0.004 4.346 4.350 0.000 0.000 0.264 80 T C 1.955 176.572 174.700 -0.138 0.000 1.042 80 T CA 1.157 63.214 62.100 -0.071 0.000 1.140 80 T CB -0.180 68.650 68.868 -0.063 0.000 0.870 80 T HN 0.384 nan 8.240 nan 0.000 0.445 81 A N 0.796 123.450 122.820 -0.277 0.000 1.972 81 A HA 0.056 4.377 4.320 0.000 0.000 0.219 81 A C 1.359 178.602 177.584 -0.570 0.000 1.169 81 A CA 1.125 52.870 52.037 -0.487 0.000 0.635 81 A CB -0.721 17.756 19.000 -0.871 0.000 0.810 81 A HN 0.535 nan 8.150 nan 0.000 0.446 82 F N 0.172 120.032 119.950 -0.150 0.000 2.684 82 F HA 0.266 4.793 4.527 -0.000 0.000 0.298 82 F C 1.190 176.960 175.800 -0.051 0.000 1.120 82 F CA -0.064 57.889 58.000 -0.078 0.000 1.332 82 F CB 0.102 39.061 39.000 -0.067 0.000 0.986 82 F HN 0.061 nan 8.300 nan 0.000 0.524 83 S N 0.892 116.610 115.700 0.030 0.000 2.563 83 S HA 0.187 4.657 4.470 0.000 0.000 0.294 83 S C 1.574 176.189 174.600 0.025 0.000 1.279 83 S CA 0.239 58.450 58.200 0.019 0.000 1.069 83 S CB 0.920 64.110 63.200 -0.016 0.000 0.828 83 S HN 0.440 nan 8.310 nan 0.000 0.497 84 A N 4.139 126.974 122.820 0.026 0.000 1.940 84 A HA -0.084 4.237 4.320 0.000 0.000 0.219 84 A C 2.021 179.609 177.584 0.006 0.000 1.176 84 A CA 1.945 53.995 52.037 0.022 0.000 0.631 84 A CB -0.889 18.120 19.000 0.015 0.000 0.814 84 A HN 0.931 nan 8.150 nan 0.000 0.446 85 E N -0.419 119.777 120.200 -0.007 0.000 2.107 85 E HA -0.125 4.225 4.350 0.000 0.000 0.191 85 E C 1.742 178.322 176.600 -0.033 0.000 0.982 85 E CA 0.891 57.279 56.400 -0.020 0.000 0.809 85 E CB -0.395 29.293 29.700 -0.021 0.000 0.756 85 E HN 0.344 nan 8.360 nan 0.000 0.459 86 L N 0.516 121.725 121.223 -0.023 0.000 2.042 86 L HA -0.156 4.184 4.340 0.000 0.000 0.210 86 L C 2.114 178.999 176.870 0.025 0.000 1.076 86 L CA 2.283 57.117 54.840 -0.009 0.000 0.749 86 L CB -1.133 40.920 42.059 -0.010 0.000 0.893 86 L HN 0.193 nan 8.230 nan 0.000 0.432 87 T N -0.746 113.819 114.554 0.019 0.000 2.737 87 T HA -0.167 4.183 4.350 0.000 0.000 0.265 87 T C 2.016 176.736 174.700 0.034 0.000 1.038 87 T CA 1.447 63.568 62.100 0.036 0.000 1.144 87 T CB -0.174 68.719 68.868 0.041 0.000 0.866 87 T HN 0.329 nan 8.240 nan 0.000 0.434 88 R N 0.916 121.424 120.500 0.013 0.000 2.081 88 R HA 0.033 4.373 4.340 0.000 0.000 0.235 88 R C 2.845 179.143 176.300 -0.002 0.000 1.131 88 R CA 1.283 57.386 56.100 0.006 0.000 0.960 88 R CB -0.501 29.796 30.300 -0.005 0.000 0.856 88 R HN 0.369 nan 8.270 nan 0.000 0.436 89 A N 1.154 123.947 122.820 -0.044 0.000 1.933 89 A HA -0.114 4.206 4.320 0.000 0.000 0.218 89 A C 2.341 179.970 177.584 0.075 0.000 1.175 89 A CA 1.688 53.659 52.037 -0.110 0.000 0.628 89 A CB -0.541 18.215 19.000 -0.406 0.000 0.814 89 A HN 0.409 nan 8.150 nan 0.000 0.444 90 A N -0.434 122.501 122.820 0.191 0.000 1.898 90 A HA -0.147 4.173 4.320 0.000 0.000 0.216 90 A C 1.940 179.609 177.584 0.141 0.000 1.181 90 A CA 1.602 53.809 52.037 0.284 0.000 0.620 90 A CB -0.499 18.611 19.000 0.184 0.000 0.819 90 A HN 0.617 nan 8.150 nan 0.000 0.442 91 E N -0.778 119.472 120.200 0.085 0.000 2.058 91 E HA -0.228 4.122 4.350 0.000 0.000 0.194 91 E C 2.343 178.972 176.600 0.050 0.000 0.997 91 E CA 1.224 57.656 56.400 0.054 0.000 0.801 91 E CB -0.171 29.552 29.700 0.038 0.000 0.746 91 E HN 0.563 nan 8.360 nan 0.000 0.450 92 R N 0.697 121.224 120.500 0.045 0.000 2.091 92 R HA -0.161 4.180 4.340 0.000 0.000 0.238 92 R C 0.716 177.046 176.300 0.051 0.000 1.136 92 R CA 1.739 57.860 56.100 0.034 0.000 0.959 92 R CB 0.085 30.393 30.300 0.013 0.000 0.856 92 R HN 0.074 nan 8.270 nan 0.000 0.437 93 D N -1.131 119.326 120.400 0.093 0.000 2.340 93 D HA 0.135 4.775 4.640 0.000 0.000 0.217 93 D C 0.491 176.834 176.300 0.072 0.000 1.081 93 D CA 0.816 54.883 54.000 0.111 0.000 0.842 93 D CB 0.703 41.645 40.800 0.236 0.000 0.934 93 D HN 0.478 nan 8.370 nan 0.000 0.511 94 G N 1.615 110.448 108.800 0.055 0.000 2.246 94 G HA2 -0.287 3.674 3.960 0.000 0.000 0.273 94 G HA3 -0.287 3.674 3.960 0.000 0.000 0.273 94 G C 0.625 175.529 174.900 0.007 0.000 1.055 94 G CA -0.087 45.029 45.100 0.026 0.000 0.851 94 G HN 0.240 nan 8.290 nan 0.000 0.500 95 Q N -1.161 118.649 119.800 0.017 0.000 2.135 95 Q HA 0.277 4.617 4.340 0.000 0.000 0.222 95 Q C 2.159 178.151 176.000 -0.014 0.000 0.808 95 Q CA -0.425 55.356 55.803 -0.037 0.000 1.049 95 Q CB 0.406 29.068 28.738 -0.126 0.000 1.168 95 Q HN 0.497 nan 8.270 nan 0.000 0.483 96 L N 1.044 122.277 121.223 0.016 0.000 2.046 96 L HA -0.094 4.246 4.340 0.000 0.000 0.208 96 L C 2.030 178.905 176.870 0.009 0.000 1.077 96 L CA 2.179 57.032 54.840 0.022 0.000 0.747 96 L CB -0.564 41.514 42.059 0.031 0.000 0.896 96 L HN 0.208 nan 8.230 nan 0.000 0.432 97 A N -1.261 121.559 122.820 0.001 0.000 1.933 97 A HA -0.275 4.045 4.320 0.000 0.000 0.218 97 A C 2.287 179.863 177.584 -0.012 0.000 1.175 97 A CA 1.714 53.752 52.037 0.001 0.000 0.628 97 A CB -0.597 18.402 19.000 -0.001 0.000 0.814 97 A HN 0.619 nan 8.150 nan 0.000 0.444 98 Q N -0.943 118.833 119.800 -0.040 0.000 2.123 98 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 98 Q C 1.903 177.863 176.000 -0.066 0.000 0.966 98 Q CA 1.522 57.284 55.803 -0.068 0.000 0.845 98 Q CB -0.262 28.405 28.738 -0.117 0.000 0.907 98 Q HN 0.511 nan 8.270 nan 0.000 0.439 99 L N 0.682 121.869 121.223 -0.060 0.000 2.027 99 L HA -0.169 4.171 4.340 0.000 0.000 0.206 99 L C 2.032 178.883 176.870 -0.031 0.000 1.074 99 L CA 1.916 56.724 54.840 -0.054 0.000 0.745 99 L CB -0.611 41.434 42.059 -0.025 0.000 0.898 99 L HN 0.289 nan 8.230 nan 0.000 0.433 100 Q N -0.596 119.205 119.800 0.001 0.000 2.135 100 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 100 Q C 2.076 178.114 176.000 0.064 0.000 0.981 100 Q CA 1.353 57.179 55.803 0.038 0.000 0.856 100 Q CB -0.581 28.190 28.738 0.056 0.000 0.902 100 Q HN 0.718 nan 8.270 nan 0.000 0.425 101 G N 0.830 109.659 108.800 0.049 0.000 2.418 101 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 101 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 101 G C 1.376 176.354 174.900 0.129 0.000 1.158 101 G CA 0.438 45.584 45.100 0.075 0.000 0.771 101 G HN 0.183 nan 8.290 nan 0.000 0.545 102 L N -0.243 121.034 121.223 0.091 0.000 2.093 102 L HA -0.089 4.251 4.340 0.000 0.000 0.208 102 L C 3.184 180.242 176.870 0.315 0.000 1.085 102 L CA 1.053 56.005 54.840 0.186 0.000 0.755 102 L CB -0.294 41.786 42.059 0.036 0.000 0.904 102 L HN 0.285 nan 8.230 nan 0.000 0.435 103 Q N -0.389 119.492 119.800 0.136 0.000 2.079 103 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 103 Q C 1.767 177.955 176.000 0.313 0.000 0.974 103 Q CA 1.524 57.380 55.803 0.089 0.000 0.840 103 Q CB -0.072 28.560 28.738 -0.177 0.000 0.898 103 Q HN 0.450 nan 8.270 nan 0.000 0.430 104 D N -0.155 120.401 120.400 0.260 0.000 2.117 104 D HA -0.176 4.464 4.640 0.000 0.000 0.197 104 D C 1.589 178.041 176.300 0.253 0.000 0.987 104 D CA 1.032 55.178 54.000 0.244 0.000 0.829 104 D CB -0.319 40.590 40.800 0.182 0.000 0.961 104 D HN 0.256 nan 8.370 nan 0.000 0.460 105 Y N -0.330 120.074 120.300 0.173 0.000 2.181 105 Y HA -0.208 4.342 4.550 0.001 0.000 0.288 105 Y C 2.269 178.238 175.900 0.116 0.000 1.146 105 Y CA 1.605 59.791 58.100 0.144 0.000 1.164 105 Y CB -0.448 38.126 38.460 0.190 0.000 0.982 105 Y HN 0.039 nan 8.280 nan 0.000 0.515 106 W N 1.403 122.766 121.300 0.104 0.000 2.317 106 W HA -0.237 4.423 4.660 0.000 0.000 0.318 106 W C 2.576 179.018 176.519 -0.129 0.000 1.227 106 W CA 2.691 59.953 57.345 -0.138 0.000 1.269 106 W CB -0.452 28.976 29.460 -0.053 0.000 1.155 106 W HN -0.084 nan 8.180 nan 0.000 0.484 107 R N -0.436 120.154 120.500 0.149 0.000 2.073 107 R HA -0.116 4.224 4.340 0.000 0.000 0.229 107 R C 1.624 177.827 176.300 -0.160 0.000 1.120 107 R CA 1.568 57.644 56.100 -0.041 0.000 0.967 107 R CB -0.401 30.057 30.300 0.262 0.000 0.862 107 R HN 0.210 nan 8.270 nan 0.000 0.436 108 N N -0.349 118.289 118.700 -0.103 0.000 2.373 108 N HA -0.017 4.723 4.740 0.000 0.000 0.181 108 N C 0.592 175.977 175.510 -0.208 0.000 1.082 108 N CA 0.726 53.705 53.050 -0.119 0.000 0.885 108 N CB 0.672 39.139 38.487 -0.033 0.000 0.977 108 N HN 0.340 nan 8.380 nan 0.000 0.462 109 E N -0.686 119.293 120.200 -0.368 0.000 2.713 109 E HA 0.124 4.474 4.350 0.000 0.000 0.201 109 E C 1.233 177.511 176.600 -0.537 0.000 0.935 109 E CA -0.200 55.920 56.400 -0.466 0.000 1.273 109 E CB 0.175 29.488 29.700 -0.646 0.000 1.221 109 E HN -0.060 nan 8.360 nan 0.000 0.547 110 L N 1.767 122.552 121.223 -0.730 0.000 2.023 110 L HA -0.048 4.292 4.340 0.000 0.000 0.205 110 L C 1.994 178.564 176.870 -0.500 0.000 1.073 110 L CA 1.440 55.933 54.840 -0.578 0.000 0.745 110 L CB -0.215 41.486 42.059 -0.597 0.000 0.900 110 L HN 0.121 nan 8.230 nan 0.000 0.435 111 I N 0.229 120.393 120.570 -0.678 0.000 2.226 111 I HA -0.171 3.999 4.170 0.000 0.000 0.245 111 I C -0.067 175.831 176.117 -0.364 0.000 1.100 111 I CA 1.465 62.408 61.300 -0.595 0.000 1.374 111 I CB -2.574 34.897 38.000 -0.881 0.000 1.057 111 I HN 0.238 nan 8.210 nan 0.000 0.413 112 P HA -0.125 nan 4.420 nan 0.000 0.215 112 P C 1.719 178.915 177.300 -0.175 0.000 1.153 112 P CA 2.004 64.975 63.100 -0.216 0.000 0.853 112 P CB 0.017 31.600 31.700 -0.195 0.000 0.788 113 A N -0.862 121.844 122.820 -0.190 0.000 1.930 113 A HA -0.143 4.177 4.320 0.000 0.000 0.217 113 A C 2.198 179.712 177.584 -0.116 0.000 1.175 113 A CA 1.341 53.296 52.037 -0.136 0.000 0.627 113 A CB -1.619 17.301 19.000 -0.134 0.000 0.815 113 A HN 0.112 nan 8.150 nan 0.000 0.443 114 L N -1.318 119.818 121.223 -0.145 0.000 2.141 114 L HA -0.144 4.196 4.340 0.000 0.000 0.209 114 L C 2.766 179.582 176.870 -0.090 0.000 1.094 114 L CA 1.206 55.981 54.840 -0.107 0.000 0.763 114 L CB -0.368 41.615 42.059 -0.127 0.000 0.908 114 L HN 0.414 nan 8.230 nan 0.000 0.437 115 M N -1.146 118.388 119.600 -0.111 0.000 2.254 115 M HA -0.147 4.333 4.480 0.000 0.000 0.265 115 M C 2.311 178.572 176.300 -0.065 0.000 1.066 115 M CA 1.563 56.812 55.300 -0.086 0.000 1.123 115 M CB -0.132 32.408 32.600 -0.101 0.000 1.388 115 M HN 0.102 nan 8.290 nan 0.000 0.425 116 R N 0.237 120.696 120.500 -0.069 0.000 2.127 116 R HA 0.180 4.520 4.340 0.000 0.000 0.217 116 R C 0.768 177.044 176.300 -0.040 0.000 1.074 116 R CA 0.304 56.373 56.100 -0.053 0.000 0.991 116 R CB -0.180 30.087 30.300 -0.056 0.000 0.895 116 R HN 0.231 nan 8.270 nan 0.000 0.450 117 A N 1.398 124.194 122.820 -0.041 0.000 2.546 117 A HA -0.055 4.266 4.320 0.000 0.000 0.243 117 A C 0.648 178.221 177.584 -0.019 0.000 1.063 117 A CA 0.109 52.130 52.037 -0.027 0.000 0.757 117 A CB 0.425 19.411 19.000 -0.024 0.000 0.991 117 A HN 0.169 nan 8.150 nan 0.000 0.503 118 Q N 0.636 120.428 119.800 -0.014 0.000 2.391 118 Q HA 0.070 4.411 4.340 0.000 0.000 0.211 118 Q C -0.108 175.888 176.000 -0.006 0.000 0.908 118 Q CA 1.093 56.890 55.803 -0.010 0.000 0.920 118 Q CB 0.091 28.823 28.738 -0.009 0.000 1.056 118 Q HN 1.022 nan 8.270 nan 0.000 0.523 119 N N -2.193 116.504 118.700 -0.004 0.000 2.853 119 N HA 0.281 5.021 4.740 0.000 0.000 0.258 119 N C -0.166 175.346 175.510 0.003 0.000 1.444 119 N CA -0.703 52.347 53.050 0.000 0.000 0.837 119 N CB 0.684 39.171 38.487 0.001 0.000 1.489 119 N HN -0.294 nan 8.380 nan 0.000 0.529 120 R N -0.421 120.084 120.500 0.008 0.000 2.313 120 R HA 0.071 4.412 4.340 0.000 0.000 0.199 120 R C 1.103 177.413 176.300 0.016 0.000 0.958 120 R CA 0.122 56.231 56.100 0.014 0.000 1.047 120 R CB -0.133 30.178 30.300 0.018 0.000 0.955 120 R HN 0.716 nan 8.270 nan 0.000 0.481 121 E N 0.756 120.963 120.200 0.011 0.000 2.082 121 E HA -0.287 4.063 4.350 0.000 0.000 0.215 121 E C 1.384 177.993 176.600 0.015 0.000 1.048 121 E CA 2.602 59.008 56.400 0.011 0.000 0.869 121 E CB 0.148 29.852 29.700 0.007 0.000 0.773 121 E HN 0.390 nan 8.360 nan 0.000 0.466 122 T N -2.448 112.114 114.554 0.013 0.000 3.023 122 T HA 0.084 4.435 4.350 0.000 0.000 0.249 122 T C 1.791 176.506 174.700 0.024 0.000 1.050 122 T CA 0.509 62.619 62.100 0.017 0.000 1.088 122 T CB 0.237 69.111 68.868 0.010 0.000 0.946 122 T HN 0.088 nan 8.240 nan 0.000 0.480 123 V N 1.755 121.679 119.914 0.017 0.000 3.141 123 V HA -0.042 4.078 4.120 0.000 0.000 0.265 123 V C 2.421 178.544 176.094 0.049 0.000 1.126 123 V CA 1.574 63.886 62.300 0.020 0.000 1.141 123 V CB -0.920 30.902 31.823 -0.003 0.000 0.743 123 V HN 0.558 nan 8.190 nan 0.000 0.492 124 S N 0.465 116.197 115.700 0.052 0.000 2.382 124 S HA -0.133 4.338 4.470 0.000 0.000 0.228 124 S C 2.136 176.792 174.600 0.093 0.000 1.027 124 S CA 1.460 59.704 58.200 0.073 0.000 0.991 124 S CB -0.374 62.858 63.200 0.053 0.000 0.823 124 S HN 0.812 nan 8.310 nan 0.000 0.469 125 A N 1.646 124.513 122.820 0.078 0.000 1.969 125 A HA -0.112 4.208 4.320 0.000 0.000 0.218 125 A C 1.697 179.355 177.584 0.124 0.000 1.169 125 A CA 1.472 53.561 52.037 0.087 0.000 0.635 125 A CB -0.451 18.588 19.000 0.066 0.000 0.810 125 A HN 0.350 nan 8.150 nan 0.000 0.445 126 D N -0.260 120.219 120.400 0.132 0.000 2.144 126 D HA -0.076 4.564 4.640 0.000 0.000 0.200 126 D C 2.015 178.473 176.300 0.263 0.000 0.978 126 D CA 1.194 55.319 54.000 0.208 0.000 0.833 126 D CB -0.365 40.510 40.800 0.126 0.000 0.961 126 D HN 0.224 nan 8.370 nan 0.000 0.470 127 V N 0.756 120.790 119.914 0.200 0.000 2.358 127 V HA -0.194 3.926 4.120 0.000 0.000 0.246 127 V C 2.470 178.726 176.094 0.269 0.000 1.047 127 V CA 1.517 63.963 62.300 0.244 0.000 1.035 127 V CB -0.452 31.500 31.823 0.216 0.000 0.658 127 V HN 0.137 nan 8.190 nan 0.000 0.452 128 S N -0.799 115.028 115.700 0.212 0.000 2.382 128 S HA -0.299 4.172 4.470 0.000 0.000 0.228 128 S C 1.986 176.659 174.600 0.123 0.000 1.027 128 S CA 1.898 60.202 58.200 0.174 0.000 0.991 128 S CB -0.299 62.978 63.200 0.129 0.000 0.823 128 S HN 0.699 nan 8.310 nan 0.000 0.469 129 Q N -0.309 119.564 119.800 0.121 0.000 2.079 129 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 129 Q C 1.933 177.927 176.000 -0.011 0.000 0.974 129 Q CA 1.243 57.061 55.803 0.025 0.000 0.840 129 Q CB -0.226 28.514 28.738 0.003 0.000 0.898 129 Q HN 0.545 nan 8.270 nan 0.000 0.430 130 F N 0.333 120.258 119.950 -0.042 0.000 2.134 130 F HA -0.187 4.341 4.527 0.002 0.000 0.299 130 F C 1.875 177.650 175.800 -0.043 0.000 1.097 130 F CA 1.229 59.213 58.000 -0.026 0.000 1.264 130 F CB -0.369 38.759 39.000 0.214 0.000 1.001 130 F HN -0.094 nan 8.300 nan 0.000 0.479 131 V N 0.452 120.364 119.914 -0.004 0.000 2.343 131 V HA -0.284 3.836 4.120 0.000 0.000 0.247 131 V C 2.743 178.741 176.094 -0.160 0.000 1.051 131 V CA 1.713 63.919 62.300 -0.156 0.000 1.036 131 V CB -1.502 30.293 31.823 -0.048 0.000 0.654 131 V HN 0.479 nan 8.190 nan 0.000 0.451 132 A N 0.458 123.223 122.820 -0.093 0.000 1.933 132 A HA -0.093 4.227 4.320 0.000 0.000 0.218 132 A C 2.405 179.896 177.584 -0.155 0.000 1.175 132 A CA 1.886 53.866 52.037 -0.095 0.000 0.628 132 A CB -1.118 17.846 19.000 -0.060 0.000 0.814 132 A HN 0.531 nan 8.150 nan 0.000 0.444 133 G N -0.300 108.373 108.800 -0.212 0.000 2.422 133 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 133 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 133 G C 1.540 176.267 174.900 -0.288 0.000 1.146 133 G CA 0.974 45.926 45.100 -0.247 0.000 0.769 133 G HN 0.434 nan 8.290 nan 0.000 0.547 134 L N 0.358 121.355 121.223 -0.376 0.000 2.093 134 L HA -0.033 4.308 4.340 0.000 0.000 0.208 134 L C 2.468 179.201 176.870 -0.229 0.000 1.085 134 L CA 0.998 55.628 54.840 -0.351 0.000 0.755 134 L CB -0.307 41.495 42.059 -0.428 0.000 0.904 134 L HN 0.090 nan 8.230 nan 0.000 0.435 135 D N -0.410 119.878 120.400 -0.186 0.000 2.144 135 D HA -0.237 4.404 4.640 0.000 0.000 0.199 135 D C 2.103 178.320 176.300 -0.140 0.000 0.984 135 D CA 1.104 55.028 54.000 -0.128 0.000 0.834 135 D CB -0.021 40.726 40.800 -0.090 0.000 0.955 135 D HN 0.373 nan 8.370 nan 0.000 0.465 136 Q N -0.068 119.635 119.800 -0.160 0.000 2.079 136 Q HA -0.125 4.216 4.340 0.000 0.000 0.200 136 Q C 2.254 178.117 176.000 -0.227 0.000 0.974 136 Q CA 0.611 56.316 55.803 -0.162 0.000 0.840 136 Q CB -0.090 28.558 28.738 -0.149 0.000 0.898 136 Q HN 0.163 nan 8.270 nan 0.000 0.430 137 L N 0.084 121.138 121.223 -0.282 0.000 2.012 137 L HA -0.172 4.169 4.340 0.000 0.000 0.210 137 L C 2.144 178.642 176.870 -0.619 0.000 1.073 137 L CA 1.514 56.088 54.840 -0.444 0.000 0.748 137 L CB -0.571 41.254 42.059 -0.389 0.000 0.891 137 L HN 0.083 nan 8.230 nan 0.000 0.431 138 V N -0.836 118.881 119.914 -0.329 0.000 2.407 138 V HA -0.275 3.845 4.120 0.000 0.000 0.248 138 V C 2.571 178.602 176.094 -0.104 0.000 1.055 138 V CA 1.881 64.111 62.300 -0.118 0.000 1.049 138 V CB -0.657 31.159 31.823 -0.012 0.000 0.662 138 V HN 0.533 nan 8.190 nan 0.000 0.455 139 S N 0.611 116.229 115.700 -0.137 0.000 2.382 139 S HA -0.117 4.353 4.470 0.000 0.000 0.228 139 S C 1.975 176.515 174.600 -0.101 0.000 1.027 139 S CA 1.293 59.439 58.200 -0.089 0.000 0.991 139 S CB -0.535 62.614 63.200 -0.086 0.000 0.823 139 S HN 0.700 nan 8.310 nan 0.000 0.469 140 G N 0.304 108.983 108.800 -0.202 0.000 2.598 140 G HA2 0.081 4.041 3.960 0.000 0.000 0.215 140 G HA3 0.081 4.041 3.960 0.000 0.000 0.215 140 G C 0.179 175.016 174.900 -0.106 0.000 1.131 140 G CA -0.030 44.960 45.100 -0.183 0.000 0.785 140 G HN 0.266 nan 8.290 nan 0.000 0.539 141 F N 0.633 120.557 119.950 -0.044 0.000 2.406 141 F HA 0.290 4.817 4.527 -0.000 0.000 0.327 141 F C 0.541 176.318 175.800 -0.039 0.000 1.153 141 F CA -2.059 55.916 58.000 -0.042 0.000 1.218 141 F CB 0.756 39.726 39.000 -0.049 0.000 1.215 141 F HN -0.131 nan 8.300 nan 0.000 0.570 142 D N 1.789 122.297 120.400 0.181 0.000 2.336 142 D HA 0.124 4.765 4.640 0.000 0.000 0.249 142 D C 0.511 176.836 176.300 0.042 0.000 1.213 142 D CA -0.026 54.017 54.000 0.072 0.000 0.870 142 D CB 0.422 41.245 40.800 0.038 0.000 1.076 142 D HN 0.498 nan 8.370 nan 0.000 0.483 143 R N 1.617 122.138 120.500 0.034 0.000 2.388 143 R HA 0.088 4.428 4.340 0.000 0.000 0.247 143 R C 0.657 176.950 176.300 -0.012 0.000 0.931 143 R CA -0.151 55.954 56.100 0.007 0.000 1.082 143 R CB 0.379 30.691 30.300 0.020 0.000 1.135 143 R HN 0.434 nan 8.270 nan 0.000 0.525 144 T N -1.020 113.528 114.554 -0.010 0.000 2.899 144 T HA 0.131 4.481 4.350 0.000 0.000 0.295 144 T C 1.022 175.707 174.700 -0.024 0.000 1.033 144 T CA -0.691 61.400 62.100 -0.014 0.000 1.084 144 T CB 1.360 70.223 68.868 -0.009 0.000 0.979 144 T HN 0.180 nan 8.240 nan 0.000 0.532 145 T N 0.000 114.541 114.554 -0.022 0.000 3.816 145 T HA 0.000 4.350 4.350 0.000 0.000 0.228 145 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 145 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 145 T HN 0.000 nan 8.240 nan 0.000 0.658