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 1xk8_1_C DATA FIRST_RESID 40 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTDFVRSVHP YEVAEVIALP VEQGNFPYLQ DATA SEQUENCE WVRQVTE 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 40 Y HA 0.000 nan 4.550 nan 0.000 0.201 40 Y C 0.000 175.974 175.900 0.123 0.000 1.272 40 Y CA 0.000 58.255 58.100 0.258 0.000 1.940 40 Y CB 0.000 38.665 38.460 0.342 0.000 1.050 41 V N 8.296 127.889 119.914 -0.535 0.000 2.427 41 V HA 0.273 4.393 4.120 0.000 0.000 0.268 41 V C -2.054 173.484 176.094 -0.927 0.000 1.046 41 V CA -1.679 60.308 62.300 -0.522 0.000 0.970 41 V CB 0.772 32.423 31.823 -0.287 0.000 1.001 41 V HN 0.561 nan 8.190 nan 0.000 0.476 42 P HA 0.101 nan 4.420 nan 0.000 0.261 42 P C 0.980 178.167 177.300 -0.189 0.000 1.173 42 P CA 1.437 64.380 63.100 -0.262 0.000 0.760 42 P CB 0.426 32.094 31.700 -0.052 0.000 0.783 43 G N 2.615 111.398 108.800 -0.029 0.000 2.162 43 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 43 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 43 G C 1.015 175.917 174.900 0.004 0.000 0.976 43 G CA 0.577 45.697 45.100 0.033 0.000 0.655 43 G HN 0.600 nan 8.290 nan 0.000 0.533 44 S N -1.692 113.966 115.700 -0.070 0.000 2.528 44 S HA 0.509 4.979 4.470 0.000 0.000 0.219 44 S C 0.818 175.463 174.600 0.075 0.000 0.985 44 S CA 0.690 58.867 58.200 -0.039 0.000 0.914 44 S CB 0.779 63.901 63.200 -0.130 0.000 0.776 44 S HN 0.779 nan 8.310 nan 0.000 0.526 45 V N 1.816 121.853 119.914 0.205 0.000 2.547 45 V HA 0.624 4.744 4.120 0.000 0.000 0.299 45 V C -0.182 175.986 176.094 0.124 0.000 1.040 45 V CA -0.479 61.916 62.300 0.159 0.000 0.913 45 V CB 1.793 33.730 31.823 0.191 0.000 0.992 45 V HN 0.363 nan 8.190 nan 0.000 0.449 46 S N 2.093 117.831 115.700 0.063 0.000 2.599 46 S HA 0.833 5.303 4.470 0.000 0.000 0.294 46 S C -0.367 174.242 174.600 0.015 0.000 1.094 46 S CA -0.512 57.717 58.200 0.048 0.000 0.931 46 S CB 1.928 65.147 63.200 0.033 0.000 1.093 46 S HN 1.027 nan 8.310 nan 0.000 0.488 47 A N 1.406 124.224 122.820 -0.004 0.000 2.267 47 A HA 0.767 5.087 4.320 0.000 0.000 0.315 47 A C -0.130 177.357 177.584 -0.162 0.000 1.297 47 A CA -0.644 51.330 52.037 -0.107 0.000 0.865 47 A CB 0.138 19.065 19.000 -0.122 0.000 1.165 47 A HN 0.961 nan 8.150 nan 0.000 0.513 48 A N 2.380 125.088 122.820 -0.186 0.000 2.301 48 A HA 0.772 5.092 4.320 0.000 0.000 0.312 48 A C -0.862 176.582 177.584 -0.232 0.000 1.182 48 A CA -0.316 51.656 52.037 -0.110 0.000 0.826 48 A CB 0.180 19.161 19.000 -0.033 0.000 1.134 48 A HN 0.676 nan 8.150 nan 0.000 0.501 49 F N 1.824 121.797 119.950 0.038 0.000 2.427 49 F HA 0.530 5.057 4.527 0.000 0.000 0.346 49 F C -0.014 175.811 175.800 0.041 0.000 1.120 49 F CA -0.306 57.717 58.000 0.038 0.000 1.033 49 F CB 2.243 41.264 39.000 0.035 0.000 1.126 49 F HN 0.282 nan 8.300 nan 0.000 0.462 50 V N 2.523 122.566 119.914 0.216 0.000 2.577 50 V HA 0.394 4.515 4.120 0.000 0.000 0.303 50 V C -0.311 175.874 176.094 0.151 0.000 1.042 50 V CA -0.791 61.604 62.300 0.158 0.000 0.872 50 V CB 2.049 33.934 31.823 0.104 0.000 0.998 50 V HN 0.717 nan 8.190 nan 0.000 0.423 51 T N 3.746 118.395 114.554 0.159 0.000 2.806 51 T HA 0.473 4.823 4.350 0.000 0.000 0.290 51 T C -0.295 174.486 174.700 0.135 0.000 0.966 51 T CA -0.130 62.061 62.100 0.151 0.000 1.060 51 T CB 0.771 69.739 68.868 0.166 0.000 0.927 51 T HN 0.755 nan 8.240 nan 0.000 0.485 52 C N 5.073 124.389 119.300 0.027 0.000 2.614 52 C HA 0.493 4.954 4.460 0.000 0.000 0.320 52 C C -1.058 173.906 174.990 -0.042 0.000 1.200 52 C CA -1.575 57.354 59.018 -0.148 0.000 1.700 52 C CB 2.236 29.858 27.740 -0.197 0.000 2.275 52 C HN 0.631 nan 8.230 nan 0.000 0.492 53 P HA -0.082 nan 4.420 nan 0.000 0.221 53 P C -0.241 177.089 177.300 0.051 0.000 1.150 53 P CA 1.598 64.751 63.100 0.088 0.000 0.800 53 P CB 0.091 31.847 31.700 0.093 0.000 0.787 54 N N -4.119 114.574 118.700 -0.011 0.000 3.020 54 N HA 0.296 5.036 4.740 0.000 0.000 0.248 54 N C 0.841 176.338 175.510 -0.021 0.000 1.480 54 N CA -0.076 52.974 53.050 -0.000 0.000 0.874 54 N CB -0.389 38.102 38.487 0.006 0.000 1.433 54 N HN -0.213 nan 8.380 nan 0.000 0.530 55 E N -0.510 119.685 120.200 -0.007 0.000 2.072 55 E HA -0.089 4.261 4.350 0.000 0.000 0.191 55 E C 2.010 178.598 176.600 -0.021 0.000 0.985 55 E CA 2.551 58.945 56.400 -0.009 0.000 0.801 55 E CB -1.387 28.314 29.700 0.001 0.000 0.750 55 E HN 0.865 nan 8.360 nan 0.000 0.452 56 K N 0.431 120.819 120.400 -0.021 0.000 2.009 56 K HA 0.019 4.339 4.320 0.000 0.000 0.210 56 K C 2.589 179.163 176.600 -0.043 0.000 1.049 56 K CA 1.531 57.803 56.287 -0.024 0.000 0.929 56 K CB -1.283 31.206 32.500 -0.018 0.000 0.714 56 K HN 0.338 nan 8.250 nan 0.000 0.440 57 V N 0.839 120.711 119.914 -0.069 0.000 2.295 57 V HA -0.183 3.937 4.120 0.000 0.000 0.246 57 V C 2.938 178.959 176.094 -0.121 0.000 1.049 57 V CA 1.930 64.161 62.300 -0.116 0.000 1.024 57 V CB -0.740 30.970 31.823 -0.189 0.000 0.648 57 V HN 0.704 nan 8.190 nan 0.000 0.447 58 A N -0.461 122.295 122.820 -0.107 0.000 1.883 58 A HA -0.268 4.052 4.320 0.000 0.000 0.217 58 A C 2.305 179.864 177.584 -0.042 0.000 1.186 58 A CA 2.090 54.078 52.037 -0.081 0.000 0.624 58 A CB -0.472 18.498 19.000 -0.050 0.000 0.822 58 A HN 0.520 nan 8.150 nan 0.000 0.444 59 K N -0.582 119.800 120.400 -0.029 0.000 2.057 59 K HA -0.169 4.151 4.320 0.000 0.000 0.207 59 K C 2.031 178.627 176.600 -0.007 0.000 1.049 59 K CA 1.613 57.892 56.287 -0.013 0.000 0.931 59 K CB -0.229 32.266 32.500 -0.009 0.000 0.714 59 K HN 0.641 nan 8.250 nan 0.000 0.440 60 E N 0.756 120.948 120.200 -0.014 0.000 2.058 60 E HA -0.184 4.166 4.350 0.000 0.000 0.194 60 E C 2.086 178.707 176.600 0.035 0.000 0.997 60 E CA 1.180 57.582 56.400 0.003 0.000 0.801 60 E CB -0.108 29.585 29.700 -0.012 0.000 0.746 60 E HN 0.265 nan 8.360 nan 0.000 0.450 61 I N 0.850 121.433 120.570 0.022 0.000 2.179 61 I HA -0.271 3.900 4.170 0.000 0.000 0.242 61 I C 2.578 178.745 176.117 0.084 0.000 1.088 61 I CA 0.888 62.244 61.300 0.093 0.000 1.357 61 I CB -0.404 37.606 38.000 0.016 0.000 1.051 61 I HN 0.103 nan 8.210 nan 0.000 0.409 62 A N 1.079 123.915 122.820 0.026 0.000 1.865 62 A HA -0.235 4.085 4.320 0.000 0.000 0.217 62 A C 2.412 179.993 177.584 -0.005 0.000 1.191 62 A CA 1.701 53.742 52.037 0.008 0.000 0.623 62 A CB -0.673 18.328 19.000 0.002 0.000 0.826 62 A HN 0.309 nan 8.150 nan 0.000 0.444 63 R N -0.662 119.838 120.500 0.000 0.000 2.091 63 R HA -0.115 4.225 4.340 0.000 0.000 0.238 63 R C 2.512 178.792 176.300 -0.034 0.000 1.136 63 R CA 1.257 57.351 56.100 -0.010 0.000 0.959 63 R CB -0.503 29.796 30.300 -0.001 0.000 0.856 63 R HN 0.542 nan 8.270 nan 0.000 0.437 64 A N 0.976 123.787 122.820 -0.016 0.000 1.858 64 A HA -0.157 4.163 4.320 0.000 0.000 0.216 64 A C 2.394 179.813 177.584 -0.276 0.000 1.190 64 A CA 1.926 53.915 52.037 -0.079 0.000 0.617 64 A CB -0.884 18.188 19.000 0.120 0.000 0.827 64 A HN 0.264 nan 8.150 nan 0.000 0.443 65 V N -2.205 117.553 119.914 -0.259 0.000 2.490 65 V HA -0.168 3.952 4.120 0.000 0.000 0.250 65 V C 2.161 178.123 176.094 -0.220 0.000 1.061 65 V CA 2.168 64.274 62.300 -0.325 0.000 1.064 65 V CB -1.312 30.412 31.823 -0.165 0.000 0.670 65 V HN 0.208 nan 8.190 nan 0.000 0.461 66 V N 0.547 120.377 119.914 -0.140 0.000 2.323 66 V HA -0.200 3.920 4.120 0.000 0.000 0.244 66 V C 2.705 178.729 176.094 -0.116 0.000 1.041 66 V CA 2.316 64.551 62.300 -0.110 0.000 1.025 66 V CB -0.671 31.119 31.823 -0.055 0.000 0.656 66 V HN 0.649 nan 8.190 nan 0.000 0.451 67 E N 0.099 120.232 120.200 -0.111 0.000 2.153 67 E HA -0.191 4.159 4.350 0.000 0.000 0.194 67 E C 1.887 178.410 176.600 -0.128 0.000 0.988 67 E CA 0.860 57.200 56.400 -0.098 0.000 0.811 67 E CB 0.085 29.742 29.700 -0.073 0.000 0.746 67 E HN 0.320 nan 8.360 nan 0.000 0.466 68 K N -0.534 119.750 120.400 -0.193 0.000 2.487 68 K HA 0.026 4.346 4.320 0.000 0.000 0.192 68 K C 0.948 177.437 176.600 -0.185 0.000 1.027 68 K CA 0.894 57.052 56.287 -0.214 0.000 1.054 68 K CB 0.158 32.441 32.500 -0.361 0.000 0.824 68 K HN 0.200 nan 8.250 nan 0.000 0.510 69 R N 0.340 120.738 120.500 -0.170 0.000 3.875 69 R HA -0.178 4.162 4.340 0.000 0.000 0.321 69 R C 1.102 177.301 176.300 -0.169 0.000 1.196 69 R CA 1.406 57.408 56.100 -0.162 0.000 0.868 69 R CB -3.141 27.075 30.300 -0.140 0.000 1.333 69 R HN 0.167 nan 8.270 nan 0.000 0.522 70 L N -1.189 119.922 121.223 -0.185 0.000 2.492 70 L HA 0.597 4.937 4.340 0.000 0.000 0.223 70 L C 1.361 178.147 176.870 -0.140 0.000 1.132 70 L CA 1.751 56.495 54.840 -0.161 0.000 0.850 70 L CB 0.566 42.512 42.059 -0.188 0.000 0.966 70 L HN 0.948 nan 8.230 nan 0.000 0.454 71 A N -2.147 120.581 122.820 -0.154 0.000 2.574 71 A HA 0.750 5.070 4.320 0.000 0.000 0.297 71 A C 0.498 177.972 177.584 -0.182 0.000 1.062 71 A CA -0.016 51.936 52.037 -0.142 0.000 0.686 71 A CB 0.866 19.807 19.000 -0.098 0.000 1.285 71 A HN -0.045 nan 8.150 nan 0.000 0.403 72 A N 0.029 122.712 122.820 -0.229 0.000 1.898 72 A HA 0.391 4.711 4.320 0.000 0.000 0.214 72 A C 1.150 178.683 177.584 -0.084 0.000 1.183 72 A CA 1.793 53.606 52.037 -0.374 0.000 0.622 72 A CB -0.964 17.652 19.000 -0.640 0.000 0.824 72 A HN 2.465 nan 8.150 nan 0.000 0.444 73 C N -4.522 114.795 119.300 0.029 0.000 3.275 73 C HA 0.680 5.140 4.460 0.000 0.000 0.340 73 C C -1.220 173.804 174.990 0.056 0.000 1.366 73 C CA -0.903 58.179 59.018 0.107 0.000 1.227 73 C CB 0.966 28.857 27.740 0.252 0.000 1.512 73 C HN 0.393 nan 8.230 nan 0.000 0.461 74 V N 1.938 121.880 119.914 0.046 0.000 2.686 74 V HA 0.501 4.621 4.120 0.000 0.000 0.306 74 V C -0.684 175.422 176.094 0.020 0.000 1.065 74 V CA -0.315 61.994 62.300 0.014 0.000 0.894 74 V CB 1.921 33.744 31.823 0.001 0.000 1.004 74 V HN 0.939 nan 8.190 nan 0.000 0.424 75 N N 3.610 122.314 118.700 0.007 0.000 2.421 75 N HA 0.659 5.399 4.740 0.000 0.000 0.285 75 N C -1.283 174.241 175.510 0.022 0.000 1.027 75 N CA -0.612 52.448 53.050 0.016 0.000 0.918 75 N CB 1.745 40.240 38.487 0.014 0.000 1.152 75 N HN 0.417 nan 8.380 nan 0.000 0.485 76 L N 3.148 124.388 121.223 0.027 0.000 2.272 76 L HA 0.466 4.806 4.340 0.000 0.000 0.289 76 L C -0.598 176.299 176.870 0.044 0.000 1.032 76 L CA -0.271 54.589 54.840 0.034 0.000 0.810 76 L CB 0.982 43.054 42.059 0.022 0.000 1.205 76 L HN 0.525 nan 8.230 nan 0.000 0.422 77 I N 6.662 127.270 120.570 0.063 0.000 2.330 77 I HA 0.374 4.544 4.170 0.000 0.000 0.286 77 I C -2.068 174.082 176.117 0.055 0.000 1.025 77 I CA -1.583 59.756 61.300 0.065 0.000 1.197 77 I CB 1.378 39.433 38.000 0.092 0.000 1.358 77 I HN 0.437 nan 8.210 nan 0.000 0.467 78 P HA 0.197 nan 4.420 nan 0.000 0.301 78 P C -0.817 176.506 177.300 0.038 0.000 1.309 78 P CA -0.192 62.930 63.100 0.037 0.000 0.782 78 P CB 0.741 32.458 31.700 0.028 0.000 1.282 79 Q N -1.821 118.001 119.800 0.036 0.000 2.475 79 Q HA -0.115 4.226 4.340 0.000 0.000 0.280 79 Q C -0.203 175.820 176.000 0.040 0.000 1.234 79 Q CA 0.817 56.641 55.803 0.035 0.000 0.873 79 Q CB -2.138 26.617 28.738 0.028 0.000 1.256 79 Q HN 0.469 nan 8.270 nan 0.000 0.475 80 I N 0.895 121.494 120.570 0.049 0.000 2.428 80 I HA 0.197 4.368 4.170 0.000 0.000 0.289 80 I C 0.890 177.043 176.117 0.060 0.000 1.019 80 I CA 0.143 61.475 61.300 0.053 0.000 1.351 80 I CB 1.440 39.478 38.000 0.063 0.000 1.412 80 I HN -0.118 nan 8.210 nan 0.000 0.513 81 T N 4.854 119.442 114.554 0.055 0.000 2.770 81 T HA 0.296 4.646 4.350 0.000 0.000 0.297 81 T C 0.240 174.987 174.700 0.079 0.000 0.997 81 T CA -0.381 61.756 62.100 0.062 0.000 0.949 81 T CB 0.794 69.687 68.868 0.042 0.000 0.941 81 T HN 0.490 nan 8.240 nan 0.000 0.457 82 S N 3.194 118.966 115.700 0.121 0.000 2.508 82 S HA 0.575 5.045 4.470 0.000 0.000 0.284 82 S C -0.090 174.627 174.600 0.195 0.000 1.192 82 S CA -0.657 57.649 58.200 0.177 0.000 1.070 82 S CB 0.401 63.743 63.200 0.237 0.000 1.004 82 S HN 0.551 nan 8.310 nan 0.000 0.493 83 I N 4.514 125.195 120.570 0.185 0.000 2.439 83 I HA 0.459 4.629 4.170 0.000 0.000 0.283 83 I C -0.993 175.231 176.117 0.179 0.000 1.023 83 I CA -0.684 60.669 61.300 0.089 0.000 1.100 83 I CB 0.915 38.936 38.000 0.035 0.000 1.238 83 I HN 0.739 nan 8.210 nan 0.000 0.445 84 Y N 2.862 123.170 120.300 0.015 0.000 2.655 84 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 84 Y C -0.952 174.977 175.900 0.048 0.000 1.154 84 Y CA -1.196 56.915 58.100 0.017 0.000 1.055 84 Y CB 1.062 39.517 38.460 -0.009 0.000 1.295 84 Y HN 0.323 nan 8.280 nan 0.000 0.465 85 E N 1.161 121.475 120.200 0.190 0.000 2.227 85 E HA 0.309 4.660 4.350 0.000 0.000 0.268 85 E C -1.945 174.873 176.600 0.363 0.000 0.990 85 E CA -1.054 55.441 56.400 0.158 0.000 0.856 85 E CB 2.181 31.953 29.700 0.119 0.000 1.159 85 E HN 0.790 nan 8.360 nan 0.000 0.401 86 W N 1.619 122.936 121.300 0.029 0.000 3.889 86 W HA 0.056 4.716 4.660 -0.000 0.000 0.310 86 W C -0.875 175.647 176.519 0.006 0.000 1.167 86 W CA -0.694 56.678 57.345 0.045 0.000 1.299 86 W CB 0.901 30.405 29.460 0.073 0.000 1.214 86 W HN 0.426 nan 8.180 nan 0.000 0.451 87 K N 2.791 123.099 120.400 -0.154 0.000 3.035 87 K HA -0.190 4.131 4.320 0.000 0.000 0.262 87 K C 0.771 177.281 176.600 -0.150 0.000 1.024 87 K CA 1.959 58.043 56.287 -0.338 0.000 0.748 87 K CB -1.958 30.132 32.500 -0.682 0.000 1.247 87 K HN 1.875 nan 8.250 nan 0.000 0.482 88 G N -2.757 106.023 108.800 -0.033 0.000 2.155 88 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 88 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 88 G C 0.079 174.962 174.900 -0.029 0.000 0.983 88 G CA 1.265 46.353 45.100 -0.020 0.000 0.676 88 G HN 1.544 nan 8.290 nan 0.000 0.528 89 K N -0.219 120.160 120.400 -0.035 0.000 2.318 89 K HA 0.875 5.196 4.320 0.000 0.000 0.249 89 K C -0.188 176.391 176.600 -0.035 0.000 0.942 89 K CA -0.567 55.694 56.287 -0.043 0.000 0.808 89 K CB 1.468 nan 32.500 nan 0.000 1.189 89 K HN 0.602 nan 8.250 nan 0.000 0.428 90 I N 2.990 123.529 120.570 -0.053 0.000 2.315 90 I HA 0.208 4.378 4.170 0.000 0.000 0.291 90 I C 0.223 176.255 176.117 -0.142 0.000 1.006 90 I CA -0.573 60.676 61.300 -0.085 0.000 1.265 90 I CB 1.457 39.423 38.000 -0.057 0.000 1.387 90 I HN 0.677 nan 8.210 nan 0.000 0.475 91 E N 6.576 126.603 120.200 -0.288 0.000 2.248 91 E HA 0.431 4.781 4.350 0.000 0.000 0.272 91 E C -0.841 175.560 176.600 -0.331 0.000 1.008 91 E CA -0.630 55.557 56.400 -0.354 0.000 0.856 91 E CB 1.921 31.228 29.700 -0.655 0.000 1.120 91 E HN 0.516 nan 8.360 nan 0.000 0.397 92 E N 1.766 121.862 120.200 -0.174 0.000 2.224 92 E HA 0.320 4.670 4.350 0.000 0.000 0.265 92 E C -1.236 175.356 176.600 -0.012 0.000 0.878 92 E CA -0.634 55.721 56.400 -0.076 0.000 0.759 92 E CB 1.660 31.340 29.700 -0.033 0.000 1.164 92 E HN 0.270 nan 8.360 nan 0.000 0.414 93 D N 1.014 121.453 120.400 0.064 0.000 2.527 93 D HA 0.268 4.908 4.640 0.000 0.000 0.233 93 D C -0.659 175.706 176.300 0.109 0.000 1.063 93 D CA -0.643 53.423 54.000 0.110 0.000 0.880 93 D CB 2.074 42.992 40.800 0.197 0.000 1.457 93 D HN 0.113 nan 8.370 nan 0.000 0.475 94 S N 1.083 116.840 115.700 0.096 0.000 2.499 94 S HA 0.307 4.777 4.470 0.000 0.000 0.275 94 S C 0.004 174.669 174.600 0.108 0.000 1.257 94 S CA -0.429 57.822 58.200 0.086 0.000 1.050 94 S CB 0.819 64.059 63.200 0.066 0.000 0.937 94 S HN 0.225 nan 8.310 nan 0.000 0.490 95 E N 1.285 121.545 120.200 0.100 0.000 2.445 95 E HA 0.575 4.925 4.350 0.000 0.000 0.273 95 E C -1.276 175.369 176.600 0.075 0.000 0.961 95 E CA -0.835 55.630 56.400 0.107 0.000 0.807 95 E CB 1.812 31.595 29.700 0.137 0.000 1.362 95 E HN 0.305 nan 8.360 nan 0.000 0.453 96 V N 1.446 121.398 119.914 0.063 0.000 2.735 96 V HA 0.367 4.487 4.120 0.000 0.000 0.310 96 V C -0.887 175.246 176.094 0.065 0.000 1.061 96 V CA -0.841 61.489 62.300 0.051 0.000 0.913 96 V CB 2.000 33.838 31.823 0.025 0.000 1.005 96 V HN 0.443 nan 8.190 nan 0.000 0.428 97 L N 5.018 126.291 121.223 0.084 0.000 2.322 97 L HA 0.678 5.019 4.340 0.000 0.000 0.281 97 L C -0.365 176.582 176.870 0.129 0.000 1.014 97 L CA -0.038 54.879 54.840 0.129 0.000 0.815 97 L CB 1.548 43.701 42.059 0.157 0.000 1.247 97 L HN 0.640 nan 8.230 nan 0.000 0.421 98 M N 5.817 125.494 119.600 0.128 0.000 2.238 98 M HA 0.442 4.923 4.480 0.000 0.000 0.350 98 M C -0.558 175.756 176.300 0.023 0.000 1.138 98 M CA -0.175 55.164 55.300 0.066 0.000 1.040 98 M CB 1.728 34.346 32.600 0.030 0.000 1.639 98 M HN 0.584 nan 8.290 nan 0.000 0.451 99 M N 5.066 124.616 119.600 -0.083 0.000 2.047 99 M HA 0.512 4.992 4.480 0.000 0.000 0.342 99 M C -1.622 174.550 176.300 -0.214 0.000 1.058 99 M CA -0.332 54.755 55.300 -0.355 0.000 0.991 99 M CB 0.479 32.878 32.600 -0.335 0.000 1.474 99 M HN 0.642 nan 8.290 nan 0.000 0.419 100 I N 4.605 125.044 120.570 -0.217 0.000 2.321 100 I HA 0.409 4.579 4.170 0.000 0.000 0.291 100 I C 0.214 176.270 176.117 -0.102 0.000 0.998 100 I CA -0.419 60.816 61.300 -0.109 0.000 1.227 100 I CB 1.376 39.334 38.000 -0.071 0.000 1.368 100 I HN 0.646 nan 8.210 nan 0.000 0.466 101 K N 3.880 124.254 120.400 -0.044 0.000 2.240 101 K HA 0.763 5.083 4.320 0.000 0.000 0.271 101 K C -0.488 176.082 176.600 -0.049 0.000 1.018 101 K CA -0.548 55.733 56.287 -0.011 0.000 0.874 101 K CB 1.792 34.352 32.500 0.099 0.000 1.098 101 K HN 0.680 nan 8.250 nan 0.000 0.458 102 T N 0.584 115.104 114.554 -0.056 0.000 2.739 102 T HA 0.316 4.666 4.350 0.000 0.000 0.303 102 T C -1.079 173.584 174.700 -0.062 0.000 1.389 102 T CA -0.437 61.609 62.100 -0.089 0.000 1.001 102 T CB 1.130 69.949 68.868 -0.083 0.000 1.436 102 T HN 0.681 nan 8.240 nan 0.000 0.500 103 Q N 1.054 120.807 119.800 -0.078 0.000 2.361 103 Q HA 0.206 4.546 4.340 0.000 0.000 0.276 103 Q C 0.946 176.932 176.000 -0.024 0.000 1.022 103 Q CA -0.011 55.765 55.803 -0.045 0.000 0.898 103 Q CB 0.789 29.490 28.738 -0.062 0.000 1.246 103 Q HN 0.645 nan 8.270 nan 0.000 0.410 104 S N 0.736 116.433 115.700 -0.004 0.000 2.402 104 S HA -0.145 4.325 4.470 0.000 0.000 0.229 104 S C 1.904 176.499 174.600 -0.008 0.000 1.021 104 S CA 1.199 59.400 58.200 0.001 0.000 0.974 104 S CB -0.041 63.165 63.200 0.011 0.000 0.800 104 S HN 0.791 nan 8.310 nan 0.000 0.484 105 S N 1.903 117.593 115.700 -0.017 0.000 2.419 105 S HA 0.036 4.506 4.470 0.000 0.000 0.233 105 S C 1.532 176.119 174.600 -0.021 0.000 1.016 105 S CA 0.770 58.958 58.200 -0.020 0.000 0.974 105 S CB -0.554 62.631 63.200 -0.026 0.000 0.786 105 S HN 0.453 nan 8.310 nan 0.000 0.492 106 L N 1.011 122.216 121.223 -0.029 0.000 2.558 106 L HA 0.161 4.502 4.340 0.000 0.000 0.225 106 L C 2.153 179.012 176.870 -0.017 0.000 1.128 106 L CA -0.025 54.795 54.840 -0.032 0.000 0.868 106 L CB -0.304 41.722 42.059 -0.054 0.000 1.006 106 L HN 0.194 nan 8.230 nan 0.000 0.454 107 V N 0.837 120.746 119.914 -0.008 0.000 2.332 107 V HA -0.177 3.943 4.120 0.000 0.000 0.248 107 V C -0.124 175.979 176.094 0.015 0.000 1.055 107 V CA 1.993 64.296 62.300 0.005 0.000 1.038 107 V CB -1.425 30.404 31.823 0.010 0.000 0.651 107 V HN 0.373 nan 8.190 nan 0.000 0.450 108 P HA -0.144 nan 4.420 nan 0.000 0.215 108 P C 1.704 179.019 177.300 0.026 0.000 1.153 108 P CA 2.063 65.173 63.100 0.017 0.000 0.853 108 P CB -0.164 31.542 31.700 0.010 0.000 0.788 109 A N -0.704 122.128 122.820 0.019 0.000 1.933 109 A HA -0.167 4.153 4.320 0.000 0.000 0.218 109 A C 2.147 179.767 177.584 0.060 0.000 1.175 109 A CA 1.411 53.466 52.037 0.030 0.000 0.628 109 A CB -1.669 17.333 19.000 0.003 0.000 0.814 109 A HN 0.158 nan 8.150 nan 0.000 0.444 110 L N -0.038 121.210 121.223 0.042 0.000 2.017 110 L HA -0.128 4.212 4.340 0.000 0.000 0.208 110 L C 2.456 179.399 176.870 0.122 0.000 1.073 110 L CA 2.887 57.768 54.840 0.069 0.000 0.745 110 L CB -1.031 41.045 42.059 0.028 0.000 0.894 110 L HN 0.382 nan 8.230 nan 0.000 0.432 111 T N -0.643 113.958 114.554 0.079 0.000 2.746 111 T HA -0.152 4.198 4.350 0.000 0.000 0.267 111 T C 1.502 176.243 174.700 0.068 0.000 1.039 111 T CA 1.395 63.536 62.100 0.069 0.000 1.142 111 T CB -0.450 68.444 68.868 0.043 0.000 0.866 111 T HN 0.384 nan 8.240 nan 0.000 0.444 112 D N 0.686 121.129 120.400 0.071 0.000 2.104 112 D HA -0.075 4.565 4.640 0.000 0.000 0.194 112 D C 1.714 178.058 176.300 0.073 0.000 0.994 112 D CA 0.855 54.890 54.000 0.059 0.000 0.830 112 D CB -0.540 40.296 40.800 0.061 0.000 0.959 112 D HN 0.380 nan 8.370 nan 0.000 0.452 113 F N 1.438 121.385 119.950 -0.004 0.000 2.102 113 F HA -0.225 4.302 4.527 0.000 0.000 0.298 113 F C 2.231 178.033 175.800 0.002 0.000 1.105 113 F CA 1.128 59.125 58.000 -0.006 0.000 1.239 113 F CB -0.181 38.811 39.000 -0.014 0.000 0.991 113 F HN -0.218 nan 8.300 nan 0.000 0.474 114 V N 1.049 120.991 119.914 0.046 0.000 2.295 114 V HA -0.299 3.821 4.120 0.000 0.000 0.246 114 V C 2.489 178.533 176.094 -0.085 0.000 1.049 114 V CA 2.168 64.448 62.300 -0.034 0.000 1.024 114 V CB -0.768 31.118 31.823 0.106 0.000 0.648 114 V HN 0.288 nan 8.190 nan 0.000 0.447 115 R N 0.756 121.228 120.500 -0.046 0.000 2.133 115 R HA -0.257 4.083 4.340 0.000 0.000 0.245 115 R C 2.670 178.907 176.300 -0.105 0.000 1.137 115 R CA 2.232 58.298 56.100 -0.056 0.000 0.947 115 R CB -0.803 29.472 30.300 -0.040 0.000 0.865 115 R HN 0.707 nan 8.270 nan 0.000 0.437 116 S N 0.310 115.902 115.700 -0.179 0.000 2.370 116 S HA -0.128 4.342 4.470 0.000 0.000 0.226 116 S C 2.055 176.514 174.600 -0.236 0.000 1.033 116 S CA 1.661 59.739 58.200 -0.204 0.000 1.011 116 S CB -0.444 62.616 63.200 -0.233 0.000 0.852 116 S HN 0.324 nan 8.310 nan 0.000 0.457 117 V N -2.371 117.329 119.914 -0.358 0.000 3.644 117 V HA 0.362 4.483 4.120 0.000 0.000 0.267 117 V C 0.847 176.852 176.094 -0.148 0.000 1.277 117 V CA -0.102 62.023 62.300 -0.291 0.000 1.096 117 V CB -1.037 30.520 31.823 -0.445 0.000 0.828 117 V HN 0.559 nan 8.190 nan 0.000 0.446 118 H N 2.558 121.504 119.070 -0.206 0.000 2.819 118 H HA 0.357 4.913 4.556 0.000 0.000 0.303 118 H C -1.702 173.540 175.328 -0.144 0.000 1.058 118 H CA -2.036 53.901 56.048 -0.186 0.000 1.471 118 H CB 1.806 31.461 29.762 -0.178 0.000 1.480 118 H HN 0.123 nan 8.280 nan 0.000 0.517 119 P HA -0.188 nan 4.420 nan 0.000 0.217 119 P C -0.224 177.216 177.300 0.234 0.000 1.148 119 P CA 1.253 64.447 63.100 0.157 0.000 0.834 119 P CB -0.015 31.732 31.700 0.078 0.000 0.783 120 Y N -1.024 119.290 120.300 0.024 0.000 2.346 120 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 120 Y C 2.237 178.001 175.900 -0.227 0.000 1.178 120 Y CA -0.940 57.023 58.100 -0.227 0.000 1.331 120 Y CB -0.723 37.453 38.460 -0.473 0.000 1.253 120 Y HN -0.035 nan 8.280 nan 0.000 0.529 121 E N 2.544 122.731 120.200 -0.021 0.000 2.038 121 E HA 0.090 4.440 4.350 0.000 0.000 0.195 121 E C 0.711 177.253 176.600 -0.098 0.000 1.000 121 E CA 1.760 58.120 56.400 -0.066 0.000 0.803 121 E CB -0.769 nan 29.700 nan 0.000 0.750 121 E HN 0.668 nan 8.360 nan 0.000 0.448 122 V N 0.070 119.902 119.914 -0.137 0.000 2.293 122 V HA 0.798 4.919 4.120 0.000 0.000 0.275 122 V C 0.418 176.416 176.094 -0.159 0.000 1.021 122 V CA -0.445 61.771 62.300 -0.140 0.000 0.815 122 V CB 0.804 32.538 31.823 -0.149 0.000 1.025 122 V HN 0.662 nan 8.190 nan 0.000 0.448 123 A N 3.845 126.558 122.820 -0.178 0.000 2.366 123 A HA 0.538 4.858 4.320 0.000 0.000 0.272 123 A C 0.338 177.880 177.584 -0.071 0.000 1.135 123 A CA -0.257 51.644 52.037 -0.227 0.000 0.804 123 A CB 0.254 19.137 19.000 -0.195 0.000 1.064 123 A HN 0.983 nan 8.150 nan 0.000 0.499 124 E N 2.219 122.410 120.200 -0.014 0.000 2.265 124 E HA 0.370 4.720 4.350 0.000 0.000 0.272 124 E C -1.240 175.402 176.600 0.070 0.000 1.067 124 E CA -0.029 56.387 56.400 0.028 0.000 0.900 124 E CB 0.292 30.021 29.700 0.047 0.000 1.017 124 E HN 0.342 nan 8.360 nan 0.000 0.431 125 V N 7.426 127.376 119.914 0.059 0.000 2.488 125 V HA 0.333 4.454 4.120 0.000 0.000 0.293 125 V C -0.256 175.886 176.094 0.080 0.000 1.027 125 V CA -0.717 61.632 62.300 0.081 0.000 0.862 125 V CB 0.950 32.813 31.823 0.067 0.000 1.008 125 V HN 0.601 nan 8.190 nan 0.000 0.428 126 I N 1.764 122.406 120.570 0.120 0.000 2.498 126 I HA 1.015 5.185 4.170 0.000 0.000 0.290 126 I C -0.143 176.063 176.117 0.148 0.000 1.032 126 I CA -0.862 60.511 61.300 0.122 0.000 1.073 126 I CB 2.190 40.264 38.000 0.123 0.000 1.251 126 I HN 0.544 nan 8.210 nan 0.000 0.426 127 A N 7.445 130.327 122.820 0.104 0.000 2.303 127 A HA 0.851 5.171 4.320 0.000 0.000 0.320 127 A C -0.828 176.814 177.584 0.098 0.000 1.192 127 A CA -0.587 51.502 52.037 0.085 0.000 0.821 127 A CB 1.032 20.062 19.000 0.050 0.000 1.188 127 A HN 0.789 nan 8.150 nan 0.000 0.492 128 L N 4.506 125.795 121.223 0.111 0.000 2.313 128 L HA 0.497 4.837 4.340 0.000 0.000 0.283 128 L C -2.197 174.728 176.870 0.092 0.000 1.013 128 L CA -1.984 52.926 54.840 0.117 0.000 0.816 128 L CB 2.442 44.607 42.059 0.177 0.000 1.236 128 L HN 0.511 nan 8.230 nan 0.000 0.419 129 P HA 0.150 nan 4.420 nan 0.000 0.284 129 P C -0.754 176.613 177.300 0.112 0.000 1.253 129 P CA -0.359 62.793 63.100 0.088 0.000 0.800 129 P CB 1.698 33.441 31.700 0.070 0.000 0.961 130 V N 3.897 123.901 119.914 0.149 0.000 2.368 130 V HA 0.093 4.214 4.120 0.000 0.000 0.266 130 V C 1.814 178.065 176.094 0.262 0.000 1.045 130 V CA 0.169 62.578 62.300 0.181 0.000 0.899 130 V CB 0.370 32.302 31.823 0.181 0.000 1.006 130 V HN 0.682 nan 8.190 nan 0.000 0.470 131 E N 3.546 123.864 120.200 0.197 0.000 2.076 131 E HA -0.018 4.332 4.350 0.000 0.000 0.190 131 E C 0.439 177.214 176.600 0.291 0.000 0.979 131 E CA 0.836 57.358 56.400 0.203 0.000 0.807 131 E CB 0.428 30.201 29.700 0.122 0.000 0.761 131 E HN 0.806 nan 8.360 nan 0.000 0.454 132 Q N -1.817 118.102 119.800 0.198 0.000 2.544 132 Q HA 0.651 4.991 4.340 0.000 0.000 0.291 132 Q C -0.549 175.464 176.000 0.021 0.000 1.068 132 Q CA -0.690 55.197 55.803 0.140 0.000 0.785 132 Q CB 2.600 31.398 28.738 0.101 0.000 1.481 132 Q HN 0.198 nan 8.270 nan 0.000 0.430 133 G N 0.698 109.480 108.800 -0.031 0.000 2.323 133 G HA2 0.085 4.045 3.960 0.000 0.000 0.291 133 G HA3 0.085 4.045 3.960 0.000 0.000 0.291 133 G C -1.768 173.119 174.900 -0.021 0.000 1.278 133 G CA -0.919 44.152 45.100 -0.048 0.000 0.860 133 G HN 0.421 nan 8.290 nan 0.000 0.504 134 N N 0.360 119.057 118.700 -0.004 0.000 2.399 134 N HA 0.250 4.990 4.740 0.000 0.000 0.259 134 N C 1.022 176.584 175.510 0.086 0.000 1.160 134 N CA -0.504 52.575 53.050 0.048 0.000 0.946 134 N CB 0.205 38.704 38.487 0.020 0.000 1.156 134 N HN 0.469 nan 8.380 nan 0.000 0.489 135 F N 6.965 126.902 119.950 -0.022 0.000 2.065 135 F HA -0.054 4.473 4.527 0.000 0.000 0.298 135 F C -0.824 174.995 175.800 0.033 0.000 1.112 135 F CA 1.250 59.237 58.000 -0.022 0.000 1.212 135 F CB -0.775 38.235 39.000 0.017 0.000 0.975 135 F HN 0.476 nan 8.300 nan 0.000 0.476 136 P HA -0.293 nan 4.420 nan 0.000 0.217 136 P C 1.388 178.637 177.300 -0.086 0.000 1.162 136 P CA 2.283 65.306 63.100 -0.129 0.000 0.901 136 P CB -0.543 31.176 31.700 0.032 0.000 0.793 137 Y N 0.059 120.301 120.300 -0.097 0.000 2.200 137 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 137 Y C 2.191 178.106 175.900 0.026 0.000 1.137 137 Y CA 1.387 59.484 58.100 -0.006 0.000 1.163 137 Y CB -0.970 37.467 38.460 -0.038 0.000 0.988 137 Y HN -0.220 nan 8.280 nan 0.000 0.518 138 L N 0.160 121.331 121.223 -0.085 0.000 2.083 138 L HA -0.262 4.078 4.340 0.000 0.000 0.209 138 L C 2.674 179.387 176.870 -0.261 0.000 1.083 138 L CA 1.819 56.525 54.840 -0.222 0.000 0.752 138 L CB -0.641 41.180 42.059 -0.396 0.000 0.899 138 L HN 0.324 nan 8.230 nan 0.000 0.433 139 Q N -0.673 118.880 119.800 -0.412 0.000 2.084 139 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 139 Q C 2.132 178.008 176.000 -0.207 0.000 0.978 139 Q CA 1.930 57.499 55.803 -0.390 0.000 0.844 139 Q CB -0.233 28.113 28.738 -0.654 0.000 0.898 139 Q HN 0.546 nan 8.270 nan 0.000 0.426 140 W N 0.075 121.170 121.300 -0.341 0.000 2.358 140 W HA -0.200 4.461 4.660 0.000 0.000 0.303 140 W C 1.709 178.044 176.519 -0.306 0.000 1.208 140 W CA 1.474 58.643 57.345 -0.292 0.000 1.274 140 W CB -0.402 28.880 29.460 -0.296 0.000 1.138 140 W HN -0.070 nan 8.180 nan 0.000 0.515 141 V N 1.359 120.963 119.914 -0.517 0.000 2.392 141 V HA -0.317 3.803 4.120 0.000 0.000 0.249 141 V C 2.599 178.394 176.094 -0.500 0.000 1.059 141 V CA 2.381 64.279 62.300 -0.669 0.000 1.051 141 V CB -1.004 30.572 31.823 -0.412 0.000 0.658 141 V HN 0.242 nan 8.190 nan 0.000 0.455 142 R N -0.258 120.046 120.500 -0.327 0.000 2.062 142 R HA -0.181 4.159 4.340 0.000 0.000 0.231 142 R C 2.610 178.754 176.300 -0.260 0.000 1.136 142 R CA 1.927 57.891 56.100 -0.227 0.000 0.948 142 R CB -0.477 29.747 30.300 -0.126 0.000 0.845 142 R HN 0.601 nan 8.270 nan 0.000 0.430 143 Q N 0.219 119.850 119.800 -0.281 0.000 2.077 143 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 143 Q C 2.068 177.891 176.000 -0.294 0.000 0.989 143 Q CA 2.300 57.961 55.803 -0.237 0.000 0.853 143 Q CB -1.307 27.322 28.738 -0.181 0.000 0.907 143 Q HN 0.477 nan 8.270 nan 0.000 0.418 144 V N -1.616 117.999 119.914 -0.498 0.000 3.573 144 V HA 0.081 4.201 4.120 0.000 0.000 0.270 144 V C 1.700 177.582 176.094 -0.354 0.000 1.221 144 V CA 1.736 63.763 62.300 -0.455 0.000 1.163 144 V CB -0.638 30.776 31.823 -0.681 0.000 0.847 144 V HN 0.791 nan 8.190 nan 0.000 0.468 145 T N -4.152 110.213 114.554 -0.315 0.000 3.040 145 T HA 0.437 4.787 4.350 0.000 0.000 0.266 145 T C 0.727 175.330 174.700 -0.162 0.000 1.005 145 T CA 0.663 62.626 62.100 -0.228 0.000 0.906 145 T CB -0.202 68.531 68.868 -0.225 0.000 1.082 145 T HN 0.905 nan 8.240 nan 0.000 0.531 146 E N 0.000 120.110 120.200 -0.151 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 146 E CB 0.000 nan 29.700 nan 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440