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 1s94_1_A DATA FIRST_RESID 31 DATA SEQUENCE GFMEEFFEQV EEIRAMIDKI SDNVDAVKKK HSDILSXXXX XXXMKEELEE DATA SEQUENCE LMTDIKRTAN KVRGKLKTIE LNIEQEEXXX XXSADLRIRK TQYSTISRKF DATA SEQUENCE VEVMSDYNTT QIDYRDRCKA 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G C 0.000 174.840 174.900 -0.099 0.000 0.946 31 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 32 F N -1.617 118.334 119.950 0.001 0.000 2.407 32 F HA 0.368 4.895 4.527 -0.000 0.000 0.299 32 F C 2.074 177.870 175.800 -0.007 0.000 1.097 32 F CA 0.511 58.506 58.000 -0.008 0.000 1.422 32 F CB -0.261 38.718 39.000 -0.037 0.000 1.067 32 F HN 0.114 nan 8.300 nan 0.000 0.539 33 M N 0.530 119.950 119.600 -0.300 0.000 2.691 33 M HA 0.066 4.545 4.480 -0.000 0.000 0.261 33 M C 2.205 178.472 176.300 -0.055 0.000 1.227 33 M CA 0.781 55.968 55.300 -0.188 0.000 1.197 33 M CB -0.681 31.739 32.600 -0.300 0.000 1.294 33 M HN 0.338 nan 8.290 nan 0.000 0.508 34 E N 1.024 121.201 120.200 -0.038 0.000 2.118 34 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 34 E C 1.846 178.505 176.600 0.098 0.000 0.992 34 E CA 2.122 58.571 56.400 0.082 0.000 0.804 34 E CB 0.313 30.021 29.700 0.013 0.000 0.741 34 E HN 0.526 nan 8.360 nan 0.000 0.458 35 E N 0.629 120.860 120.200 0.052 0.000 2.016 35 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 35 E C 1.673 178.305 176.600 0.053 0.000 0.985 35 E CA 1.066 57.501 56.400 0.057 0.000 0.802 35 E CB -1.312 28.425 29.700 0.061 0.000 0.762 35 E HN 0.486 nan 8.360 nan 0.000 0.448 36 F N 0.311 120.198 119.950 -0.105 0.000 2.271 36 F HA -0.132 4.395 4.527 -0.000 0.000 0.302 36 F C 1.880 177.539 175.800 -0.234 0.000 1.063 36 F CA 1.730 59.624 58.000 -0.178 0.000 1.362 36 F CB -0.295 38.550 39.000 -0.259 0.000 1.060 36 F HN 0.213 nan 8.300 nan 0.000 0.521 37 F N 0.557 120.519 119.950 0.020 0.000 2.074 37 F HA 0.011 4.538 4.527 -0.000 0.000 0.290 37 F C 2.900 178.620 175.800 -0.132 0.000 1.118 37 F CA 1.264 59.211 58.000 -0.089 0.000 1.199 37 F CB -1.357 37.668 39.000 0.042 0.000 1.012 37 F HN -0.039 nan 8.300 nan 0.000 0.472 38 E N 0.734 121.001 120.200 0.111 0.000 2.208 38 E HA -0.345 4.005 4.350 -0.000 0.000 0.202 38 E C 1.864 178.447 176.600 -0.028 0.000 1.014 38 E CA 2.333 58.754 56.400 0.035 0.000 0.819 38 E CB -1.640 28.080 29.700 0.032 0.000 0.735 38 E HN 0.561 nan 8.360 nan 0.000 0.469 39 Q N -0.232 119.515 119.800 -0.088 0.000 2.083 39 Q HA 0.138 4.477 4.340 -0.000 0.000 0.198 39 Q C 2.765 178.663 176.000 -0.170 0.000 0.969 39 Q CA 1.521 57.249 55.803 -0.124 0.000 0.838 39 Q CB -0.799 27.854 28.738 -0.141 0.000 0.900 39 Q HN 0.624 nan 8.270 nan 0.000 0.436 40 V N 1.379 121.122 119.914 -0.284 0.000 2.295 40 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 40 V C 2.821 178.865 176.094 -0.084 0.000 1.049 40 V CA 2.335 64.498 62.300 -0.230 0.000 1.024 40 V CB -1.145 30.504 31.823 -0.289 0.000 0.648 40 V HN 0.841 nan 8.190 nan 0.000 0.447 41 E N 0.244 120.425 120.200 -0.032 0.000 2.510 41 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 41 E C 1.944 178.532 176.600 -0.021 0.000 1.072 41 E CA 1.269 57.663 56.400 -0.011 0.000 0.883 41 E CB -0.590 29.113 29.700 0.005 0.000 0.818 41 E HN 0.905 nan 8.360 nan 0.000 0.548 42 E N -0.531 119.646 120.200 -0.037 0.000 2.057 42 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 42 E C 2.061 178.640 176.600 -0.034 0.000 0.969 42 E CA 0.556 56.937 56.400 -0.032 0.000 0.812 42 E CB -0.254 29.425 29.700 -0.035 0.000 0.777 42 E HN 0.452 nan 8.360 nan 0.000 0.455 43 I N 1.215 121.753 120.570 -0.054 0.000 2.399 43 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 43 I C 2.885 178.986 176.117 -0.026 0.000 1.146 43 I CA 0.951 62.217 61.300 -0.057 0.000 1.412 43 I CB -0.252 37.693 38.000 -0.090 0.000 1.076 43 I HN 0.144 nan 8.210 nan 0.000 0.432 44 R N 0.749 121.236 120.500 -0.021 0.000 2.051 44 R HA 0.008 4.348 4.340 -0.000 0.000 0.225 44 R C 2.273 178.576 176.300 0.006 0.000 1.155 44 R CA 1.629 57.727 56.100 -0.003 0.000 0.945 44 R CB -0.514 29.783 30.300 -0.005 0.000 0.840 44 R HN 0.343 nan 8.270 nan 0.000 0.432 45 A N 0.446 123.266 122.820 0.000 0.000 2.119 45 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 45 A C 2.119 179.708 177.584 0.008 0.000 1.153 45 A CA 0.865 52.904 52.037 0.003 0.000 0.692 45 A CB -0.316 18.684 19.000 -0.001 0.000 0.799 45 A HN 0.333 nan 8.150 nan 0.000 0.458 46 M N -0.872 118.733 119.600 0.008 0.000 2.077 46 M HA -0.011 4.469 4.480 -0.000 0.000 0.261 46 M C 1.976 178.297 176.300 0.035 0.000 1.070 46 M CA 1.633 56.942 55.300 0.016 0.000 1.125 46 M CB -0.220 32.386 32.600 0.009 0.000 1.339 46 M HN 0.422 nan 8.290 nan 0.000 0.409 47 I N 0.494 121.097 120.570 0.054 0.000 2.399 47 I HA -0.365 3.805 4.170 -0.000 0.000 0.254 47 I C 1.303 177.444 176.117 0.039 0.000 1.146 47 I CA 1.304 62.653 61.300 0.082 0.000 1.412 47 I CB -0.256 37.807 38.000 0.106 0.000 1.076 47 I HN 0.372 nan 8.210 nan 0.000 0.432 48 D N 0.761 121.176 120.400 0.025 0.000 2.162 48 D HA -0.113 4.526 4.640 -0.000 0.000 0.205 48 D C 2.417 178.724 176.300 0.012 0.000 0.964 48 D CA 1.445 55.454 54.000 0.014 0.000 0.847 48 D CB -0.243 40.564 40.800 0.011 0.000 0.988 48 D HN 0.300 nan 8.370 nan 0.000 0.480 49 K N 1.465 121.873 120.400 0.013 0.000 2.074 49 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 49 K C 2.072 178.676 176.600 0.007 0.000 1.048 49 K CA 1.546 57.839 56.287 0.010 0.000 0.926 49 K CB -1.289 31.217 32.500 0.010 0.000 0.713 49 K HN 0.414 nan 8.250 nan 0.000 0.444 50 I N -1.382 119.190 120.570 0.004 0.000 2.500 50 I HA -0.021 4.149 4.170 -0.000 0.000 0.252 50 I C 2.665 178.769 176.117 -0.021 0.000 1.142 50 I CA 1.728 63.015 61.300 -0.021 0.000 1.451 50 I CB -0.019 37.960 38.000 -0.036 0.000 1.093 50 I HN 0.366 nan 8.210 nan 0.000 0.430 51 S N 1.301 116.996 115.700 -0.008 0.000 2.345 51 S HA -0.178 4.292 4.470 -0.000 0.000 0.219 51 S C 2.007 176.617 174.600 0.016 0.000 1.031 51 S CA 1.791 59.992 58.200 0.001 0.000 0.984 51 S CB -1.539 61.660 63.200 -0.002 0.000 0.874 51 S HN 0.587 nan 8.310 nan 0.000 0.451 52 D N 1.340 121.748 120.400 0.014 0.000 2.220 52 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 52 D C 1.955 178.271 176.300 0.028 0.000 1.001 52 D CA 1.866 55.877 54.000 0.018 0.000 0.875 52 D CB -0.830 39.978 40.800 0.014 0.000 0.921 52 D HN 0.501 nan 8.370 nan 0.000 0.454 53 N N -0.484 118.234 118.700 0.030 0.000 2.135 53 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 53 N C 2.194 177.756 175.510 0.086 0.000 1.027 53 N CA 1.422 54.499 53.050 0.046 0.000 0.849 53 N CB -0.322 38.183 38.487 0.030 0.000 1.002 53 N HN 0.370 nan 8.380 nan 0.000 0.425 54 V N 1.392 121.375 119.914 0.115 0.000 2.324 54 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 54 V C 1.450 177.598 176.094 0.090 0.000 1.060 54 V CA 1.853 64.268 62.300 0.191 0.000 1.042 54 V CB -0.705 31.257 31.823 0.232 0.000 0.650 54 V HN 0.223 nan 8.190 nan 0.000 0.450 55 D N 0.359 120.794 120.400 0.057 0.000 2.228 55 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 55 D C 2.051 178.374 176.300 0.037 0.000 0.988 55 D CA 1.588 55.609 54.000 0.035 0.000 0.864 55 D CB -0.224 40.591 40.800 0.025 0.000 0.928 55 D HN 0.517 nan 8.370 nan 0.000 0.469 56 A N 0.070 122.919 122.820 0.048 0.000 1.984 56 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 56 A C 2.208 179.829 177.584 0.061 0.000 1.173 56 A CA 1.037 53.102 52.037 0.047 0.000 0.673 56 A CB -0.619 18.406 19.000 0.043 0.000 0.830 56 A HN 0.196 nan 8.150 nan 0.000 0.453 57 V N -1.016 118.946 119.914 0.080 0.000 3.541 57 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 57 V C 2.119 178.247 176.094 0.056 0.000 1.215 57 V CA 2.334 64.688 62.300 0.091 0.000 1.176 57 V CB -1.537 30.366 31.823 0.132 0.000 0.854 57 V HN 0.588 nan 8.190 nan 0.000 0.496 58 K N -0.057 120.366 120.400 0.038 0.000 2.159 58 K HA 0.343 4.663 4.320 -0.000 0.000 0.210 58 K C 2.513 179.142 176.600 0.048 0.000 1.026 58 K CA 1.637 57.930 56.287 0.011 0.000 0.959 58 K CB -1.038 31.458 32.500 -0.006 0.000 0.890 58 K HN 0.640 nan 8.250 nan 0.000 0.459 59 K N 0.880 121.304 120.400 0.041 0.000 1.971 59 K HA -0.152 4.168 4.320 -0.000 0.000 0.221 59 K C 2.763 179.399 176.600 0.059 0.000 1.050 59 K CA 3.320 59.633 56.287 0.043 0.000 0.967 59 K CB -1.798 30.720 32.500 0.029 0.000 0.733 59 K HN 0.765 nan 8.250 nan 0.000 0.445 60 K N 0.814 121.248 120.400 0.056 0.000 2.107 60 K HA -0.276 4.043 4.320 -0.000 0.000 0.211 60 K C 2.142 178.777 176.600 0.057 0.000 1.049 60 K CA 2.368 58.683 56.287 0.046 0.000 0.927 60 K CB -1.334 31.191 32.500 0.042 0.000 0.714 60 K HN 0.818 nan 8.250 nan 0.000 0.452 61 H N 0.776 119.848 119.070 0.003 0.000 2.387 61 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 61 H C 2.440 177.771 175.328 0.005 0.000 1.090 61 H CA 2.363 58.413 56.048 0.003 0.000 1.332 61 H CB -0.294 29.463 29.762 -0.008 0.000 1.386 61 H HN 0.602 nan 8.280 nan 0.000 0.516 62 S N 0.578 116.413 115.700 0.225 0.000 2.351 62 S HA -0.175 4.295 4.470 -0.000 0.000 0.220 62 S C 1.747 176.379 174.600 0.054 0.000 1.035 62 S CA 1.670 59.961 58.200 0.152 0.000 1.031 62 S CB -0.325 62.928 63.200 0.088 0.000 0.928 62 S HN 0.381 nan 8.310 nan 0.000 0.433 63 D N 1.858 122.273 120.400 0.025 0.000 2.116 63 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 63 D C 1.917 178.200 176.300 -0.027 0.000 0.998 63 D CA 1.453 55.453 54.000 -0.000 0.000 0.836 63 D CB -0.687 40.112 40.800 -0.001 0.000 0.951 63 D HN 0.502 nan 8.370 nan 0.000 0.449 64 I N 0.508 121.039 120.570 -0.064 0.000 2.091 64 I HA -0.253 3.916 4.170 -0.000 0.000 0.240 64 I C 0.976 177.038 176.117 -0.090 0.000 1.046 64 I CA 0.855 62.089 61.300 -0.109 0.000 1.306 64 I CB -0.252 37.617 38.000 -0.218 0.000 1.018 64 I HN -0.014 nan 8.210 nan 0.000 0.404 65 L N 2.157 123.336 121.223 -0.073 0.000 2.454 65 L HA 0.122 4.462 4.340 -0.000 0.000 0.284 65 L C -0.045 176.818 176.870 -0.013 0.000 1.139 65 L CA 0.050 54.872 54.840 -0.029 0.000 0.911 65 L CB -0.790 41.292 42.059 0.040 0.000 1.262 65 L HN 0.432 nan 8.230 nan 0.000 0.453 75 K N 1.323 121.710 120.400 -0.022 0.000 2.152 75 K HA 0.153 4.472 4.320 -0.000 0.000 0.206 75 K C 2.036 178.632 176.600 -0.007 0.000 1.048 75 K CA 3.535 59.808 56.287 -0.023 0.000 0.933 75 K CB -1.761 30.726 32.500 -0.021 0.000 0.721 75 K HN 1.612 nan 8.250 nan 0.000 0.447 76 E N 1.229 121.429 120.200 -0.001 0.000 2.060 76 E HA -0.102 4.248 4.350 -0.000 0.000 0.189 76 E C 2.009 178.616 176.600 0.012 0.000 0.974 76 E CA 0.976 57.380 56.400 0.007 0.000 0.808 76 E CB -0.479 29.225 29.700 0.006 0.000 0.768 76 E HN 0.824 nan 8.360 nan 0.000 0.453 77 E N -0.383 119.824 120.200 0.010 0.000 2.171 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 77 E C 2.172 178.789 176.600 0.027 0.000 0.997 77 E CA 1.318 57.728 56.400 0.017 0.000 0.810 77 E CB -0.138 29.569 29.700 0.013 0.000 0.738 77 E HN 0.463 nan 8.360 nan 0.000 0.467 78 L N 1.035 122.274 121.223 0.026 0.000 2.068 78 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 78 L C 2.522 179.429 176.870 0.060 0.000 1.076 78 L CA 2.272 57.139 54.840 0.045 0.000 0.753 78 L CB -0.447 41.629 42.059 0.028 0.000 0.910 78 L HN 0.067 nan 8.230 nan 0.000 0.439 79 E N 0.093 120.320 120.200 0.046 0.000 2.204 79 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 79 E C 1.981 178.610 176.600 0.049 0.000 0.990 79 E CA 1.582 58.013 56.400 0.051 0.000 0.821 79 E CB -1.297 28.425 29.700 0.037 0.000 0.750 79 E HN 0.754 nan 8.360 nan 0.000 0.477 80 E N 0.704 120.929 120.200 0.041 0.000 2.028 80 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 80 E C 2.235 178.861 176.600 0.044 0.000 0.984 80 E CA 1.011 57.433 56.400 0.036 0.000 0.800 80 E CB -0.721 28.995 29.700 0.027 0.000 0.758 80 E HN 0.542 nan 8.360 nan 0.000 0.448 81 L N -0.705 120.551 121.223 0.054 0.000 2.043 81 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 81 L C 3.026 179.949 176.870 0.088 0.000 1.075 81 L CA 1.836 56.716 54.840 0.067 0.000 0.752 81 L CB -0.395 41.714 42.059 0.082 0.000 0.891 81 L HN 0.368 nan 8.230 nan 0.000 0.432 82 M N -1.748 117.920 119.600 0.113 0.000 2.476 82 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 82 M C 2.075 178.428 176.300 0.088 0.000 1.079 82 M CA 1.162 56.561 55.300 0.165 0.000 1.104 82 M CB -0.204 32.505 32.600 0.183 0.000 1.409 82 M HN 0.159 nan 8.290 nan 0.000 0.467 83 T N -0.091 114.495 114.554 0.053 0.000 2.939 83 T HA -0.067 4.283 4.350 -0.000 0.000 0.254 83 T C 0.949 175.652 174.700 0.006 0.000 1.041 83 T CA 1.140 63.257 62.100 0.028 0.000 1.142 83 T CB -0.014 68.872 68.868 0.029 0.000 0.874 83 T HN 0.288 nan 8.240 nan 0.000 0.452 84 D N 1.075 121.479 120.400 0.007 0.000 2.106 84 D HA -0.083 4.557 4.640 -0.000 0.000 0.191 84 D C 1.881 178.159 176.300 -0.036 0.000 0.997 84 D CA 1.217 55.213 54.000 -0.006 0.000 0.834 84 D CB -0.203 40.598 40.800 0.001 0.000 0.956 84 D HN 0.375 nan 8.370 nan 0.000 0.448 85 I N 0.178 120.705 120.570 -0.070 0.000 2.264 85 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 85 I C 2.701 178.702 176.117 -0.194 0.000 1.111 85 I CA 1.600 62.788 61.300 -0.187 0.000 1.382 85 I CB -0.330 37.456 38.000 -0.357 0.000 1.060 85 I HN 0.072 nan 8.210 nan 0.000 0.418 86 K N 0.955 121.281 120.400 -0.123 0.000 2.097 86 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 86 K C 2.428 179.012 176.600 -0.027 0.000 1.050 86 K CA 1.690 57.934 56.287 -0.072 0.000 0.938 86 K CB -1.260 31.228 32.500 -0.020 0.000 0.718 86 K HN 0.468 nan 8.250 nan 0.000 0.442 87 R N 0.259 120.748 120.500 -0.017 0.000 2.046 87 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 87 R C 2.770 179.073 176.300 0.005 0.000 1.179 87 R CA 2.018 58.118 56.100 -0.001 0.000 0.952 87 R CB -1.670 28.630 30.300 0.001 0.000 0.843 87 R HN 0.495 nan 8.270 nan 0.000 0.439 88 T N 0.952 115.506 114.554 0.001 0.000 2.760 88 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 88 T C 2.251 176.976 174.700 0.043 0.000 1.047 88 T CA 1.792 63.899 62.100 0.011 0.000 1.139 88 T CB -0.625 68.246 68.868 0.005 0.000 0.855 88 T HN 0.719 nan 8.240 nan 0.000 0.471 89 A N 2.541 125.395 122.820 0.057 0.000 1.865 89 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 89 A C 2.294 179.960 177.584 0.136 0.000 1.191 89 A CA 1.713 53.863 52.037 0.188 0.000 0.623 89 A CB -0.704 18.381 19.000 0.141 0.000 0.826 89 A HN 0.479 nan 8.150 nan 0.000 0.444 90 N N -0.384 118.355 118.700 0.066 0.000 2.223 90 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 90 N C 1.708 177.210 175.510 -0.014 0.000 1.016 90 N CA 1.498 54.564 53.050 0.027 0.000 0.863 90 N CB -0.260 38.240 38.487 0.021 0.000 0.983 90 N HN 0.666 nan 8.380 nan 0.000 0.429 91 K N 1.285 121.679 120.400 -0.011 0.000 1.977 91 K HA -0.127 4.193 4.320 -0.000 0.000 0.218 91 K C 1.962 178.521 176.600 -0.068 0.000 1.051 91 K CA 1.424 57.695 56.287 -0.027 0.000 0.953 91 K CB -0.279 32.212 32.500 -0.015 0.000 0.727 91 K HN -0.159 nan 8.250 nan 0.000 0.445 92 V N 1.165 121.027 119.914 -0.086 0.000 2.380 92 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 92 V C 2.473 178.357 176.094 -0.350 0.000 1.063 92 V CA 2.264 64.440 62.300 -0.207 0.000 1.055 92 V CB -0.577 31.114 31.823 -0.219 0.000 0.657 92 V HN 0.397 nan 8.190 nan 0.000 0.455 93 R N -0.274 120.039 120.500 -0.311 0.000 2.285 93 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 93 R C 2.015 178.229 176.300 -0.143 0.000 1.068 93 R CA 1.180 57.106 56.100 -0.290 0.000 1.004 93 R CB -0.257 29.977 30.300 -0.111 0.000 0.873 93 R HN 0.581 nan 8.270 nan 0.000 0.467 94 G N -0.176 108.561 108.800 -0.106 0.000 2.662 94 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.207 94 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.207 94 G C 0.844 175.715 174.900 -0.048 0.000 1.154 94 G CA -0.205 44.862 45.100 -0.055 0.000 0.837 94 G HN 0.175 nan 8.290 nan 0.000 0.580 95 K N 0.435 120.797 120.400 -0.064 0.000 2.286 95 K HA 0.031 4.350 4.320 -0.000 0.000 0.203 95 K C 2.247 178.829 176.600 -0.030 0.000 1.045 95 K CA 0.469 56.726 56.287 -0.050 0.000 0.935 95 K CB -0.186 32.274 32.500 -0.066 0.000 0.737 95 K HN 0.236 nan 8.250 nan 0.000 0.460 96 L N 1.024 122.219 121.223 -0.048 0.000 2.072 96 L HA -0.176 4.163 4.340 -0.000 0.000 0.205 96 L C 2.948 179.894 176.870 0.125 0.000 1.079 96 L CA 1.824 56.696 54.840 0.053 0.000 0.752 96 L CB -0.911 41.114 42.059 -0.057 0.000 0.906 96 L HN 0.240 nan 8.230 nan 0.000 0.436 97 K N -0.053 120.372 120.400 0.042 0.000 2.057 97 K HA -0.163 4.156 4.320 -0.000 0.000 0.207 97 K C 1.962 178.564 176.600 0.005 0.000 1.049 97 K CA 1.938 58.239 56.287 0.023 0.000 0.931 97 K CB -1.608 30.893 32.500 0.003 0.000 0.714 97 K HN 0.324 nan 8.250 nan 0.000 0.440 98 T N 1.211 115.769 114.554 0.007 0.000 2.597 98 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 98 T C 1.993 176.702 174.700 0.014 0.000 1.053 98 T CA 1.781 63.885 62.100 0.006 0.000 1.165 98 T CB -0.379 68.493 68.868 0.007 0.000 0.863 98 T HN 0.443 nan 8.240 nan 0.000 0.427 99 I N 0.749 121.351 120.570 0.052 0.000 2.099 99 I HA -0.220 3.950 4.170 -0.000 0.000 0.239 99 I C 2.805 178.880 176.117 -0.070 0.000 1.066 99 I CA 1.777 63.131 61.300 0.090 0.000 1.324 99 I CB -0.512 37.628 38.000 0.233 0.000 1.037 99 I HN 0.402 nan 8.210 nan 0.000 0.401 100 E N 1.061 121.138 120.200 -0.205 0.000 2.169 100 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 100 E C 2.254 178.707 176.600 -0.244 0.000 1.016 100 E CA 2.355 58.474 56.400 -0.468 0.000 0.817 100 E CB -0.114 29.393 29.700 -0.323 0.000 0.736 100 E HN 0.477 nan 8.360 nan 0.000 0.462 101 L N 0.093 121.240 121.223 -0.127 0.000 2.084 101 L HA -0.003 4.337 4.340 -0.000 0.000 0.202 101 L C 2.169 178.989 176.870 -0.083 0.000 1.074 101 L CA 2.052 56.839 54.840 -0.089 0.000 0.757 101 L CB -1.784 40.243 42.059 -0.054 0.000 0.918 101 L HN 0.249 nan 8.230 nan 0.000 0.444 102 N N -0.156 118.507 118.700 -0.062 0.000 2.060 102 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 102 N C 1.906 177.359 175.510 -0.095 0.000 1.028 102 N CA 1.638 54.652 53.050 -0.059 0.000 0.861 102 N CB -0.318 38.159 38.487 -0.017 0.000 1.029 102 N HN 0.647 nan 8.380 nan 0.000 0.428 103 I N 1.371 121.873 120.570 -0.113 0.000 2.069 103 I HA -0.318 3.852 4.170 -0.000 0.000 0.237 103 I C 2.420 178.458 176.117 -0.132 0.000 1.053 103 I CA 1.455 62.669 61.300 -0.143 0.000 1.311 103 I CB -0.276 37.617 38.000 -0.179 0.000 1.030 103 I HN 0.227 nan 8.210 nan 0.000 0.398 104 E N -0.098 120.021 120.200 -0.135 0.000 2.070 104 E HA -0.359 3.991 4.350 -0.000 0.000 0.197 104 E C 2.413 178.959 176.600 -0.090 0.000 1.004 104 E CA 2.166 58.499 56.400 -0.111 0.000 0.805 104 E CB -0.168 29.469 29.700 -0.105 0.000 0.744 104 E HN 0.594 nan 8.360 nan 0.000 0.451 105 Q N 0.807 120.555 119.800 -0.087 0.000 2.083 105 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 105 Q C 1.602 177.549 176.000 -0.089 0.000 0.969 105 Q CA 1.568 57.325 55.803 -0.077 0.000 0.838 105 Q CB -0.667 28.029 28.738 -0.070 0.000 0.900 105 Q HN 0.359 nan 8.270 nan 0.000 0.436 106 E N 0.476 120.611 120.200 -0.108 0.000 2.526 106 E HA 0.167 4.516 4.350 -0.000 0.000 0.198 106 E C 0.819 177.349 176.600 -0.117 0.000 1.091 106 E CA 0.248 56.570 56.400 -0.131 0.000 0.880 106 E CB -0.159 29.437 29.700 -0.173 0.000 0.873 106 E HN 0.811 nan 8.360 nan 0.000 0.527 114 A N 0.469 123.296 122.820 0.012 0.000 1.997 114 A HA 0.318 4.638 4.320 -0.000 0.000 0.198 114 A C 1.123 178.723 177.584 0.028 0.000 1.449 114 A CA 0.794 52.844 52.037 0.021 0.000 0.908 114 A CB -0.529 18.488 19.000 0.029 0.000 0.984 114 A HN 0.658 nan 8.150 nan 0.000 0.487 115 D N 0.194 120.619 120.400 0.041 0.000 2.264 115 D HA -0.103 4.536 4.640 -0.000 0.000 0.208 115 D C 1.799 178.074 176.300 -0.041 0.000 0.966 115 D CA 0.975 54.998 54.000 0.039 0.000 0.864 115 D CB -0.060 40.810 40.800 0.115 0.000 0.933 115 D HN 0.405 nan 8.370 nan 0.000 0.499 116 L N 0.752 121.947 121.223 -0.047 0.000 1.988 116 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 116 L C 2.301 179.122 176.870 -0.082 0.000 1.071 116 L CA 1.469 56.247 54.840 -0.104 0.000 0.744 116 L CB -0.244 41.763 42.059 -0.086 0.000 0.893 116 L HN -0.199 nan 8.230 nan 0.000 0.433 117 R N 0.300 120.781 120.500 -0.032 0.000 2.170 117 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 117 R C 1.943 178.256 176.300 0.021 0.000 1.145 117 R CA 1.946 58.044 56.100 -0.004 0.000 0.984 117 R CB -0.999 29.307 30.300 0.010 0.000 0.869 117 R HN 0.600 nan 8.270 nan 0.000 0.455 118 I N 0.182 120.768 120.570 0.027 0.000 2.076 118 I HA -0.340 3.830 4.170 -0.000 0.000 0.237 118 I C 2.453 178.614 176.117 0.072 0.000 1.059 118 I CA 1.803 63.155 61.300 0.087 0.000 1.317 118 I CB -0.344 37.746 38.000 0.149 0.000 1.037 118 I HN 0.194 nan 8.210 nan 0.000 0.398 119 R N 0.966 121.390 120.500 -0.126 0.000 2.122 119 R HA -0.280 4.060 4.340 -0.000 0.000 0.236 119 R C 2.623 178.974 176.300 0.085 0.000 1.129 119 R CA 2.594 58.563 56.100 -0.219 0.000 0.925 119 R CB -1.094 28.773 30.300 -0.721 0.000 0.850 119 R HN 0.363 nan 8.270 nan 0.000 0.431 120 K N 0.563 120.974 120.400 0.020 0.000 2.144 120 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 120 K C 2.139 178.842 176.600 0.171 0.000 1.047 120 K CA 2.451 58.789 56.287 0.085 0.000 0.927 120 K CB -1.623 30.891 32.500 0.023 0.000 0.716 120 K HN 0.369 nan 8.250 nan 0.000 0.454 121 T N 0.395 115.033 114.554 0.139 0.000 2.614 121 T HA -0.152 4.198 4.350 -0.000 0.000 0.263 121 T C 2.188 176.996 174.700 0.180 0.000 1.055 121 T CA 1.392 63.577 62.100 0.142 0.000 1.162 121 T CB -0.207 68.731 68.868 0.117 0.000 0.863 121 T HN 0.613 nan 8.240 nan 0.000 0.414 122 Q N -0.245 119.700 119.800 0.241 0.000 2.077 122 Q HA -0.188 4.151 4.340 -0.000 0.000 0.206 122 Q C 2.083 178.213 176.000 0.216 0.000 0.989 122 Q CA 1.835 57.795 55.803 0.262 0.000 0.853 122 Q CB -0.555 28.436 28.738 0.421 0.000 0.907 122 Q HN 0.696 nan 8.270 nan 0.000 0.418 123 Y N 1.129 121.540 120.300 0.185 0.000 2.193 123 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 123 Y C 2.658 178.605 175.900 0.079 0.000 1.166 123 Y CA 1.861 60.034 58.100 0.122 0.000 1.181 123 Y CB -0.321 38.206 38.460 0.111 0.000 0.976 123 Y HN 0.016 nan 8.280 nan 0.000 0.520 124 S N -1.271 114.483 115.700 0.090 0.000 2.371 124 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 124 S C 1.939 176.512 174.600 -0.045 0.000 1.029 124 S CA 1.607 59.805 58.200 -0.003 0.000 0.978 124 S CB -0.609 62.650 63.200 0.098 0.000 0.833 124 S HN 0.645 nan 8.310 nan 0.000 0.466 125 T N 3.374 117.933 114.554 0.008 0.000 2.588 125 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 125 T C 1.767 176.455 174.700 -0.020 0.000 1.069 125 T CA 1.435 63.541 62.100 0.011 0.000 1.172 125 T CB -0.491 68.403 68.868 0.044 0.000 0.863 125 T HN 0.218 nan 8.240 nan 0.000 0.408 126 I N 1.422 121.974 120.570 -0.031 0.000 2.121 126 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 126 I C 2.759 178.822 176.117 -0.090 0.000 1.047 126 I CA 1.594 62.859 61.300 -0.059 0.000 1.308 126 I CB -1.518 36.431 38.000 -0.085 0.000 1.015 126 I HN 0.271 nan 8.210 nan 0.000 0.410 127 S N -0.182 115.378 115.700 -0.233 0.000 2.359 127 S HA -0.258 4.211 4.470 -0.000 0.000 0.224 127 S C 2.468 177.048 174.600 -0.033 0.000 1.035 127 S CA 2.369 60.415 58.200 -0.256 0.000 1.018 127 S CB -0.221 62.628 63.200 -0.584 0.000 0.876 127 S HN 0.533 nan 8.310 nan 0.000 0.448 128 R N 0.682 121.162 120.500 -0.033 0.000 2.062 128 R HA 0.054 4.394 4.340 -0.000 0.000 0.231 128 R C 2.541 178.860 176.300 0.032 0.000 1.136 128 R CA 2.392 58.499 56.100 0.012 0.000 0.948 128 R CB -2.006 28.297 30.300 0.004 0.000 0.845 128 R HN 0.683 nan 8.270 nan 0.000 0.430 129 K N 0.045 120.463 120.400 0.031 0.000 2.362 129 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 129 K C 1.896 178.533 176.600 0.063 0.000 1.045 129 K CA 1.624 57.931 56.287 0.034 0.000 0.936 129 K CB -1.001 31.518 32.500 0.030 0.000 0.747 129 K HN 0.631 nan 8.250 nan 0.000 0.467 130 F N 0.449 120.364 119.950 -0.058 0.000 2.094 130 F HA -0.028 4.498 4.527 -0.000 0.000 0.291 130 F C 2.194 177.969 175.800 -0.042 0.000 1.109 130 F CA 1.277 59.243 58.000 -0.056 0.000 1.221 130 F CB -0.148 38.807 39.000 -0.074 0.000 1.014 130 F HN -0.068 nan 8.300 nan 0.000 0.473 131 V N 0.997 120.917 119.914 0.010 0.000 2.546 131 V HA -0.297 3.823 4.120 -0.000 0.000 0.254 131 V C 2.624 178.646 176.094 -0.120 0.000 1.076 131 V CA 2.262 64.510 62.300 -0.087 0.000 1.087 131 V CB -1.963 29.872 31.823 0.020 0.000 0.674 131 V HN 0.575 nan 8.190 nan 0.000 0.470 132 E N -0.064 120.088 120.200 -0.080 0.000 2.015 132 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 132 E C 2.283 178.822 176.600 -0.101 0.000 0.991 132 E CA 1.763 58.124 56.400 -0.066 0.000 0.802 132 E CB -0.972 28.709 29.700 -0.032 0.000 0.759 132 E HN 0.396 nan 8.360 nan 0.000 0.447 133 V N 0.608 120.443 119.914 -0.133 0.000 2.392 133 V HA -0.281 3.838 4.120 -0.000 0.000 0.249 133 V C 2.659 178.640 176.094 -0.187 0.000 1.059 133 V CA 2.079 64.296 62.300 -0.138 0.000 1.051 133 V CB -0.478 31.260 31.823 -0.142 0.000 0.658 133 V HN 0.481 nan 8.190 nan 0.000 0.455 134 M N -0.170 119.219 119.600 -0.352 0.000 2.419 134 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 134 M C 2.360 178.582 176.300 -0.130 0.000 1.082 134 M CA 1.574 56.670 55.300 -0.341 0.000 1.119 134 M CB -1.592 30.639 32.600 -0.615 0.000 1.398 134 M HN 0.524 nan 8.290 nan 0.000 0.453 135 S N 0.452 116.089 115.700 -0.106 0.000 2.325 135 S HA -0.154 4.316 4.470 -0.000 0.000 0.214 135 S C 1.812 176.398 174.600 -0.024 0.000 1.031 135 S CA 1.713 59.883 58.200 -0.050 0.000 0.972 135 S CB -0.727 62.444 63.200 -0.047 0.000 0.908 135 S HN 0.356 nan 8.310 nan 0.000 0.453 136 D N -0.280 120.104 120.400 -0.027 0.000 2.347 136 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 136 D C 1.537 177.838 176.300 0.002 0.000 1.020 136 D CA 2.315 56.305 54.000 -0.016 0.000 0.875 136 D CB -0.434 40.359 40.800 -0.011 0.000 0.928 136 D HN 0.645 nan 8.370 nan 0.000 0.454 137 Y N 0.056 120.297 120.300 -0.100 0.000 2.184 137 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 137 Y C 2.616 178.459 175.900 -0.094 0.000 1.129 137 Y CA 2.745 60.789 58.100 -0.093 0.000 1.144 137 Y CB -0.990 37.410 38.460 -0.099 0.000 0.995 137 Y HN 0.135 nan 8.280 nan 0.000 0.513 138 N N -0.813 117.959 118.700 0.120 0.000 2.334 138 N HA -0.224 4.516 4.740 -0.000 0.000 0.187 138 N C 1.816 177.267 175.510 -0.098 0.000 1.016 138 N CA 1.886 54.955 53.050 0.031 0.000 0.879 138 N CB -1.307 37.199 38.487 0.031 0.000 0.965 138 N HN 0.544 nan 8.380 nan 0.000 0.438 139 T N -1.424 113.061 114.554 -0.115 0.000 2.735 139 T HA 0.066 4.416 4.350 -0.000 0.000 0.256 139 T C 2.674 177.242 174.700 -0.220 0.000 1.042 139 T CA 2.632 64.645 62.100 -0.144 0.000 1.147 139 T CB -1.001 67.805 68.868 -0.102 0.000 0.865 139 T HN 0.692 nan 8.240 nan 0.000 0.421 140 T N 0.977 115.380 114.554 -0.251 0.000 2.620 140 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 140 T C 2.132 176.597 174.700 -0.393 0.000 1.044 140 T CA 3.335 65.254 62.100 -0.301 0.000 1.161 140 T CB -1.355 67.316 68.868 -0.328 0.000 0.862 140 T HN 0.570 nan 8.240 nan 0.000 0.438 141 Q N 0.274 119.794 119.800 -0.468 0.000 1.889 141 Q HA 0.279 4.619 4.340 -0.000 0.000 0.211 141 Q C 2.926 178.706 176.000 -0.367 0.000 0.988 141 Q CA 3.166 58.716 55.803 -0.422 0.000 0.861 141 Q CB -1.589 26.923 28.738 -0.375 0.000 0.922 141 Q HN 1.319 nan 8.270 nan 0.000 0.425 142 I N 1.499 121.886 120.570 -0.305 0.000 2.087 142 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 142 I C 0.988 176.775 176.117 -0.549 0.000 1.054 142 I CA 2.331 63.441 61.300 -0.317 0.000 1.311 142 I CB -1.113 36.763 38.000 -0.207 0.000 1.024 142 I HN 0.586 nan 8.210 nan 0.000 0.402 143 D N -0.008 120.116 120.400 -0.459 0.000 2.479 143 D HA 0.435 5.075 4.640 -0.000 0.000 0.218 143 D C -0.493 175.553 176.300 -0.423 0.000 1.131 143 D CA -0.377 53.317 54.000 -0.510 0.000 0.916 143 D CB -0.453 40.194 40.800 -0.254 0.000 1.022 143 D HN 0.546 nan 8.370 nan 0.000 0.515 144 Y N 0.213 120.462 120.300 -0.086 0.000 3.225 144 Y HA -0.203 4.346 4.550 -0.000 0.000 0.366 144 Y C 1.879 177.719 175.900 -0.099 0.000 1.207 144 Y CA 0.367 58.411 58.100 -0.093 0.000 1.570 144 Y CB -0.446 37.998 38.460 -0.027 0.000 1.092 144 Y HN 0.352 nan 8.280 nan 0.000 0.615 145 R N 2.995 123.495 120.500 0.001 0.000 2.538 145 R HA 0.109 4.449 4.340 -0.000 0.000 0.282 145 R C 0.646 176.977 176.300 0.051 0.000 1.009 145 R CA 0.546 56.642 56.100 -0.007 0.000 1.063 145 R CB -0.895 29.399 30.300 -0.011 0.000 0.945 145 R HN 0.853 nan 8.270 nan 0.000 0.414 146 D N -0.681 119.735 120.400 0.026 0.000 2.876 146 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 146 D C -0.416 175.907 176.300 0.040 0.000 1.014 146 D CA 0.870 54.888 54.000 0.030 0.000 1.012 146 D CB -0.774 40.045 40.800 0.032 0.000 1.080 146 D HN 0.751 nan 8.370 nan 0.000 0.438 147 R N -0.008 120.527 120.500 0.059 0.000 3.033 147 R HA -0.154 4.186 4.340 -0.000 0.000 0.215 147 R C 1.229 177.551 176.300 0.036 0.000 0.815 147 R CA 0.865 57.002 56.100 0.062 0.000 1.002 147 R CB -0.217 30.108 30.300 0.041 0.000 0.962 147 R HN 0.431 nan 8.270 nan 0.000 0.382 148 C N 1.966 121.288 119.300 0.036 0.000 2.674 148 C HA 0.072 4.532 4.460 -0.000 0.000 0.276 148 C C 1.234 176.235 174.990 0.018 0.000 1.300 148 C CA 0.513 59.544 59.018 0.021 0.000 1.732 148 C CB -0.362 27.387 27.740 0.016 0.000 2.076 148 C HN 0.785 nan 8.230 nan 0.000 0.548 149 K N 1.559 121.973 120.400 0.024 0.000 2.586 149 K HA 0.422 4.741 4.320 -0.000 0.000 0.280 149 K C 0.514 177.121 176.600 0.011 0.000 0.972 149 K CA 0.800 57.098 56.287 0.019 0.000 1.040 149 K CB -0.439 32.075 32.500 0.023 0.000 0.870 149 K HN 0.685 nan 8.250 nan 0.000 0.497 150 A N 1.631 124.455 122.820 0.008 0.000 2.475 150 A HA 0.547 4.867 4.320 -0.000 0.000 0.239 150 A C 1.496 179.081 177.584 0.003 0.000 1.087 150 A CA 0.647 52.687 52.037 0.005 0.000 0.779 150 A CB -0.487 18.515 19.000 0.004 0.000 1.036 150 A HN 2.076 nan 8.150 nan 0.000 0.506 151 R N 0.000 120.501 120.500 0.001 0.000 2.786 151 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 151 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 151 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 151 R HN 0.000 nan 8.270 nan 0.000 0.535