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_C DATA FIRST_RESID 42 DATA SEQUENCE GSAHAINKAG SLRMQSYRLL AAVPLSEKDK PLIKEMEQTA FSAELTRAAE DATA SEQUENCE RDGQLAQLQG LQDYWRNELI PALMRAQNRE TVSADVSQFV AGLDQLVSGF DATA SEQUENCE DRT 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 0.000 174.785 174.900 -0.192 0.000 0.946 42 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 43 S N -0.123 115.418 115.700 -0.265 0.000 2.634 43 S HA 0.575 5.045 4.470 -0.000 0.000 0.261 43 S C 1.900 176.317 174.600 -0.305 0.000 1.271 43 S CA 0.151 58.201 58.200 -0.249 0.000 0.985 43 S CB 1.496 64.554 63.200 -0.238 0.000 0.968 43 S HN 0.947 nan 8.310 nan 0.000 0.568 44 A N -0.094 122.511 122.820 -0.357 0.000 2.070 44 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 44 A C 1.579 179.001 177.584 -0.270 0.000 1.159 44 A CA 1.437 53.291 52.037 -0.305 0.000 0.656 44 A CB -0.990 17.818 19.000 -0.319 0.000 0.800 44 A HN 0.914 nan 8.150 nan 0.000 0.453 45 H N -0.777 118.217 119.070 -0.126 0.000 2.363 45 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 45 H C 2.455 177.683 175.328 -0.166 0.000 1.074 45 H CA 0.918 56.894 56.048 -0.121 0.000 1.354 45 H CB 0.022 29.722 29.762 -0.103 0.000 1.397 45 H HN 0.539 nan 8.280 nan 0.000 0.516 46 A N 0.872 123.572 122.820 -0.199 0.000 1.969 46 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 46 A C 2.259 179.706 177.584 -0.229 0.000 1.169 46 A CA 0.988 52.829 52.037 -0.327 0.000 0.635 46 A CB -0.550 17.977 19.000 -0.789 0.000 0.810 46 A HN 0.328 nan 8.150 nan 0.000 0.445 47 I N 0.227 120.677 120.570 -0.199 0.000 2.286 47 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 47 I C 2.005 178.116 176.117 -0.011 0.000 1.115 47 I CA 0.962 62.245 61.300 -0.029 0.000 1.392 47 I CB -0.332 37.659 38.000 -0.014 0.000 1.065 47 I HN 0.312 nan 8.210 nan 0.000 0.418 48 N N 0.827 119.514 118.700 -0.021 0.000 2.142 48 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 48 N C 1.777 177.286 175.510 -0.003 0.000 1.023 48 N CA 1.010 54.061 53.050 0.002 0.000 0.852 48 N CB -0.213 38.291 38.487 0.028 0.000 0.998 48 N HN 0.243 nan 8.380 nan 0.000 0.424 49 K N 1.345 121.736 120.400 -0.015 0.000 2.057 49 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 49 K C 1.959 178.546 176.600 -0.022 0.000 1.049 49 K CA 0.915 57.189 56.287 -0.022 0.000 0.931 49 K CB -0.526 31.952 32.500 -0.036 0.000 0.714 49 K HN 0.147 nan 8.250 nan 0.000 0.440 50 A N 1.008 123.822 122.820 -0.009 0.000 1.933 50 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 50 A C 2.480 180.040 177.584 -0.040 0.000 1.175 50 A CA 2.038 54.063 52.037 -0.020 0.000 0.628 50 A CB -0.994 18.027 19.000 0.034 0.000 0.814 50 A HN 0.395 nan 8.150 nan 0.000 0.444 51 G N -1.065 107.726 108.800 -0.017 0.000 2.408 51 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 51 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 51 G C 1.888 176.781 174.900 -0.011 0.000 1.150 51 G CA 1.389 46.481 45.100 -0.014 0.000 0.776 51 G HN 0.562 nan 8.290 nan 0.000 0.542 52 S N -0.060 115.636 115.700 -0.006 0.000 2.368 52 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 52 S C 2.416 177.018 174.600 0.004 0.000 1.030 52 S CA 0.915 59.117 58.200 0.004 0.000 0.999 52 S CB -0.256 62.944 63.200 0.001 0.000 0.844 52 S HN 0.323 nan 8.310 nan 0.000 0.459 53 L N 1.196 122.415 121.223 -0.006 0.000 2.131 53 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 53 L C 2.798 179.689 176.870 0.036 0.000 1.092 53 L CA 1.607 56.469 54.840 0.036 0.000 0.759 53 L CB -0.474 41.601 42.059 0.027 0.000 0.903 53 L HN 0.394 nan 8.230 nan 0.000 0.435 54 R N 0.216 120.673 120.500 -0.072 0.000 2.070 54 R HA -0.229 4.111 4.340 -0.000 0.000 0.233 54 R C 2.419 178.552 176.300 -0.278 0.000 1.137 54 R CA 1.732 57.703 56.100 -0.215 0.000 0.945 54 R CB -0.373 29.806 30.300 -0.202 0.000 0.845 54 R HN 0.194 nan 8.270 nan 0.000 0.430 55 M N 1.081 120.636 119.600 -0.074 0.000 2.108 55 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 55 M C 1.736 178.080 176.300 0.073 0.000 1.066 55 M CA 1.933 57.267 55.300 0.056 0.000 1.107 55 M CB -0.491 32.157 32.600 0.080 0.000 1.356 55 M HN 0.357 nan 8.290 nan 0.000 0.406 56 Q N -0.670 119.164 119.800 0.056 0.000 2.167 56 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 56 Q C 2.023 178.090 176.000 0.111 0.000 0.970 56 Q CA 1.802 57.659 55.803 0.091 0.000 0.855 56 Q CB -0.014 28.779 28.738 0.091 0.000 0.911 56 Q HN 0.538 nan 8.270 nan 0.000 0.438 57 S N -0.235 115.514 115.700 0.082 0.000 2.383 57 S HA -0.123 4.346 4.470 -0.000 0.000 0.227 57 S C 1.428 176.108 174.600 0.133 0.000 1.026 57 S CA 0.961 59.225 58.200 0.106 0.000 0.981 57 S CB -0.159 63.131 63.200 0.150 0.000 0.818 57 S HN 0.386 nan 8.310 nan 0.000 0.472 58 Y N 1.424 121.798 120.300 0.124 0.000 2.263 58 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 58 Y C 2.481 178.422 175.900 0.068 0.000 1.130 58 Y CA 0.393 58.545 58.100 0.087 0.000 1.179 58 Y CB -0.654 37.849 38.460 0.073 0.000 0.998 58 Y HN 0.133 nan 8.280 nan 0.000 0.532 59 R N 0.220 120.861 120.500 0.236 0.000 2.092 59 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 59 R C 2.037 178.406 176.300 0.114 0.000 1.119 59 R CA 1.089 57.278 56.100 0.148 0.000 0.970 59 R CB -0.451 29.922 30.300 0.120 0.000 0.864 59 R HN 0.333 nan 8.270 nan 0.000 0.440 60 L N 0.475 121.767 121.223 0.115 0.000 2.093 60 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 60 L C 2.332 179.247 176.870 0.075 0.000 1.085 60 L CA 0.561 55.451 54.840 0.083 0.000 0.755 60 L CB -0.280 41.825 42.059 0.076 0.000 0.904 60 L HN 0.286 nan 8.230 nan 0.000 0.435 61 L N 0.070 121.357 121.223 0.106 0.000 2.083 61 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 61 L C 2.499 179.411 176.870 0.071 0.000 1.083 61 L CA 1.923 56.818 54.840 0.092 0.000 0.752 61 L CB -0.579 41.561 42.059 0.136 0.000 0.899 61 L HN 0.142 nan 8.230 nan 0.000 0.433 62 A N -0.837 122.030 122.820 0.078 0.000 2.067 62 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 62 A C 2.278 179.886 177.584 0.040 0.000 1.158 62 A CA 1.196 53.264 52.037 0.053 0.000 0.661 62 A CB -0.821 18.211 19.000 0.054 0.000 0.801 62 A HN 0.526 nan 8.150 nan 0.000 0.452 63 A N -0.663 122.182 122.820 0.042 0.000 2.218 63 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 63 A C 0.858 178.455 177.584 0.020 0.000 1.168 63 A CA 0.066 52.121 52.037 0.030 0.000 0.804 63 A CB -0.372 18.648 19.000 0.033 0.000 0.834 63 A HN 0.212 nan 8.150 nan 0.000 0.482 64 V N 3.246 123.172 119.914 0.020 0.000 2.599 64 V HA 0.101 4.220 4.120 -0.000 0.000 0.300 64 V C -1.815 174.283 176.094 0.008 0.000 1.034 64 V CA -0.921 61.385 62.300 0.010 0.000 1.115 64 V CB 0.593 32.422 31.823 0.010 0.000 0.934 64 V HN 0.419 nan 8.190 nan 0.000 0.485 65 P HA 0.257 nan 4.420 nan 0.000 0.282 65 P C -0.520 176.778 177.300 -0.002 0.000 1.262 65 P CA -0.298 62.800 63.100 -0.003 0.000 0.773 65 P CB 0.754 32.451 31.700 -0.005 0.000 0.879 66 L N 2.450 123.669 121.223 -0.007 0.000 2.464 66 L HA 0.361 4.700 4.340 -0.000 0.000 0.264 66 L C 1.294 178.160 176.870 -0.007 0.000 1.199 66 L CA 0.139 54.975 54.840 -0.006 0.000 0.818 66 L CB 0.252 42.303 42.059 -0.013 0.000 1.102 66 L HN 0.573 nan 8.230 nan 0.000 0.473 67 S N -1.213 114.485 115.700 -0.003 0.000 2.705 67 S HA 0.296 4.766 4.470 -0.000 0.000 0.280 67 S C 0.430 175.029 174.600 -0.001 0.000 1.174 67 S CA -0.891 57.307 58.200 -0.003 0.000 0.823 67 S CB 1.543 64.743 63.200 -0.001 0.000 1.162 67 S HN 0.531 nan 8.310 nan 0.000 0.487 68 E N 1.493 121.693 120.200 -0.001 0.000 2.136 68 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 68 E C 1.853 178.457 176.600 0.007 0.000 1.019 68 E CA 2.023 58.424 56.400 0.002 0.000 0.819 68 E CB -0.426 29.274 29.700 0.001 0.000 0.739 68 E HN 0.800 nan 8.360 nan 0.000 0.458 69 K N 0.530 120.935 120.400 0.008 0.000 2.360 69 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 69 K C 0.814 177.424 176.600 0.017 0.000 1.046 69 K CA 1.487 57.781 56.287 0.012 0.000 0.945 69 K CB 0.106 32.613 32.500 0.011 0.000 0.750 69 K HN -0.053 nan 8.250 nan 0.000 0.464 70 D N 0.886 121.296 120.400 0.016 0.000 2.339 70 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 70 D C 1.104 177.421 176.300 0.029 0.000 1.050 70 D CA 0.119 54.132 54.000 0.023 0.000 0.856 70 D CB 0.339 41.151 40.800 0.020 0.000 0.922 70 D HN 0.150 nan 8.370 nan 0.000 0.518 71 K N 0.887 121.301 120.400 0.024 0.000 2.074 71 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 71 K C -0.663 175.965 176.600 0.046 0.000 1.048 71 K CA 1.016 57.322 56.287 0.031 0.000 0.926 71 K CB -1.537 30.977 32.500 0.023 0.000 0.713 71 K HN 0.230 nan 8.250 nan 0.000 0.444 72 P HA -0.112 nan 4.420 nan 0.000 0.218 72 P C 1.535 178.870 177.300 0.059 0.000 1.148 72 P CA 0.960 64.087 63.100 0.045 0.000 0.822 72 P CB 0.002 31.723 31.700 0.035 0.000 0.784 73 L N -1.454 119.807 121.223 0.063 0.000 2.027 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 73 L C 2.378 179.317 176.870 0.116 0.000 1.074 73 L CA 1.511 56.398 54.840 0.079 0.000 0.745 73 L CB -0.813 41.289 42.059 0.072 0.000 0.898 73 L HN -0.030 nan 8.230 nan 0.000 0.433 74 I N -0.025 120.619 120.570 0.125 0.000 2.226 74 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 74 I C 2.664 178.926 176.117 0.241 0.000 1.100 74 I CA 1.058 62.481 61.300 0.206 0.000 1.374 74 I CB -0.265 37.811 38.000 0.127 0.000 1.057 74 I HN 0.188 nan 8.210 nan 0.000 0.413 75 K N 1.574 122.064 120.400 0.151 0.000 2.032 75 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 75 K C 1.996 178.654 176.600 0.096 0.000 1.048 75 K CA 1.940 58.301 56.287 0.123 0.000 0.927 75 K CB -0.280 32.266 32.500 0.078 0.000 0.712 75 K HN 0.349 nan 8.250 nan 0.000 0.441 76 E N -0.482 119.766 120.200 0.079 0.000 2.150 76 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 76 E C 2.049 178.670 176.600 0.034 0.000 0.985 76 E CA 1.207 57.637 56.400 0.050 0.000 0.814 76 E CB -0.126 29.602 29.700 0.046 0.000 0.752 76 E HN 0.417 nan 8.360 nan 0.000 0.466 77 M N 0.562 120.204 119.600 0.070 0.000 2.132 77 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 77 M C 2.261 178.433 176.300 -0.212 0.000 1.065 77 M CA 1.653 56.959 55.300 0.010 0.000 1.122 77 M CB -0.018 32.691 32.600 0.182 0.000 1.365 77 M HN 0.140 nan 8.290 nan 0.000 0.411 78 E N -0.233 119.893 120.200 -0.123 0.000 2.085 78 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 78 E C 1.918 178.492 176.600 -0.043 0.000 0.994 78 E CA 1.592 57.847 56.400 -0.242 0.000 0.801 78 E CB -0.024 29.765 29.700 0.149 0.000 0.743 78 E HN 0.487 nan 8.360 nan 0.000 0.453 79 Q N -0.222 119.576 119.800 -0.003 0.000 2.124 79 Q HA -0.106 4.233 4.340 -0.000 0.000 0.202 79 Q C 1.948 177.943 176.000 -0.009 0.000 0.977 79 Q CA 2.258 58.074 55.803 0.021 0.000 0.850 79 Q CB -0.083 28.664 28.738 0.016 0.000 0.901 79 Q HN 0.265 nan 8.270 nan 0.000 0.429 80 T N -0.444 114.071 114.554 -0.065 0.000 2.896 80 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 80 T C 1.712 176.321 174.700 -0.152 0.000 1.050 80 T CA 0.952 63.001 62.100 -0.084 0.000 1.140 80 T CB -0.344 68.481 68.868 -0.073 0.000 0.877 80 T HN 0.387 nan 8.240 nan 0.000 0.457 81 A N 0.769 123.409 122.820 -0.299 0.000 1.972 81 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 81 A C 1.376 178.614 177.584 -0.576 0.000 1.169 81 A CA 1.054 52.789 52.037 -0.503 0.000 0.635 81 A CB -0.690 17.762 19.000 -0.914 0.000 0.810 81 A HN 0.519 nan 8.150 nan 0.000 0.446 82 F N 0.890 120.747 119.950 -0.155 0.000 2.684 82 F HA 0.163 4.690 4.527 0.000 0.000 0.298 82 F C 1.230 176.998 175.800 -0.054 0.000 1.120 82 F CA -0.001 57.950 58.000 -0.081 0.000 1.332 82 F CB 0.029 38.987 39.000 -0.071 0.000 0.986 82 F HN 0.117 nan 8.300 nan 0.000 0.524 83 S N 0.265 115.978 115.700 0.021 0.000 2.560 83 S HA 0.275 4.744 4.470 -0.000 0.000 0.284 83 S C 1.476 176.087 174.600 0.018 0.000 1.327 83 S CA -0.150 58.059 58.200 0.015 0.000 1.055 83 S CB 1.534 64.723 63.200 -0.019 0.000 0.868 83 S HN 0.315 nan 8.310 nan 0.000 0.506 84 A N 1.765 124.596 122.820 0.019 0.000 1.933 84 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 84 A C 2.090 179.674 177.584 -0.001 0.000 1.175 84 A CA 1.776 53.823 52.037 0.017 0.000 0.628 84 A CB -0.996 18.011 19.000 0.010 0.000 0.814 84 A HN 0.945 nan 8.150 nan 0.000 0.444 85 E N -0.514 119.675 120.200 -0.019 0.000 2.150 85 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 85 E C 1.681 178.246 176.600 -0.058 0.000 0.985 85 E CA 0.764 57.141 56.400 -0.039 0.000 0.814 85 E CB -0.319 29.353 29.700 -0.046 0.000 0.752 85 E HN 0.370 nan 8.360 nan 0.000 0.466 86 L N 0.168 121.366 121.223 -0.042 0.000 2.093 86 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 86 L C 2.102 178.990 176.870 0.031 0.000 1.085 86 L CA 1.934 56.761 54.840 -0.022 0.000 0.755 86 L CB -0.959 41.091 42.059 -0.015 0.000 0.904 86 L HN 0.151 nan 8.230 nan 0.000 0.435 87 T N -0.788 113.780 114.554 0.023 0.000 2.737 87 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 87 T C 2.025 176.750 174.700 0.043 0.000 1.038 87 T CA 1.288 63.414 62.100 0.043 0.000 1.144 87 T CB -0.123 68.773 68.868 0.046 0.000 0.866 87 T HN 0.292 nan 8.240 nan 0.000 0.434 88 R N 0.864 121.375 120.500 0.018 0.000 2.083 88 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 88 R C 2.780 179.089 176.300 0.014 0.000 1.137 88 R CA 1.452 57.558 56.100 0.011 0.000 0.951 88 R CB -0.503 29.793 30.300 -0.007 0.000 0.851 88 R HN 0.372 nan 8.270 nan 0.000 0.434 89 A N 0.982 123.790 122.820 -0.020 0.000 1.898 89 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 89 A C 2.348 180.051 177.584 0.198 0.000 1.181 89 A CA 1.539 53.551 52.037 -0.040 0.000 0.620 89 A CB -0.536 18.217 19.000 -0.412 0.000 0.819 89 A HN 0.405 nan 8.150 nan 0.000 0.442 90 A N -0.193 122.797 122.820 0.282 0.000 1.902 90 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 90 A C 1.951 179.616 177.584 0.135 0.000 1.181 90 A CA 1.635 53.839 52.037 0.279 0.000 0.623 90 A CB -0.531 18.574 19.000 0.175 0.000 0.818 90 A HN 0.618 nan 8.150 nan 0.000 0.443 91 E N -0.569 119.686 120.200 0.093 0.000 2.051 91 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 91 E C 2.345 178.978 176.600 0.056 0.000 0.991 91 E CA 1.026 57.461 56.400 0.059 0.000 0.799 91 E CB -0.208 29.518 29.700 0.044 0.000 0.748 91 E HN 0.491 nan 8.360 nan 0.000 0.449 92 R N 0.572 121.109 120.500 0.061 0.000 2.105 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 92 R C 0.725 177.063 176.300 0.062 0.000 1.135 92 R CA 1.221 57.352 56.100 0.051 0.000 0.967 92 R CB 0.006 30.329 30.300 0.039 0.000 0.861 92 R HN 0.142 nan 8.270 nan 0.000 0.442 93 D N -1.297 119.163 120.400 0.099 0.000 2.424 93 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 93 D C 0.655 176.980 176.300 0.042 0.000 1.150 93 D CA 0.364 54.418 54.000 0.090 0.000 0.831 93 D CB 0.849 41.754 40.800 0.175 0.000 0.981 93 D HN 0.326 nan 8.370 nan 0.000 0.500 94 G N 1.586 110.406 108.800 0.033 0.000 2.198 94 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 94 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 94 G C 0.589 175.482 174.900 -0.012 0.000 1.025 94 G CA -0.012 45.094 45.100 0.009 0.000 0.769 94 G HN 0.419 nan 8.290 nan 0.000 0.507 95 Q N -1.166 118.627 119.800 -0.012 0.000 2.157 95 Q HA 0.377 4.717 4.340 -0.000 0.000 0.229 95 Q C 2.083 178.068 176.000 -0.024 0.000 0.827 95 Q CA -0.440 55.330 55.803 -0.056 0.000 1.055 95 Q CB 0.395 29.039 28.738 -0.158 0.000 1.157 95 Q HN 0.405 nan 8.270 nan 0.000 0.482 96 L N 1.086 122.315 121.223 0.009 0.000 2.046 96 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 96 L C 2.136 179.014 176.870 0.012 0.000 1.077 96 L CA 2.211 57.064 54.840 0.022 0.000 0.747 96 L CB -0.513 41.565 42.059 0.032 0.000 0.896 96 L HN 0.239 nan 8.230 nan 0.000 0.432 97 A N -1.185 121.638 122.820 0.006 0.000 1.972 97 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 97 A C 2.300 179.883 177.584 -0.002 0.000 1.169 97 A CA 1.657 53.700 52.037 0.009 0.000 0.635 97 A CB -0.634 18.370 19.000 0.006 0.000 0.810 97 A HN 0.673 nan 8.150 nan 0.000 0.446 98 Q N -0.766 119.017 119.800 -0.028 0.000 2.079 98 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 98 Q C 1.966 177.937 176.000 -0.049 0.000 0.974 98 Q CA 1.699 57.471 55.803 -0.052 0.000 0.840 98 Q CB -0.264 28.416 28.738 -0.096 0.000 0.898 98 Q HN 0.537 nan 8.270 nan 0.000 0.430 99 L N 0.834 122.030 121.223 -0.044 0.000 2.046 99 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 99 L C 2.108 178.971 176.870 -0.011 0.000 1.077 99 L CA 1.845 56.663 54.840 -0.036 0.000 0.747 99 L CB -0.458 41.596 42.059 -0.009 0.000 0.896 99 L HN 0.276 nan 8.230 nan 0.000 0.432 100 Q N -0.512 119.298 119.800 0.017 0.000 2.084 100 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 100 Q C 2.120 178.167 176.000 0.078 0.000 0.978 100 Q CA 1.400 57.235 55.803 0.053 0.000 0.844 100 Q CB -0.603 28.174 28.738 0.065 0.000 0.898 100 Q HN 0.711 nan 8.270 nan 0.000 0.426 101 G N 0.869 109.706 108.800 0.061 0.000 2.422 101 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 101 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 101 G C 1.388 176.372 174.900 0.141 0.000 1.146 101 G CA 0.430 45.582 45.100 0.087 0.000 0.769 101 G HN 0.183 nan 8.290 nan 0.000 0.547 102 L N -0.265 121.020 121.223 0.104 0.000 2.083 102 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 102 L C 3.219 180.289 176.870 0.333 0.000 1.083 102 L CA 1.186 56.143 54.840 0.196 0.000 0.752 102 L CB -0.289 41.799 42.059 0.048 0.000 0.899 102 L HN 0.310 nan 8.230 nan 0.000 0.433 103 Q N -0.428 119.466 119.800 0.157 0.000 2.084 103 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 103 Q C 1.793 177.984 176.000 0.319 0.000 0.978 103 Q CA 1.633 57.503 55.803 0.111 0.000 0.844 103 Q CB -0.089 28.571 28.738 -0.130 0.000 0.898 103 Q HN 0.468 nan 8.270 nan 0.000 0.426 104 D N -0.105 120.456 120.400 0.268 0.000 2.117 104 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 104 D C 1.611 178.060 176.300 0.248 0.000 0.987 104 D CA 1.063 55.211 54.000 0.246 0.000 0.829 104 D CB -0.384 40.526 40.800 0.185 0.000 0.961 104 D HN 0.262 nan 8.370 nan 0.000 0.460 105 Y N -0.242 120.159 120.300 0.168 0.000 2.181 105 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 105 Y C 2.290 178.249 175.900 0.097 0.000 1.146 105 Y CA 1.675 59.857 58.100 0.137 0.000 1.164 105 Y CB -0.429 38.144 38.460 0.189 0.000 0.982 105 Y HN 0.054 nan 8.280 nan 0.000 0.515 106 W N 1.434 122.787 121.300 0.088 0.000 2.333 106 W HA -0.214 4.446 4.660 -0.000 0.000 0.316 106 W C 2.392 178.826 176.519 -0.141 0.000 1.215 106 W CA 2.509 59.754 57.345 -0.167 0.000 1.278 106 W CB -0.368 29.017 29.460 -0.126 0.000 1.154 106 W HN -0.116 nan 8.180 nan 0.000 0.486 107 R N -0.411 120.138 120.500 0.081 0.000 2.073 107 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 107 R C 1.631 177.816 176.300 -0.191 0.000 1.120 107 R CA 1.524 57.566 56.100 -0.098 0.000 0.967 107 R CB -0.613 29.819 30.300 0.219 0.000 0.862 107 R HN 0.244 nan 8.270 nan 0.000 0.436 108 N N -0.058 118.569 118.700 -0.122 0.000 2.392 108 N HA -0.027 4.713 4.740 -0.000 0.000 0.177 108 N C 0.864 176.245 175.510 -0.216 0.000 1.066 108 N CA 0.806 53.779 53.050 -0.129 0.000 0.895 108 N CB 0.490 38.953 38.487 -0.040 0.000 0.988 108 N HN 0.365 nan 8.380 nan 0.000 0.457 109 E N -0.681 119.294 120.200 -0.374 0.000 2.713 109 E HA 0.123 4.473 4.350 -0.000 0.000 0.201 109 E C 1.292 177.566 176.600 -0.544 0.000 0.935 109 E CA -0.197 55.917 56.400 -0.476 0.000 1.273 109 E CB 0.096 29.390 29.700 -0.675 0.000 1.221 109 E HN -0.050 nan 8.360 nan 0.000 0.547 110 L N 1.843 122.626 121.223 -0.733 0.000 2.005 110 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 110 L C 2.006 178.581 176.870 -0.491 0.000 1.072 110 L CA 1.441 55.944 54.840 -0.561 0.000 0.744 110 L CB -0.185 41.543 42.059 -0.551 0.000 0.895 110 L HN 0.117 nan 8.230 nan 0.000 0.433 111 I N 0.134 120.308 120.570 -0.661 0.000 2.202 111 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 111 I C -0.047 175.856 176.117 -0.357 0.000 1.091 111 I CA 1.380 62.332 61.300 -0.579 0.000 1.368 111 I CB -2.631 34.863 38.000 -0.844 0.000 1.058 111 I HN 0.224 nan 8.210 nan 0.000 0.410 112 P HA -0.123 nan 4.420 nan 0.000 0.215 112 P C 1.719 178.915 177.300 -0.173 0.000 1.153 112 P CA 2.000 64.972 63.100 -0.213 0.000 0.853 112 P CB 0.027 31.613 31.700 -0.191 0.000 0.788 113 A N -0.826 121.880 122.820 -0.190 0.000 1.898 113 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 113 A C 2.183 179.699 177.584 -0.114 0.000 1.181 113 A CA 1.375 53.330 52.037 -0.136 0.000 0.620 113 A CB -1.637 17.283 19.000 -0.133 0.000 0.819 113 A HN 0.116 nan 8.150 nan 0.000 0.442 114 L N -1.184 119.954 121.223 -0.141 0.000 2.141 114 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 114 L C 2.724 179.542 176.870 -0.087 0.000 1.094 114 L CA 1.184 55.962 54.840 -0.103 0.000 0.763 114 L CB -0.373 41.616 42.059 -0.118 0.000 0.908 114 L HN 0.419 nan 8.230 nan 0.000 0.437 115 M N -1.206 118.330 119.600 -0.107 0.000 2.319 115 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 115 M C 2.169 178.431 176.300 -0.063 0.000 1.068 115 M CA 1.484 56.734 55.300 -0.083 0.000 1.118 115 M CB -0.127 32.415 32.600 -0.097 0.000 1.395 115 M HN 0.101 nan 8.290 nan 0.000 0.435 116 R N 0.236 120.697 120.500 -0.065 0.000 2.210 116 R HA 0.241 4.581 4.340 -0.000 0.000 0.203 116 R C 0.656 176.933 176.300 -0.037 0.000 1.010 116 R CA 0.066 56.136 56.100 -0.049 0.000 1.008 116 R CB 0.024 30.292 30.300 -0.052 0.000 0.923 116 R HN 0.197 nan 8.270 nan 0.000 0.469 117 A N 1.368 124.166 122.820 -0.038 0.000 2.524 117 A HA -0.028 4.292 4.320 -0.000 0.000 0.250 117 A C 0.612 178.185 177.584 -0.017 0.000 1.078 117 A CA 0.015 52.037 52.037 -0.025 0.000 0.761 117 A CB 0.425 19.412 19.000 -0.022 0.000 1.012 117 A HN 0.138 nan 8.150 nan 0.000 0.500 118 Q N 0.791 120.583 119.800 -0.012 0.000 2.402 118 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 118 Q C -0.109 175.889 176.000 -0.004 0.000 0.919 118 Q CA 1.096 56.894 55.803 -0.009 0.000 0.923 118 Q CB 0.035 28.768 28.738 -0.008 0.000 1.048 118 Q HN 1.024 nan 8.270 nan 0.000 0.515 119 N N -2.168 116.531 118.700 -0.002 0.000 3.039 119 N HA 0.246 4.986 4.740 -0.000 0.000 0.257 119 N C -0.379 175.134 175.510 0.005 0.000 1.497 119 N CA -0.718 52.334 53.050 0.002 0.000 0.861 119 N CB 0.525 39.013 38.487 0.003 0.000 1.479 119 N HN -0.266 nan 8.380 nan 0.000 0.547 120 R N -0.381 120.126 120.500 0.010 0.000 2.320 120 R HA 0.047 4.387 4.340 -0.000 0.000 0.211 120 R C 1.032 177.343 176.300 0.019 0.000 0.931 120 R CA 0.356 56.466 56.100 0.017 0.000 1.071 120 R CB -0.241 30.073 30.300 0.023 0.000 1.025 120 R HN 0.808 nan 8.270 nan 0.000 0.495 121 E N 0.760 120.968 120.200 0.013 0.000 2.038 121 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 121 E C 0.875 177.485 176.600 0.018 0.000 1.000 121 E CA 1.838 58.246 56.400 0.014 0.000 0.803 121 E CB -0.186 29.519 29.700 0.009 0.000 0.750 121 E HN -0.005 nan 8.360 nan 0.000 0.448 122 T N 0.826 115.389 114.554 0.014 0.000 2.953 122 T HA -0.008 4.342 4.350 -0.000 0.000 0.247 122 T C 1.999 176.713 174.700 0.025 0.000 1.029 122 T CA 1.220 63.330 62.100 0.017 0.000 1.144 122 T CB 0.079 68.951 68.868 0.008 0.000 0.870 122 T HN 0.303 nan 8.240 nan 0.000 0.446 123 V N 0.402 120.327 119.914 0.018 0.000 2.913 123 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 123 V C 2.309 178.435 176.094 0.054 0.000 1.098 123 V CA 1.355 63.669 62.300 0.023 0.000 1.121 123 V CB -1.150 30.673 31.823 0.001 0.000 0.714 123 V HN 0.268 nan 8.190 nan 0.000 0.487 124 S N 1.158 116.891 115.700 0.056 0.000 2.370 124 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 124 S C 2.235 176.894 174.600 0.097 0.000 1.033 124 S CA 1.827 60.074 58.200 0.078 0.000 1.011 124 S CB -0.548 62.687 63.200 0.059 0.000 0.852 124 S HN 0.919 nan 8.310 nan 0.000 0.457 125 A N 1.562 124.431 122.820 0.082 0.000 1.969 125 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 125 A C 1.727 179.389 177.584 0.129 0.000 1.169 125 A CA 1.502 53.594 52.037 0.092 0.000 0.635 125 A CB -0.490 18.553 19.000 0.070 0.000 0.810 125 A HN 0.379 nan 8.150 nan 0.000 0.445 126 D N -0.100 120.381 120.400 0.135 0.000 2.117 126 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 126 D C 2.029 178.489 176.300 0.267 0.000 0.987 126 D CA 1.348 55.475 54.000 0.211 0.000 0.829 126 D CB -0.471 40.401 40.800 0.121 0.000 0.961 126 D HN 0.224 nan 8.370 nan 0.000 0.460 127 V N 0.705 120.741 119.914 0.203 0.000 2.343 127 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 127 V C 2.618 178.867 176.094 0.259 0.000 1.051 127 V CA 1.741 64.188 62.300 0.244 0.000 1.036 127 V CB -0.499 31.452 31.823 0.213 0.000 0.654 127 V HN 0.192 nan 8.190 nan 0.000 0.451 128 S N -0.847 114.978 115.700 0.207 0.000 2.370 128 S HA -0.327 4.143 4.470 -0.000 0.000 0.226 128 S C 2.108 176.778 174.600 0.117 0.000 1.033 128 S CA 2.321 60.621 58.200 0.167 0.000 1.011 128 S CB -0.265 63.012 63.200 0.127 0.000 0.852 128 S HN 0.713 nan 8.310 nan 0.000 0.457 129 Q N -0.966 118.905 119.800 0.117 0.000 2.084 129 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 129 Q C 1.926 177.917 176.000 -0.015 0.000 0.978 129 Q CA 1.694 57.513 55.803 0.026 0.000 0.844 129 Q CB -0.369 28.378 28.738 0.015 0.000 0.898 129 Q HN 0.636 nan 8.270 nan 0.000 0.426 130 F N 0.419 120.346 119.950 -0.039 0.000 2.102 130 F HA -0.202 4.325 4.527 0.000 0.000 0.298 130 F C 1.941 177.715 175.800 -0.042 0.000 1.105 130 F CA 1.348 59.336 58.000 -0.020 0.000 1.239 130 F CB -0.498 38.621 39.000 0.198 0.000 0.991 130 F HN -0.079 nan 8.300 nan 0.000 0.474 131 V N 0.429 120.322 119.914 -0.035 0.000 2.407 131 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 131 V C 2.721 178.717 176.094 -0.163 0.000 1.055 131 V CA 1.762 63.965 62.300 -0.162 0.000 1.049 131 V CB -1.550 30.236 31.823 -0.061 0.000 0.662 131 V HN 0.485 nan 8.190 nan 0.000 0.455 132 A N 0.403 123.163 122.820 -0.100 0.000 1.930 132 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 132 A C 2.401 179.890 177.584 -0.158 0.000 1.175 132 A CA 1.797 53.775 52.037 -0.099 0.000 0.627 132 A CB -1.074 17.889 19.000 -0.062 0.000 0.815 132 A HN 0.530 nan 8.150 nan 0.000 0.443 133 G N -0.369 108.301 108.800 -0.218 0.000 2.422 133 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 133 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 133 G C 1.526 176.253 174.900 -0.288 0.000 1.140 133 G CA 0.929 45.880 45.100 -0.248 0.000 0.775 133 G HN 0.430 nan 8.290 nan 0.000 0.545 134 L N 0.298 121.298 121.223 -0.373 0.000 2.072 134 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 134 L C 2.482 179.226 176.870 -0.210 0.000 1.079 134 L CA 0.970 55.607 54.840 -0.339 0.000 0.752 134 L CB -0.309 41.500 42.059 -0.417 0.000 0.906 134 L HN 0.063 nan 8.230 nan 0.000 0.436 135 D N -0.384 119.912 120.400 -0.173 0.000 2.123 135 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 135 D C 2.116 178.340 176.300 -0.127 0.000 0.992 135 D CA 1.147 55.078 54.000 -0.115 0.000 0.833 135 D CB -0.062 40.688 40.800 -0.083 0.000 0.954 135 D HN 0.212 nan 8.370 nan 0.000 0.455 136 Q N 0.378 120.089 119.800 -0.149 0.000 2.084 136 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 136 Q C 2.075 177.945 176.000 -0.216 0.000 0.978 136 Q CA 0.882 56.592 55.803 -0.155 0.000 0.844 136 Q CB -0.519 28.132 28.738 -0.146 0.000 0.898 136 Q HN 0.268 nan 8.270 nan 0.000 0.426 137 L N -0.605 120.460 121.223 -0.263 0.000 2.042 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 137 L C 2.085 178.607 176.870 -0.580 0.000 1.076 137 L CA 1.478 56.071 54.840 -0.412 0.000 0.749 137 L CB -0.556 41.298 42.059 -0.341 0.000 0.893 137 L HN 0.167 nan 8.230 nan 0.000 0.432 138 V N -1.098 118.647 119.914 -0.281 0.000 2.343 138 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 138 V C 2.558 178.605 176.094 -0.078 0.000 1.051 138 V CA 1.851 64.106 62.300 -0.075 0.000 1.036 138 V CB -0.505 31.335 31.823 0.030 0.000 0.654 138 V HN 0.500 nan 8.190 nan 0.000 0.451 139 S N 0.481 116.110 115.700 -0.119 0.000 2.419 139 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 139 S C 1.897 176.436 174.600 -0.101 0.000 1.016 139 S CA 1.234 59.385 58.200 -0.082 0.000 0.974 139 S CB -0.375 62.777 63.200 -0.081 0.000 0.786 139 S HN 0.713 nan 8.310 nan 0.000 0.492 140 G N -0.023 108.649 108.800 -0.212 0.000 2.813 140 G HA2 0.140 4.100 3.960 -0.000 0.000 0.209 140 G HA3 0.140 4.100 3.960 -0.000 0.000 0.209 140 G C 0.120 174.930 174.900 -0.150 0.000 1.150 140 G CA -0.242 44.734 45.100 -0.207 0.000 0.785 140 G HN 0.276 nan 8.290 nan 0.000 0.535 141 F N 1.265 121.190 119.950 -0.041 0.000 2.471 141 F HA 0.235 4.762 4.527 -0.001 0.000 0.353 141 F C 0.722 176.499 175.800 -0.037 0.000 1.113 141 F CA -1.903 56.074 58.000 -0.040 0.000 1.262 141 F CB 0.698 39.671 39.000 -0.045 0.000 1.146 141 F HN -0.100 nan 8.300 nan 0.000 0.578 142 D N 3.079 123.593 120.400 0.191 0.000 2.434 142 D HA -0.044 4.596 4.640 -0.000 0.000 0.252 142 D C 0.333 176.660 176.300 0.045 0.000 1.185 142 D CA 0.010 54.058 54.000 0.080 0.000 0.886 142 D CB 0.549 41.381 40.800 0.053 0.000 1.148 142 D HN 0.307 nan 8.370 nan 0.000 0.483 143 R N 3.366 123.882 120.500 0.027 0.000 4.394 143 R HA 0.161 4.501 4.340 -0.000 0.000 0.257 143 R C 0.176 176.471 176.300 -0.009 0.000 1.727 143 R CA -0.207 55.895 56.100 0.005 0.000 1.497 143 R CB -1.042 29.261 30.300 0.006 0.000 1.406 143 R HN 0.627 nan 8.270 nan 0.000 0.745 144 T N 0.000 114.546 114.554 -0.013 0.000 3.816 144 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 144 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 144 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658