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 3i20_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 I N -0.711 119.858 120.570 -0.001 0.000 5.010 2 I HA 0.312 4.481 4.170 -0.000 0.000 0.329 2 I C -0.110 176.006 176.117 -0.002 0.000 1.229 2 I CA 0.171 61.471 61.300 -0.001 0.000 1.399 2 I CB 0.364 38.363 38.000 -0.001 0.000 1.459 2 I HN 0.424 nan 8.210 nan 0.000 0.500 3 R N 2.189 122.687 120.500 -0.003 0.000 2.538 3 R HA 0.507 4.847 4.340 -0.000 0.000 0.292 3 R C -0.651 175.647 176.300 -0.005 0.000 1.008 3 R CA -0.580 55.517 56.100 -0.005 0.000 0.896 3 R CB 2.208 32.504 30.300 -0.007 0.000 1.187 3 R HN -0.119 nan 8.270 nan 0.000 0.440 4 E N 2.339 122.536 120.200 -0.004 0.000 2.442 4 E HA -0.086 4.264 4.350 -0.000 0.000 0.262 4 E C 0.613 177.211 176.600 -0.004 0.000 1.004 4 E CA 0.337 56.736 56.400 -0.003 0.000 0.928 4 E CB 0.891 30.590 29.700 -0.002 0.000 0.937 4 E HN 0.762 nan 8.360 nan 0.000 0.446 5 E N 3.573 123.772 120.200 -0.002 0.000 2.147 5 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 5 E C 1.634 178.232 176.600 -0.004 0.000 1.005 5 E CA 1.518 57.916 56.400 -0.002 0.000 0.810 5 E CB 0.188 29.889 29.700 0.002 0.000 0.736 5 E HN 0.412 nan 8.360 nan 0.000 0.460 6 R N 0.009 120.507 120.500 -0.002 0.000 2.122 6 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 6 R C 2.522 178.818 176.300 -0.005 0.000 1.129 6 R CA 1.760 57.858 56.100 -0.002 0.000 0.925 6 R CB -0.852 29.447 30.300 -0.002 0.000 0.850 6 R HN 0.203 nan 8.270 nan 0.000 0.431 7 L N 1.517 122.736 121.223 -0.007 0.000 2.447 7 L HA -0.061 4.278 4.340 -0.000 0.000 0.225 7 L C 1.066 177.927 176.870 -0.015 0.000 1.148 7 L CA 1.417 56.252 54.840 -0.009 0.000 0.808 7 L CB -0.181 41.873 42.059 -0.008 0.000 0.928 7 L HN 0.188 nan 8.230 nan 0.000 0.448 8 L N 1.346 122.560 121.223 -0.017 0.000 2.930 8 L HA 0.002 4.342 4.340 -0.000 0.000 0.250 8 L C 0.943 177.795 176.870 -0.031 0.000 1.320 8 L CA 0.337 55.161 54.840 -0.027 0.000 1.163 8 L CB -1.030 41.014 42.059 -0.026 0.000 1.542 8 L HN 0.509 nan 8.230 nan 0.000 0.428 9 K N -0.698 119.687 120.400 -0.024 0.000 2.832 9 K HA 0.154 4.474 4.320 -0.000 0.000 0.211 9 K C 0.970 177.554 176.600 -0.027 0.000 1.112 9 K CA -0.079 56.195 56.287 -0.022 0.000 1.108 9 K CB 0.353 32.846 32.500 -0.011 0.000 0.899 9 K HN 0.155 nan 8.250 nan 0.000 0.464 10 V N -2.322 117.568 119.914 -0.040 0.000 2.992 10 V HA 0.192 4.312 4.120 -0.000 0.000 0.250 10 V C 0.808 176.873 176.094 -0.049 0.000 1.090 10 V CA -0.073 62.205 62.300 -0.037 0.000 1.101 10 V CB -0.432 31.369 31.823 -0.037 0.000 0.743 10 V HN 0.286 nan 8.190 nan 0.000 0.468 11 L N 2.071 123.243 121.223 -0.085 0.000 2.407 11 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 11 L C 1.612 178.450 176.870 -0.053 0.000 1.110 11 L CA -0.016 54.759 54.840 -0.108 0.000 0.863 11 L CB 0.583 42.495 42.059 -0.246 0.000 1.207 11 L HN 0.264 nan 8.230 nan 0.000 0.454 12 R N 2.578 123.062 120.500 -0.028 0.000 2.105 12 R HA 0.375 4.715 4.340 -0.000 0.000 0.214 12 R C 0.187 176.483 176.300 -0.008 0.000 1.091 12 R CA 0.611 56.701 56.100 -0.017 0.000 1.007 12 R CB 0.598 30.885 30.300 -0.022 0.000 0.912 12 R HN 0.712 nan 8.270 nan 0.000 0.450 13 A N 0.811 123.629 122.820 -0.004 0.000 2.581 13 A HA 0.427 4.746 4.320 -0.000 0.000 0.294 13 A C -2.823 174.784 177.584 0.038 0.000 1.035 13 A CA -1.110 50.937 52.037 0.016 0.000 0.684 13 A CB 1.446 20.433 19.000 -0.021 0.000 1.282 13 A HN -0.112 nan 8.150 nan 0.000 0.417 14 P HA 0.194 nan 4.420 nan 0.000 0.272 14 P C -0.594 176.769 177.300 0.104 0.000 1.230 14 P CA 0.364 63.523 63.100 0.100 0.000 0.788 14 P CB 0.590 32.338 31.700 0.081 0.000 0.949 15 H N 0.951 120.020 119.070 -0.002 0.000 2.533 15 H HA 0.234 4.790 4.556 -0.000 0.000 0.281 15 H C -0.362 174.968 175.328 0.004 0.000 1.238 15 H CA -0.492 55.543 56.048 -0.022 0.000 1.024 15 H CB -1.310 28.453 29.762 0.002 0.000 1.604 15 H HN -0.083 nan 8.280 nan 0.000 0.531 16 V N 2.150 122.013 119.914 -0.085 0.000 2.529 16 V HA 0.044 4.164 4.120 -0.000 0.000 0.249 16 V C -0.147 175.816 176.094 -0.218 0.000 1.021 16 V CA 0.767 63.003 62.300 -0.107 0.000 1.203 16 V CB -1.399 30.391 31.823 -0.056 0.000 1.136 16 V HN 0.626 nan 8.190 nan 0.000 0.474 17 S N 2.742 118.272 115.700 -0.284 0.000 2.570 17 S HA 0.540 5.010 4.470 -0.000 0.000 0.286 17 S C -0.770 173.734 174.600 -0.161 0.000 1.143 17 S CA -0.962 57.049 58.200 -0.316 0.000 0.921 17 S CB 1.841 64.628 63.200 -0.688 0.000 1.108 17 S HN 0.800 nan 8.310 nan 0.000 0.456 18 E N 1.591 121.750 120.200 -0.069 0.000 7.677 18 E HA -0.172 4.178 4.350 -0.000 0.000 0.462 18 E C 0.372 176.987 176.600 0.026 0.000 0.444 18 E CA 0.878 57.278 56.400 0.000 0.000 0.787 18 E CB -0.175 29.551 29.700 0.044 0.000 0.972 18 E HN 0.787 nan 8.360 nan 0.000 0.265 19 K N 2.961 123.379 120.400 0.031 0.000 2.173 19 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 19 K C 1.915 178.553 176.600 0.062 0.000 1.046 19 K CA 1.775 58.084 56.287 0.037 0.000 0.929 19 K CB -0.321 32.197 32.500 0.030 0.000 0.720 19 K HN 0.507 nan 8.250 nan 0.000 0.453 20 A N 1.825 124.697 122.820 0.085 0.000 1.870 20 A HA -0.344 3.976 4.320 -0.000 0.000 0.219 20 A C 2.446 180.130 177.584 0.166 0.000 1.224 20 A CA 2.754 54.868 52.037 0.129 0.000 0.650 20 A CB -1.409 17.695 19.000 0.173 0.000 0.836 20 A HN 0.444 nan 8.150 nan 0.000 0.454 21 S N -0.969 114.841 115.700 0.184 0.000 2.354 21 S HA -0.216 4.253 4.470 -0.000 0.000 0.219 21 S C 2.232 176.911 174.600 0.130 0.000 1.035 21 S CA 3.111 61.430 58.200 0.198 0.000 1.037 21 S CB -1.117 62.173 63.200 0.149 0.000 0.956 21 S HN 0.961 nan 8.310 nan 0.000 0.428 22 T N -0.327 114.274 114.554 0.077 0.000 2.915 22 T HA 0.196 4.546 4.350 -0.000 0.000 0.269 22 T C 1.919 176.648 174.700 0.049 0.000 1.071 22 T CA 1.331 63.462 62.100 0.052 0.000 1.132 22 T CB -0.833 68.051 68.868 0.027 0.000 0.878 22 T HN 0.519 nan 8.240 nan 0.000 0.479 23 A N 1.577 124.427 122.820 0.051 0.000 1.873 23 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 23 A C 2.140 179.748 177.584 0.041 0.000 1.186 23 A CA 1.521 53.582 52.037 0.039 0.000 0.616 23 A CB -0.735 18.287 19.000 0.036 0.000 0.823 23 A HN 0.491 nan 8.150 nan 0.000 0.442 24 M N -0.202 119.434 119.600 0.060 0.000 2.704 24 M HA 0.089 4.569 4.480 -0.000 0.000 0.215 24 M C 1.031 177.375 176.300 0.072 0.000 1.156 24 M CA 0.964 56.294 55.300 0.050 0.000 1.002 24 M CB -0.268 32.357 32.600 0.043 0.000 1.781 24 M HN 0.530 nan 8.290 nan 0.000 0.486 25 E N -0.355 119.884 120.200 0.065 0.000 2.354 25 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 25 E C 0.213 176.836 176.600 0.038 0.000 0.841 25 E CA 0.658 57.094 56.400 0.060 0.000 1.046 25 E CB 0.318 30.057 29.700 0.064 0.000 1.040 25 E HN 0.026 nan 8.360 nan 0.000 0.504 26 K N 1.194 121.612 120.400 0.031 0.000 2.989 26 K HA 0.172 4.492 4.320 -0.000 0.000 0.264 26 K C -0.411 176.199 176.600 0.017 0.000 1.228 26 K CA 0.402 56.701 56.287 0.021 0.000 1.186 26 K CB -0.596 31.915 32.500 0.017 0.000 1.409 26 K HN 0.089 nan 8.250 nan 0.000 0.271 27 S N 1.225 116.936 115.700 0.018 0.000 4.368 27 S HA -0.018 4.452 4.470 -0.000 0.000 0.068 27 S C -0.782 173.826 174.600 0.014 0.000 0.860 27 S CA -0.067 58.140 58.200 0.012 0.000 0.853 27 S CB -1.613 61.590 63.200 0.006 0.000 0.797 27 S HN 0.758 nan 8.310 nan 0.000 0.762 28 N N 0.071 118.783 118.700 0.020 0.000 6.676 28 N HA -0.166 4.574 4.740 -0.000 0.000 0.411 28 N C -0.144 175.392 175.510 0.043 0.000 0.940 28 N CA 1.792 54.858 53.050 0.027 0.000 1.544 28 N CB -1.993 36.505 38.487 0.018 0.000 0.789 28 N HN 2.053 nan 8.380 nan 0.000 0.394 29 T N -1.996 112.591 114.554 0.055 0.000 0.541 29 T HA -0.175 4.175 4.350 -0.000 0.000 0.774 29 T C -0.393 174.383 174.700 0.126 0.000 0.992 29 T CA 0.651 62.804 62.100 0.089 0.000 4.077 29 T CB -0.576 68.342 68.868 0.083 0.000 2.303 29 T HN 1.696 nan 8.240 nan 0.000 0.398 30 I N 4.397 125.064 120.570 0.162 0.000 2.607 30 I HA 0.760 4.930 4.170 -0.000 0.000 0.290 30 I C -0.806 175.427 176.117 0.194 0.000 1.129 30 I CA -0.950 60.451 61.300 0.168 0.000 1.042 30 I CB 1.844 39.936 38.000 0.153 0.000 1.242 30 I HN 0.862 nan 8.210 nan 0.000 0.421 31 V N 8.581 128.606 119.914 0.185 0.000 2.604 31 V HA 0.843 4.963 4.120 -0.000 0.000 0.305 31 V C -1.364 174.798 176.094 0.114 0.000 1.043 31 V CA -0.346 62.020 62.300 0.109 0.000 0.888 31 V CB 1.803 33.634 31.823 0.013 0.000 0.995 31 V HN 0.819 nan 8.190 nan 0.000 0.429 32 L N 2.408 123.670 121.223 0.065 0.000 2.643 32 L HA 0.572 4.912 4.340 -0.000 0.000 0.256 32 L C -0.776 176.128 176.870 0.057 0.000 0.931 32 L CA -1.070 53.824 54.840 0.089 0.000 0.895 32 L CB 1.833 43.954 42.059 0.103 0.000 1.430 32 L HN 0.750 nan 8.230 nan 0.000 0.419 33 K N 2.321 122.734 120.400 0.021 0.000 2.472 33 K HA 0.385 4.705 4.320 -0.000 0.000 0.280 33 K C -0.655 175.969 176.600 0.041 0.000 1.028 33 K CA 0.074 56.380 56.287 0.032 0.000 1.045 33 K CB 0.615 32.991 32.500 -0.206 0.000 0.902 33 K HN 0.679 nan 8.250 nan 0.000 0.478 34 V N 2.038 122.002 119.914 0.084 0.000 2.532 34 V HA 0.617 4.737 4.120 -0.000 0.000 0.294 34 V C 0.309 176.428 176.094 0.042 0.000 1.036 34 V CA -0.253 62.068 62.300 0.034 0.000 0.876 34 V CB 0.399 32.227 31.823 0.008 0.000 1.012 34 V HN 1.130 nan 8.190 nan 0.000 0.432 35 A N 4.061 126.896 122.820 0.025 0.000 5.627 35 A HA -0.231 4.088 4.320 -0.000 0.000 0.369 35 A C 1.417 179.030 177.584 0.047 0.000 1.714 35 A CA 2.122 54.174 52.037 0.025 0.000 0.923 35 A CB -1.180 17.825 19.000 0.008 0.000 1.418 35 A HN 1.283 nan 8.150 nan 0.000 0.451 36 K N -2.013 118.406 120.400 0.032 0.000 2.600 36 K HA 0.087 4.407 4.320 -0.000 0.000 0.210 36 K C 0.474 177.081 176.600 0.012 0.000 1.650 36 K CA 0.942 57.249 56.287 0.032 0.000 1.024 36 K CB 0.215 32.737 32.500 0.037 0.000 1.370 36 K HN 0.662 nan 8.250 nan 0.000 0.619 37 D N 0.887 121.292 120.400 0.008 0.000 2.584 37 D HA 0.168 4.808 4.640 -0.000 0.000 0.254 37 D C 1.086 177.384 176.300 -0.002 0.000 1.085 37 D CA 1.068 55.069 54.000 0.001 0.000 0.971 37 D CB -0.454 40.346 40.800 -0.000 0.000 1.103 37 D HN 0.177 nan 8.370 nan 0.000 0.453 38 A N -0.261 122.557 122.820 -0.003 0.000 6.182 38 A HA -0.215 4.105 4.320 -0.000 0.000 0.285 38 A C 0.739 178.318 177.584 -0.008 0.000 1.979 38 A CA 1.929 53.961 52.037 -0.008 0.000 0.740 38 A CB -1.315 17.681 19.000 -0.006 0.000 1.172 38 A HN 0.351 nan 8.150 nan 0.000 0.388 39 T N -1.070 113.479 114.554 -0.008 0.000 3.824 39 T HA 0.324 4.674 4.350 -0.000 0.000 0.308 39 T C 0.673 175.371 174.700 -0.004 0.000 0.879 39 T CA 0.900 62.996 62.100 -0.007 0.000 0.882 39 T CB -0.198 68.666 68.868 -0.007 0.000 1.185 39 T HN 1.120 nan 8.240 nan 0.000 0.730 40 K N 1.220 121.618 120.400 -0.004 0.000 10.660 40 K HA -0.359 3.961 4.320 -0.000 0.000 0.523 40 K C 1.913 178.511 176.600 -0.003 0.000 0.379 40 K CA 1.891 58.179 56.287 0.001 0.000 1.947 40 K CB -1.810 30.693 32.500 0.005 0.000 0.758 40 K HN 0.325 nan 8.250 nan 0.000 1.189 41 A N 0.782 123.601 122.820 -0.003 0.000 1.917 41 A HA -0.290 4.029 4.320 -0.000 0.000 0.219 41 A C 1.984 179.562 177.584 -0.010 0.000 1.182 41 A CA 2.408 54.442 52.037 -0.005 0.000 0.633 41 A CB -0.517 18.481 19.000 -0.003 0.000 0.819 41 A HN 0.577 nan 8.150 nan 0.000 0.448 42 E N -0.695 119.497 120.200 -0.012 0.000 2.152 42 E HA -0.074 4.275 4.350 -0.000 0.000 0.192 42 E C 1.794 178.377 176.600 -0.028 0.000 0.983 42 E CA 1.035 57.425 56.400 -0.018 0.000 0.818 42 E CB -0.128 29.563 29.700 -0.015 0.000 0.758 42 E HN 0.788 nan 8.360 nan 0.000 0.467 43 I N -1.080 119.473 120.570 -0.027 0.000 3.578 43 I HA 0.006 4.175 4.170 -0.000 0.000 0.295 43 I C 1.882 177.972 176.117 -0.045 0.000 1.280 43 I CA 0.429 61.704 61.300 -0.042 0.000 1.347 43 I CB 0.146 38.128 38.000 -0.030 0.000 1.051 43 I HN -0.080 nan 8.210 nan 0.000 0.460 44 K N 1.483 121.866 120.400 -0.027 0.000 2.029 44 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 44 K C 2.252 178.835 176.600 -0.027 0.000 1.042 44 K CA 1.173 57.448 56.287 -0.019 0.000 0.949 44 K CB -0.223 32.274 32.500 -0.005 0.000 0.740 44 K HN 0.358 nan 8.250 nan 0.000 0.442 45 A N 1.564 124.369 122.820 -0.024 0.000 1.903 45 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 45 A C 2.364 179.923 177.584 -0.043 0.000 1.191 45 A CA 2.487 54.510 52.037 -0.023 0.000 0.638 45 A CB -1.148 17.841 19.000 -0.018 0.000 0.823 45 A HN 0.546 nan 8.150 nan 0.000 0.451 46 A N -0.759 122.020 122.820 -0.069 0.000 1.883 46 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 46 A C 2.159 179.639 177.584 -0.174 0.000 1.186 46 A CA 2.097 54.065 52.037 -0.114 0.000 0.624 46 A CB -1.054 17.862 19.000 -0.139 0.000 0.822 46 A HN 0.647 nan 8.150 nan 0.000 0.444 47 V N 0.145 119.950 119.914 -0.181 0.000 2.970 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 47 V C 2.489 178.574 176.094 -0.015 0.000 1.100 47 V CA 1.575 63.762 62.300 -0.188 0.000 1.122 47 V CB -0.808 30.951 31.823 -0.108 0.000 0.721 47 V HN 0.527 nan 8.190 nan 0.000 0.483 48 Q N 0.491 120.286 119.800 -0.010 0.000 1.946 48 Q HA -0.079 4.260 4.340 -0.000 0.000 0.199 48 Q C 2.221 178.245 176.000 0.041 0.000 0.979 48 Q CA 1.083 56.901 55.803 0.025 0.000 0.834 48 Q CB -0.384 28.361 28.738 0.012 0.000 0.899 48 Q HN 0.522 nan 8.270 nan 0.000 0.431 49 K N 1.148 121.562 120.400 0.023 0.000 1.981 49 K HA -0.094 4.225 4.320 -0.000 0.000 0.227 49 K C 1.442 178.084 176.600 0.070 0.000 1.030 49 K CA 0.483 56.790 56.287 0.034 0.000 1.042 49 K CB -1.472 31.038 32.500 0.017 0.000 0.749 49 K HN 0.056 nan 8.250 nan 0.000 0.445 50 L N 0.632 121.895 121.223 0.066 0.000 2.516 50 L HA -0.086 4.254 4.340 -0.000 0.000 0.288 50 L C 0.892 177.960 176.870 0.329 0.000 1.246 50 L CA 0.751 55.693 54.840 0.170 0.000 0.844 50 L CB -0.646 41.488 42.059 0.125 0.000 1.106 50 L HN 0.315 nan 8.230 nan 0.000 0.509 51 F N -1.555 118.400 119.950 0.009 0.000 2.635 51 F HA -0.324 4.203 4.527 -0.000 0.000 0.502 51 F C 1.357 177.164 175.800 0.011 0.000 0.538 51 F CA 1.094 59.100 58.000 0.011 0.000 1.064 51 F CB -1.829 37.179 39.000 0.014 0.000 1.751 51 F HN 0.942 nan 8.300 nan 0.000 0.268 52 E N -0.639 119.675 120.200 0.190 0.000 2.183 52 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 52 E C -0.419 176.234 176.600 0.087 0.000 1.364 52 E CA 0.674 57.135 56.400 0.102 0.000 0.700 52 E CB -1.995 27.744 29.700 0.066 0.000 1.106 52 E HN 0.839 nan 8.360 nan 0.000 0.347 53 V N -3.456 116.519 119.914 0.101 0.000 3.084 53 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 53 V C 1.068 177.199 176.094 0.062 0.000 1.311 53 V CA -0.518 61.829 62.300 0.078 0.000 1.062 53 V CB 1.701 33.581 31.823 0.096 0.000 1.113 53 V HN 0.114 nan 8.190 nan 0.000 0.468 54 E N -0.464 119.766 120.200 0.051 0.000 2.079 54 E HA 0.259 4.609 4.350 -0.000 0.000 0.191 54 E C -0.308 176.315 176.600 0.038 0.000 0.961 54 E CA 1.484 57.907 56.400 0.039 0.000 0.823 54 E CB 0.813 30.532 29.700 0.031 0.000 0.789 54 E HN 0.799 nan 8.360 nan 0.000 0.459 55 V N 2.573 122.512 119.914 0.042 0.000 3.434 55 V HA -0.191 3.929 4.120 -0.000 0.000 0.459 55 V C 0.922 177.034 176.094 0.030 0.000 0.681 55 V CA 1.008 63.331 62.300 0.039 0.000 1.967 55 V CB -1.003 30.840 31.823 0.033 0.000 2.417 55 V HN 0.464 nan 8.190 nan 0.000 0.495 56 E N 3.304 123.522 120.200 0.029 0.000 2.047 56 E HA 0.154 4.504 4.350 -0.000 0.000 0.191 56 E C 0.711 177.323 176.600 0.020 0.000 0.987 56 E CA 1.748 58.161 56.400 0.022 0.000 0.799 56 E CB 0.726 30.438 29.700 0.020 0.000 0.752 56 E HN 1.208 nan 8.360 nan 0.000 0.449 57 V N -0.223 119.706 119.914 0.025 0.000 3.088 57 V HA 0.313 4.432 4.120 -0.000 0.000 0.272 57 V C -1.907 174.208 176.094 0.035 0.000 1.611 57 V CA -0.733 61.581 62.300 0.024 0.000 0.990 57 V CB 1.762 33.595 31.823 0.017 0.000 1.234 57 V HN -0.020 nan 8.190 nan 0.000 0.453 58 V N 5.436 125.372 119.914 0.036 0.000 2.459 58 V HA 0.732 4.851 4.120 -0.000 0.000 0.295 58 V C -0.606 175.520 176.094 0.054 0.000 1.029 58 V CA -0.344 61.987 62.300 0.052 0.000 0.874 58 V CB 1.904 33.751 31.823 0.039 0.000 0.985 58 V HN 1.001 nan 8.190 nan 0.000 0.438 59 N N 3.886 122.639 118.700 0.088 0.000 2.446 59 N HA 0.507 5.247 4.740 -0.000 0.000 0.265 59 N C -0.258 175.315 175.510 0.106 0.000 0.975 59 N CA -0.293 52.810 53.050 0.088 0.000 0.928 59 N CB 1.824 40.370 38.487 0.099 0.000 1.160 59 N HN 0.874 nan 8.380 nan 0.000 0.495 60 T N -0.556 114.029 114.554 0.052 0.000 2.934 60 T HA 0.813 5.163 4.350 -0.000 0.000 0.283 60 T C -0.143 174.556 174.700 -0.002 0.000 1.005 60 T CA -0.716 61.395 62.100 0.019 0.000 1.041 60 T CB 0.914 69.779 68.868 -0.006 0.000 1.042 60 T HN 0.329 nan 8.240 nan 0.000 0.505 61 L N -0.812 120.375 121.223 -0.059 0.000 2.622 61 L HA 0.849 5.189 4.340 -0.000 0.000 0.258 61 L C -1.482 175.266 176.870 -0.203 0.000 0.996 61 L CA -1.248 53.530 54.840 -0.103 0.000 0.858 61 L CB 1.363 43.375 42.059 -0.079 0.000 1.449 61 L HN 0.511 nan 8.230 nan 0.000 0.411 62 V N 1.782 121.567 119.914 -0.214 0.000 2.435 62 V HA 0.675 4.795 4.120 -0.000 0.000 0.290 62 V C -0.175 175.677 176.094 -0.403 0.000 1.030 62 V CA -0.633 61.495 62.300 -0.287 0.000 0.881 62 V CB 1.679 33.398 31.823 -0.173 0.000 0.983 62 V HN 0.635 nan 8.190 nan 0.000 0.445 63 V N 4.679 124.183 119.914 -0.682 0.000 2.394 63 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 63 V C 0.126 175.978 176.094 -0.403 0.000 1.031 63 V CA -0.956 60.933 62.300 -0.685 0.000 0.881 63 V CB 1.591 32.623 31.823 -1.318 0.000 0.982 63 V HN 0.749 nan 8.190 nan 0.000 0.451 64 K N 3.156 123.431 120.400 -0.207 0.000 2.249 64 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 64 K C 0.512 177.099 176.600 -0.022 0.000 1.033 64 K CA 0.130 56.362 56.287 -0.092 0.000 0.946 64 K CB 1.080 33.544 32.500 -0.059 0.000 1.005 64 K HN 0.876 nan 8.250 nan 0.000 0.469 65 G N 3.341 112.159 108.800 0.031 0.000 2.364 65 G HA2 0.089 4.049 3.960 -0.000 0.000 0.267 65 G HA3 0.089 4.049 3.960 -0.000 0.000 0.267 65 G C -0.504 174.428 174.900 0.054 0.000 1.233 65 G CA -0.539 44.609 45.100 0.079 0.000 0.885 65 G HN 0.495 nan 8.290 nan 0.000 0.490 66 K N -0.002 120.435 120.400 0.062 0.000 2.397 66 K HA 0.276 4.596 4.320 -0.000 0.000 0.265 66 K C 0.337 176.964 176.600 0.045 0.000 0.982 66 K CA -0.184 56.131 56.287 0.047 0.000 0.931 66 K CB 1.172 33.702 32.500 0.050 0.000 0.943 66 K HN 0.439 nan 8.250 nan 0.000 0.501 67 V N -0.875 119.062 119.914 0.038 0.000 2.823 67 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 67 V C -0.292 175.826 176.094 0.039 0.000 1.072 67 V CA -0.552 61.773 62.300 0.042 0.000 0.937 67 V CB 1.821 33.668 31.823 0.039 0.000 1.013 67 V HN 1.039 nan 8.190 nan 0.000 0.430 68 K N 2.317 122.745 120.400 0.046 0.000 2.475 68 K HA 0.320 4.640 4.320 -0.000 0.000 0.304 68 K C 0.817 177.445 176.600 0.047 0.000 2.145 68 K CA -0.578 55.731 56.287 0.037 0.000 1.121 68 K CB -0.419 32.092 32.500 0.018 0.000 3.238 68 K HN 0.535 nan 8.250 nan 0.000 0.873 69 R N 1.432 121.927 120.500 -0.008 0.000 2.909 69 R HA -0.200 4.140 4.340 -0.000 0.000 0.723 69 R C 0.150 176.445 176.300 -0.008 0.000 0.358 69 R CA 2.161 58.211 56.100 -0.083 0.000 2.234 69 R CB -1.550 28.593 30.300 -0.262 0.000 0.570 69 R HN 0.768 nan 8.270 nan 0.000 0.703 70 H N -4.258 114.816 119.070 0.007 0.000 1.453 70 H HA -0.262 4.294 4.556 -0.000 0.000 0.091 70 H C 1.197 176.528 175.328 0.005 0.000 2.422 70 H CA 1.451 57.502 56.048 0.006 0.000 1.900 70 H CB -1.246 28.520 29.762 0.006 0.000 2.256 70 H HN 0.717 nan 8.280 nan 0.000 0.961 71 G N -2.308 106.593 108.800 0.167 0.000 2.529 71 G HA2 0.023 3.983 3.960 -0.000 0.000 0.193 71 G HA3 0.023 3.983 3.960 -0.000 0.000 0.193 71 G C 0.844 175.779 174.900 0.058 0.000 1.230 71 G CA 0.453 45.602 45.100 0.081 0.000 0.668 71 G HN 0.511 nan 8.290 nan 0.000 0.665 72 Q N -0.123 119.703 119.800 0.043 0.000 2.269 72 Q HA 0.187 4.526 4.340 -0.000 0.000 0.201 72 Q C 1.099 177.102 176.000 0.005 0.000 0.946 72 Q CA 0.399 56.212 55.803 0.018 0.000 0.877 72 Q CB 0.270 29.010 28.738 0.004 0.000 0.963 72 Q HN 0.138 nan 8.270 nan 0.000 0.472 73 R N 0.141 120.639 120.500 -0.003 0.000 2.541 73 R HA 0.525 4.865 4.340 -0.000 0.000 0.254 73 R C -0.231 176.070 176.300 0.001 0.000 1.130 73 R CA -0.385 55.654 56.100 -0.103 0.000 1.152 73 R CB 0.840 30.919 30.300 -0.369 0.000 1.222 73 R HN 0.021 nan 8.270 nan 0.000 0.579 74 I N -0.643 119.897 120.570 -0.051 0.000 2.692 74 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 74 I C -0.340 175.888 176.117 0.185 0.000 1.200 74 I CA -0.540 60.841 61.300 0.136 0.000 1.036 74 I CB 2.482 40.517 38.000 0.060 0.000 1.258 74 I HN 0.647 nan 8.210 nan 0.000 0.421 75 G N 4.628 113.605 108.800 0.295 0.000 2.432 75 G HA2 0.721 4.681 3.960 -0.000 0.000 0.331 75 G HA3 0.721 4.681 3.960 -0.000 0.000 0.331 75 G C -1.383 173.577 174.900 0.101 0.000 1.170 75 G CA -0.548 44.671 45.100 0.198 0.000 0.943 75 G HN 0.568 nan 8.290 nan 0.000 0.483 76 R N 0.496 121.041 120.500 0.076 0.000 2.621 76 R HA 0.475 4.815 4.340 -0.000 0.000 0.292 76 R C -0.137 176.196 176.300 0.055 0.000 0.969 76 R CA -0.787 55.347 56.100 0.057 0.000 0.887 76 R CB 1.801 32.129 30.300 0.046 0.000 1.180 76 R HN 0.573 nan 8.270 nan 0.000 0.450 77 R N 0.655 121.189 120.500 0.058 0.000 2.583 77 R HA 0.323 4.663 4.340 -0.000 0.000 0.268 77 R C 0.077 176.424 176.300 0.079 0.000 1.101 77 R CA -0.308 55.831 56.100 0.065 0.000 1.180 77 R CB 0.977 31.323 30.300 0.077 0.000 1.128 77 R HN 0.550 nan 8.270 nan 0.000 0.568 78 S N 0.103 115.858 115.700 0.092 0.000 2.641 78 S HA 0.136 4.606 4.470 -0.000 0.000 0.261 78 S C -0.371 174.333 174.600 0.173 0.000 1.257 78 S CA -0.495 57.770 58.200 0.108 0.000 0.983 78 S CB 0.421 63.677 63.200 0.094 0.000 0.990 78 S HN 0.397 nan 8.310 nan 0.000 0.572 79 D N 0.340 120.831 120.400 0.151 0.000 2.272 79 D HA 0.599 5.239 4.640 -0.000 0.000 0.247 79 D C -0.418 176.027 176.300 0.243 0.000 0.990 79 D CA -0.337 53.741 54.000 0.130 0.000 0.931 79 D CB 1.070 41.880 40.800 0.016 0.000 1.195 79 D HN 0.575 nan 8.370 nan 0.000 0.477 80 W N -0.718 120.556 121.300 -0.043 0.000 3.003 80 W HA 0.517 5.177 4.660 -0.000 0.000 0.362 80 W C -1.086 175.392 176.519 -0.068 0.000 1.213 80 W CA -0.855 56.457 57.345 -0.055 0.000 1.157 80 W CB 0.605 30.026 29.460 -0.065 0.000 1.493 80 W HN 0.055 nan 8.180 nan 0.000 0.589 81 K N 1.401 121.896 120.400 0.158 0.000 2.123 81 K HA 0.422 4.742 4.320 -0.000 0.000 0.259 81 K C -0.466 176.175 176.600 0.068 0.000 0.960 81 K CA -0.706 55.571 56.287 -0.017 0.000 0.872 81 K CB 2.476 34.988 32.500 0.021 0.000 1.079 81 K HN 0.293 nan 8.250 nan 0.000 0.440 82 K N 0.552 120.854 120.400 -0.164 0.000 2.123 82 K HA 0.419 4.739 4.320 -0.000 0.000 0.248 82 K C -0.033 176.496 176.600 -0.118 0.000 0.969 82 K CA -0.223 55.981 56.287 -0.138 0.000 0.882 82 K CB 1.631 33.891 32.500 -0.399 0.000 1.080 82 K HN 0.681 nan 8.250 nan 0.000 0.441 83 A N 2.179 124.915 122.820 -0.140 0.000 1.963 83 A HA 0.196 4.516 4.320 -0.000 0.000 0.211 83 A C -0.597 177.008 177.584 0.035 0.000 1.380 83 A CA 0.273 52.283 52.037 -0.044 0.000 0.690 83 A CB -0.577 18.427 19.000 0.007 0.000 1.060 83 A HN 0.862 nan 8.150 nan 0.000 0.498 84 Y N -1.284 119.053 120.300 0.062 0.000 2.685 84 Y HA -0.181 4.369 4.550 -0.000 0.000 0.073 84 Y C 0.917 176.841 175.900 0.040 0.000 1.831 84 Y CA -0.078 58.051 58.100 0.050 0.000 1.271 84 Y CB -0.667 37.812 38.460 0.032 0.000 1.918 84 Y HN 0.107 nan 8.280 nan 0.000 0.284 85 V N 1.277 121.321 119.914 0.217 0.000 2.996 85 V HA 0.019 4.139 4.120 -0.000 0.000 0.235 85 V C 0.748 176.899 176.094 0.094 0.000 1.205 85 V CA 1.089 63.467 62.300 0.129 0.000 1.225 85 V CB 0.894 32.783 31.823 0.111 0.000 0.995 85 V HN 1.084 nan 8.190 nan 0.000 0.484 86 T N 0.635 115.244 114.554 0.092 0.000 0.559 86 T HA -0.218 4.132 4.350 -0.000 0.000 0.772 86 T C -1.039 173.694 174.700 0.055 0.000 0.992 86 T CA 0.237 62.373 62.100 0.060 0.000 4.066 86 T CB -1.692 67.198 68.868 0.037 0.000 2.296 86 T HN 0.287 nan 8.240 nan 0.000 0.396 87 L N 4.140 125.393 121.223 0.050 0.000 2.316 87 L HA 0.473 4.813 4.340 -0.000 0.000 0.280 87 L C 1.655 178.545 176.870 0.035 0.000 1.006 87 L CA -1.468 53.401 54.840 0.048 0.000 0.836 87 L CB 1.510 43.603 42.059 0.058 0.000 1.221 87 L HN 0.666 nan 8.230 nan 0.000 0.418 88 K N 1.518 121.936 120.400 0.030 0.000 2.200 88 K HA -0.317 4.003 4.320 -0.000 0.000 0.206 88 K C 1.009 177.620 176.600 0.019 0.000 0.782 88 K CA 2.229 58.530 56.287 0.023 0.000 1.047 88 K CB -0.001 32.512 32.500 0.021 0.000 0.989 88 K HN 0.713 nan 8.250 nan 0.000 0.595 89 E N -3.498 116.713 120.200 0.019 0.000 3.269 89 E HA 0.093 4.443 4.350 -0.000 0.000 0.272 89 E C 0.520 177.130 176.600 0.016 0.000 1.191 89 E CA 0.683 57.093 56.400 0.015 0.000 1.940 89 E CB -0.399 29.308 29.700 0.012 0.000 2.232 89 E HN 0.270 nan 8.360 nan 0.000 0.979 90 G N 3.793 112.603 108.800 0.015 0.000 2.734 90 G HA2 0.065 4.025 3.960 -0.000 0.000 0.287 90 G HA3 0.065 4.025 3.960 -0.000 0.000 0.287 90 G C 0.025 174.936 174.900 0.018 0.000 0.728 90 G CA 0.178 45.286 45.100 0.014 0.000 1.999 90 G HN -0.038 nan 8.290 nan 0.000 0.535 91 Q N 1.218 121.030 119.800 0.019 0.000 2.304 91 Q HA 0.167 4.507 4.340 -0.000 0.000 0.260 91 Q C 0.101 176.111 176.000 0.016 0.000 0.965 91 Q CA -0.126 55.691 55.803 0.023 0.000 0.898 91 Q CB 1.029 29.782 28.738 0.026 0.000 1.196 91 Q HN 0.552 nan 8.270 nan 0.000 0.402 92 N N 0.923 119.633 118.700 0.016 0.000 3.039 92 N HA 0.245 4.985 4.740 -0.000 0.000 0.188 92 N C -0.402 175.103 175.510 -0.008 0.000 1.310 92 N CA -0.141 52.911 53.050 0.004 0.000 1.111 92 N CB 0.128 38.617 38.487 0.003 0.000 1.311 92 N HN 0.257 nan 8.380 nan 0.000 0.490 93 L N 0.000 121.211 121.223 -0.020 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 93 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502