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 3orb_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N -1.135 119.437 120.570 0.005 0.000 5.422 2 I HA 0.240 4.409 4.170 -0.001 0.000 0.352 2 I C -0.374 175.745 176.117 0.003 0.000 1.144 2 I CA -0.206 61.096 61.300 0.004 0.000 1.603 2 I CB 0.556 38.558 38.000 0.003 0.000 1.902 2 I HN 0.221 nan 8.210 nan 0.000 0.651 3 R N 2.274 122.776 120.500 0.004 0.000 2.533 3 R HA 0.519 4.858 4.340 -0.001 0.000 0.288 3 R C -0.778 175.525 176.300 0.005 0.000 1.039 3 R CA -0.612 55.491 56.100 0.004 0.000 0.909 3 R CB 2.271 32.572 30.300 0.002 0.000 1.195 3 R HN -0.096 nan 8.270 nan 0.000 0.438 4 E N 2.181 122.384 120.200 0.006 0.000 2.415 4 E HA -0.081 4.269 4.350 -0.001 0.000 0.262 4 E C 0.482 177.087 176.600 0.009 0.000 1.038 4 E CA 0.288 56.692 56.400 0.007 0.000 0.921 4 E CB 0.959 30.663 29.700 0.006 0.000 0.950 4 E HN 0.757 nan 8.360 nan 0.000 0.438 5 E N 3.041 123.247 120.200 0.011 0.000 2.204 5 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 5 E C 1.573 178.182 176.600 0.014 0.000 0.990 5 E CA 0.890 57.299 56.400 0.014 0.000 0.821 5 E CB 0.219 29.928 29.700 0.015 0.000 0.750 5 E HN 0.379 nan 8.360 nan 0.000 0.477 6 R N 0.250 120.757 120.500 0.011 0.000 2.097 6 R HA -0.189 4.150 4.340 -0.001 0.000 0.236 6 R C 2.427 178.734 176.300 0.011 0.000 1.135 6 R CA 1.545 57.652 56.100 0.011 0.000 0.934 6 R CB -0.764 29.541 30.300 0.009 0.000 0.846 6 R HN 0.157 nan 8.270 nan 0.000 0.431 7 L N 1.538 122.766 121.223 0.009 0.000 2.700 7 L HA 0.004 4.343 4.340 -0.001 0.000 0.240 7 L C 0.650 177.524 176.870 0.007 0.000 1.162 7 L CA 1.274 56.118 54.840 0.007 0.000 0.874 7 L CB -0.032 42.030 42.059 0.005 0.000 1.001 7 L HN 0.181 nan 8.230 nan 0.000 0.447 8 L N 0.910 122.139 121.223 0.010 0.000 2.851 8 L HA 0.114 4.454 4.340 -0.001 0.000 0.237 8 L C 0.611 177.490 176.870 0.015 0.000 1.257 8 L CA 0.013 54.859 54.840 0.009 0.000 1.061 8 L CB -0.715 41.352 42.059 0.013 0.000 1.372 8 L HN 0.468 nan 8.230 nan 0.000 0.493 9 K N 0.081 120.489 120.400 0.014 0.000 2.765 9 K HA 0.212 4.531 4.320 -0.001 0.000 0.246 9 K C 0.784 177.389 176.600 0.009 0.000 1.254 9 K CA -0.145 56.151 56.287 0.016 0.000 1.219 9 K CB 0.471 32.981 32.500 0.016 0.000 1.747 9 K HN 0.104 nan 8.250 nan 0.000 0.372 10 V N -1.709 118.206 119.914 0.001 0.000 3.612 10 V HA 0.256 4.376 4.120 -0.001 0.000 0.268 10 V C 0.290 176.377 176.094 -0.012 0.000 1.365 10 V CA -0.261 62.037 62.300 -0.003 0.000 1.044 10 V CB -0.107 31.711 31.823 -0.009 0.000 0.820 10 V HN 0.422 nan 8.190 nan 0.000 0.444 11 L N 2.260 123.469 121.223 -0.024 0.000 2.401 11 L HA 0.454 4.794 4.340 -0.001 0.000 0.283 11 L C 1.643 178.513 176.870 0.000 0.000 1.151 11 L CA -0.206 54.609 54.840 -0.042 0.000 0.942 11 L CB 0.454 42.448 42.059 -0.109 0.000 1.283 11 L HN 0.250 nan 8.230 nan 0.000 0.442 12 R N 2.247 122.749 120.500 0.003 0.000 2.075 12 R HA 0.256 4.596 4.340 -0.001 0.000 0.226 12 R C 0.429 176.734 176.300 0.009 0.000 1.114 12 R CA 0.708 56.812 56.100 0.007 0.000 0.972 12 R CB 0.332 30.632 30.300 0.001 0.000 0.869 12 R HN 0.689 nan 8.270 nan 0.000 0.437 13 A N 0.537 123.361 122.820 0.007 0.000 2.583 13 A HA 0.458 4.778 4.320 -0.001 0.000 0.292 13 A C -2.812 174.790 177.584 0.031 0.000 1.045 13 A CA -1.167 50.880 52.037 0.016 0.000 0.672 13 A CB 1.739 20.724 19.000 -0.024 0.000 1.283 13 A HN -0.127 nan 8.150 nan 0.000 0.419 14 P HA 0.313 nan 4.420 nan 0.000 0.281 14 P C -0.801 176.557 177.300 0.097 0.000 1.249 14 P CA 0.168 63.316 63.100 0.080 0.000 0.810 14 P CB 0.803 32.556 31.700 0.088 0.000 1.008 15 H N 1.137 120.198 119.070 -0.016 0.000 2.452 15 H HA 0.257 4.813 4.556 -0.001 0.000 0.240 15 H C -0.398 174.925 175.328 -0.007 0.000 1.498 15 H CA -0.502 55.532 56.048 -0.024 0.000 1.142 15 H CB -1.220 28.553 29.762 0.018 0.000 1.599 15 H HN -0.084 nan 8.280 nan 0.000 0.527 16 V N 2.441 122.314 119.914 -0.068 0.000 2.357 16 V HA 0.071 4.191 4.120 -0.001 0.000 0.239 16 V C -0.194 175.795 176.094 -0.174 0.000 1.168 16 V CA 0.691 62.943 62.300 -0.080 0.000 1.262 16 V CB -1.257 30.542 31.823 -0.041 0.000 1.314 16 V HN 0.658 nan 8.190 nan 0.000 0.486 17 S N 2.977 118.544 115.700 -0.222 0.000 2.605 17 S HA 0.537 5.007 4.470 -0.001 0.000 0.279 17 S C -0.827 173.688 174.600 -0.142 0.000 1.166 17 S CA -0.886 57.144 58.200 -0.284 0.000 0.975 17 S CB 1.770 64.569 63.200 -0.670 0.000 1.111 17 S HN 0.737 nan 8.310 nan 0.000 0.465 18 E N 1.627 121.788 120.200 -0.065 0.000 7.683 18 E HA -0.148 4.202 4.350 -0.001 0.000 0.459 18 E C 0.425 177.036 176.600 0.018 0.000 0.466 18 E CA 0.581 56.980 56.400 -0.003 0.000 0.834 18 E CB -0.290 29.434 29.700 0.039 0.000 0.971 18 E HN 0.735 nan 8.360 nan 0.000 0.262 19 K N 2.584 122.998 120.400 0.024 0.000 2.081 19 K HA -0.347 3.973 4.320 -0.001 0.000 0.222 19 K C 1.887 178.521 176.600 0.057 0.000 1.055 19 K CA 2.659 58.966 56.287 0.034 0.000 0.954 19 K CB -0.576 31.944 32.500 0.033 0.000 0.732 19 K HN 0.640 nan 8.250 nan 0.000 0.458 20 A N 1.348 124.213 122.820 0.076 0.000 1.887 20 A HA -0.386 3.933 4.320 -0.001 0.000 0.225 20 A C 2.348 180.016 177.584 0.139 0.000 1.464 20 A CA 3.195 55.303 52.037 0.119 0.000 0.717 20 A CB -1.538 17.554 19.000 0.153 0.000 0.848 20 A HN 0.462 nan 8.150 nan 0.000 0.477 21 S N -1.390 114.384 115.700 0.125 0.000 2.359 21 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 21 S C 2.214 176.869 174.600 0.090 0.000 1.035 21 S CA 2.851 61.120 58.200 0.115 0.000 1.018 21 S CB -0.985 62.260 63.200 0.074 0.000 0.876 21 S HN 1.009 nan 8.310 nan 0.000 0.448 22 T N -0.473 114.116 114.554 0.059 0.000 2.812 22 T HA 0.228 4.578 4.350 -0.001 0.000 0.264 22 T C 1.978 176.709 174.700 0.051 0.000 1.042 22 T CA 1.203 63.330 62.100 0.046 0.000 1.140 22 T CB -0.937 67.946 68.868 0.024 0.000 0.870 22 T HN 0.461 nan 8.240 nan 0.000 0.445 23 A N 0.734 123.587 122.820 0.054 0.000 2.121 23 A HA 0.313 4.632 4.320 -0.001 0.000 0.218 23 A C 1.932 179.552 177.584 0.060 0.000 1.154 23 A CA 1.022 53.089 52.037 0.049 0.000 0.679 23 A CB -0.697 18.330 19.000 0.044 0.000 0.795 23 A HN 0.533 nan 8.150 nan 0.000 0.458 24 M N -0.352 119.299 119.600 0.086 0.000 3.029 24 M HA 0.263 4.743 4.480 -0.001 0.000 0.267 24 M C 0.599 176.957 176.300 0.096 0.000 1.270 24 M CA 0.397 55.757 55.300 0.099 0.000 1.101 24 M CB 0.032 32.727 32.600 0.159 0.000 1.266 24 M HN 0.383 nan 8.290 nan 0.000 0.503 25 E N -0.795 119.447 120.200 0.071 0.000 2.661 25 E HA 0.141 4.490 4.350 -0.001 0.000 0.202 25 E C -0.004 176.624 176.600 0.047 0.000 0.911 25 E CA 0.430 56.868 56.400 0.063 0.000 1.581 25 E CB 0.418 30.156 29.700 0.062 0.000 1.667 25 E HN 0.053 nan 8.360 nan 0.000 0.911 26 K N 1.107 121.532 120.400 0.040 0.000 3.358 26 K HA 0.219 4.538 4.320 -0.001 0.000 0.297 26 K C -0.269 176.349 176.600 0.030 0.000 1.064 26 K CA 0.490 56.796 56.287 0.031 0.000 1.144 26 K CB -0.372 32.144 32.500 0.027 0.000 1.289 26 K HN 0.075 nan 8.250 nan 0.000 0.372 27 S N 0.988 116.708 115.700 0.034 0.000 4.260 27 S HA 0.006 4.476 4.470 -0.001 0.000 0.073 27 S C -0.975 173.647 174.600 0.036 0.000 0.861 27 S CA -0.068 58.150 58.200 0.030 0.000 0.846 27 S CB -1.577 61.639 63.200 0.027 0.000 0.866 27 S HN 0.792 nan 8.310 nan 0.000 0.753 28 N N -0.148 118.575 118.700 0.038 0.000 6.481 28 N HA -0.121 4.619 4.740 -0.001 0.000 0.407 28 N C -0.265 175.283 175.510 0.062 0.000 0.969 28 N CA 1.399 54.475 53.050 0.044 0.000 1.867 28 N CB -1.932 36.575 38.487 0.035 0.000 0.742 28 N HN 1.839 nan 8.380 nan 0.000 0.489 29 T N -1.699 112.895 114.554 0.067 0.000 0.541 29 T HA -0.136 4.214 4.350 -0.001 0.000 0.774 29 T C -0.534 174.229 174.700 0.105 0.000 0.992 29 T CA 0.676 62.832 62.100 0.094 0.000 4.077 29 T CB -0.554 68.388 68.868 0.124 0.000 2.303 29 T HN 1.914 nan 8.240 nan 0.000 0.398 30 I N 3.991 124.626 120.570 0.108 0.000 2.667 30 I HA 0.654 4.824 4.170 -0.001 0.000 0.288 30 I C -0.616 175.532 176.117 0.051 0.000 1.267 30 I CA -0.836 60.514 61.300 0.083 0.000 1.055 30 I CB 1.491 39.537 38.000 0.077 0.000 1.294 30 I HN 0.874 nan 8.210 nan 0.000 0.429 31 V N 8.499 128.423 119.914 0.016 0.000 2.612 31 V HA 0.859 4.979 4.120 -0.001 0.000 0.301 31 V C -1.010 175.077 176.094 -0.013 0.000 1.046 31 V CA -0.190 62.052 62.300 -0.098 0.000 0.946 31 V CB 1.719 33.366 31.823 -0.292 0.000 1.003 31 V HN 0.790 nan 8.190 nan 0.000 0.459 32 L N 2.061 123.270 121.223 -0.023 0.000 2.643 32 L HA 0.552 4.892 4.340 -0.001 0.000 0.256 32 L C -0.707 176.201 176.870 0.062 0.000 0.931 32 L CA -1.047 53.816 54.840 0.038 0.000 0.895 32 L CB 1.741 43.805 42.059 0.009 0.000 1.430 32 L HN 0.727 nan 8.230 nan 0.000 0.419 33 K N 2.330 122.779 120.400 0.081 0.000 2.419 33 K HA 0.436 4.756 4.320 -0.001 0.000 0.282 33 K C -0.703 175.942 176.600 0.075 0.000 1.056 33 K CA -0.147 56.217 56.287 0.128 0.000 1.035 33 K CB 0.560 33.006 32.500 -0.089 0.000 0.921 33 K HN 0.678 nan 8.250 nan 0.000 0.472 34 V N 2.295 122.268 119.914 0.099 0.000 2.462 34 V HA 0.624 4.744 4.120 -0.001 0.000 0.288 34 V C 0.366 176.490 176.094 0.050 0.000 1.020 34 V CA -0.286 62.039 62.300 0.042 0.000 0.857 34 V CB 0.231 32.058 31.823 0.006 0.000 1.013 34 V HN 1.104 nan 8.190 nan 0.000 0.431 35 A N 3.978 126.823 122.820 0.041 0.000 5.568 35 A HA -0.224 4.096 4.320 -0.001 0.000 0.322 35 A C 1.383 179.000 177.584 0.056 0.000 1.802 35 A CA 2.070 54.130 52.037 0.038 0.000 0.727 35 A CB -1.286 17.726 19.000 0.020 0.000 1.362 35 A HN 1.168 nan 8.150 nan 0.000 0.396 36 K N -2.280 118.142 120.400 0.036 0.000 2.473 36 K HA 0.059 4.378 4.320 -0.001 0.000 0.183 36 K C 0.522 177.131 176.600 0.014 0.000 1.854 36 K CA 0.823 57.130 56.287 0.032 0.000 1.084 36 K CB 0.174 32.696 32.500 0.037 0.000 1.684 36 K HN 0.664 nan 8.250 nan 0.000 0.565 37 D N 1.047 121.455 120.400 0.012 0.000 2.527 37 D HA 0.137 4.777 4.640 -0.001 0.000 0.249 37 D C 1.000 177.301 176.300 0.001 0.000 1.029 37 D CA 1.015 55.018 54.000 0.005 0.000 0.951 37 D CB -0.243 40.561 40.800 0.006 0.000 1.093 37 D HN 0.196 nan 8.370 nan 0.000 0.464 38 A N -0.100 122.721 122.820 0.002 0.000 6.422 38 A HA -0.210 4.109 4.320 -0.001 0.000 0.454 38 A C 0.683 178.264 177.584 -0.005 0.000 1.936 38 A CA 1.781 53.816 52.037 -0.003 0.000 1.473 38 A CB -1.093 17.905 19.000 -0.003 0.000 1.249 38 A HN 0.326 nan 8.150 nan 0.000 0.562 39 T N -0.726 113.824 114.554 -0.007 0.000 3.993 39 T HA 0.323 4.673 4.350 -0.001 0.000 0.314 39 T C 0.682 175.379 174.700 -0.006 0.000 0.879 39 T CA 0.808 62.904 62.100 -0.006 0.000 0.892 39 T CB -0.196 68.669 68.868 -0.005 0.000 1.155 39 T HN 1.095 nan 8.240 nan 0.000 0.677 40 K N 1.055 121.450 120.400 -0.007 0.000 11.134 40 K HA -0.354 3.966 4.320 -0.001 0.000 0.527 40 K C 1.969 178.564 176.600 -0.008 0.000 0.391 40 K CA 1.761 58.044 56.287 -0.006 0.000 1.928 40 K CB -1.863 30.636 32.500 -0.002 0.000 0.781 40 K HN 0.298 nan 8.250 nan 0.000 1.243 41 A N 0.914 123.730 122.820 -0.006 0.000 1.882 41 A HA -0.373 3.947 4.320 -0.001 0.000 0.220 41 A C 1.983 179.562 177.584 -0.009 0.000 1.253 41 A CA 2.859 54.893 52.037 -0.006 0.000 0.664 41 A CB -0.853 18.145 19.000 -0.004 0.000 0.838 41 A HN 0.647 nan 8.150 nan 0.000 0.460 42 E N -0.525 119.669 120.200 -0.009 0.000 2.085 42 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 42 E C 1.852 178.441 176.600 -0.018 0.000 0.994 42 E CA 1.479 57.873 56.400 -0.010 0.000 0.801 42 E CB -0.236 29.459 29.700 -0.008 0.000 0.743 42 E HN 0.776 nan 8.360 nan 0.000 0.453 43 I N -1.043 119.513 120.570 -0.022 0.000 3.251 43 I HA -0.060 4.109 4.170 -0.001 0.000 0.277 43 I C 2.049 178.137 176.117 -0.049 0.000 1.268 43 I CA 0.650 61.927 61.300 -0.038 0.000 1.449 43 I CB 0.003 37.983 38.000 -0.034 0.000 1.083 43 I HN -0.014 nan 8.210 nan 0.000 0.464 44 K N 1.733 122.114 120.400 -0.031 0.000 2.044 44 K HA -0.021 4.299 4.320 -0.001 0.000 0.204 44 K C 2.213 178.797 176.600 -0.027 0.000 1.045 44 K CA 1.218 57.488 56.287 -0.028 0.000 0.951 44 K CB -0.205 32.288 32.500 -0.013 0.000 0.738 44 K HN 0.368 nan 8.250 nan 0.000 0.443 45 A N 1.683 124.493 122.820 -0.017 0.000 1.881 45 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 45 A C 2.413 179.990 177.584 -0.012 0.000 1.215 45 A CA 2.738 54.770 52.037 -0.009 0.000 0.648 45 A CB -1.250 17.747 19.000 -0.005 0.000 0.832 45 A HN 0.556 nan 8.150 nan 0.000 0.455 46 A N -0.944 121.860 122.820 -0.027 0.000 1.883 46 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 46 A C 2.199 179.746 177.584 -0.062 0.000 1.186 46 A CA 2.049 54.065 52.037 -0.035 0.000 0.624 46 A CB -1.087 17.881 19.000 -0.053 0.000 0.822 46 A HN 0.615 nan 8.150 nan 0.000 0.444 47 V N 0.346 120.188 119.914 -0.119 0.000 2.720 47 V HA -0.255 3.865 4.120 -0.001 0.000 0.256 47 V C 2.614 178.698 176.094 -0.015 0.000 1.082 47 V CA 1.871 64.067 62.300 -0.174 0.000 1.101 47 V CB -0.826 30.889 31.823 -0.180 0.000 0.693 47 V HN 0.577 nan 8.190 nan 0.000 0.479 48 Q N 0.098 119.901 119.800 0.005 0.000 1.969 48 Q HA -0.112 4.227 4.340 -0.001 0.000 0.198 48 Q C 2.313 178.349 176.000 0.060 0.000 0.978 48 Q CA 1.052 56.876 55.803 0.035 0.000 0.830 48 Q CB -0.371 28.379 28.738 0.020 0.000 0.896 48 Q HN 0.523 nan 8.270 nan 0.000 0.431 49 K N 1.041 121.473 120.400 0.052 0.000 1.965 49 K HA -0.070 4.249 4.320 -0.001 0.000 0.220 49 K C 1.457 178.119 176.600 0.103 0.000 1.046 49 K CA 0.559 56.883 56.287 0.062 0.000 0.974 49 K CB -1.282 31.246 32.500 0.048 0.000 0.738 49 K HN 0.059 nan 8.250 nan 0.000 0.444 50 L N 0.305 121.614 121.223 0.144 0.000 2.482 50 L HA -0.009 4.331 4.340 -0.001 0.000 0.273 50 L C 0.919 178.045 176.870 0.426 0.000 1.228 50 L CA 0.669 55.665 54.840 0.261 0.000 0.827 50 L CB -0.493 41.783 42.059 0.362 0.000 1.099 50 L HN 0.309 nan 8.230 nan 0.000 0.494 51 F N -1.726 118.229 119.950 0.008 0.000 2.611 51 F HA -0.347 4.179 4.527 -0.000 0.000 0.542 51 F C 1.367 177.172 175.800 0.009 0.000 0.522 51 F CA 1.241 59.246 58.000 0.009 0.000 0.997 51 F CB -1.472 37.535 39.000 0.011 0.000 1.739 51 F HN 0.897 nan 8.300 nan 0.000 0.263 52 E N -0.961 119.344 120.200 0.176 0.000 2.360 52 E HA -0.148 4.201 4.350 -0.001 0.000 0.238 52 E C -0.433 176.219 176.600 0.087 0.000 1.186 52 E CA 0.636 57.093 56.400 0.095 0.000 0.719 52 E CB -2.332 27.398 29.700 0.051 0.000 1.236 52 E HN 1.001 nan 8.360 nan 0.000 0.386 53 V N -4.413 115.562 119.914 0.102 0.000 3.158 53 V HA 0.454 4.574 4.120 -0.001 0.000 0.311 53 V C 1.118 177.245 176.094 0.055 0.000 1.181 53 V CA -0.644 61.703 62.300 0.077 0.000 1.054 53 V CB 1.957 33.836 31.823 0.094 0.000 1.085 53 V HN 0.064 nan 8.190 nan 0.000 0.446 54 E N -0.061 120.164 120.200 0.043 0.000 2.042 54 E HA 0.170 4.520 4.350 -0.001 0.000 0.189 54 E C 0.032 176.646 176.600 0.024 0.000 0.974 54 E CA 1.646 58.064 56.400 0.031 0.000 0.806 54 E CB 0.376 30.091 29.700 0.026 0.000 0.769 54 E HN 0.901 nan 8.360 nan 0.000 0.451 55 V N 2.429 122.358 119.914 0.025 0.000 3.765 55 V HA -0.200 3.919 4.120 -0.001 0.000 0.447 55 V C 0.991 177.094 176.094 0.015 0.000 0.680 55 V CA 0.990 63.301 62.300 0.018 0.000 1.894 55 V CB -1.021 30.807 31.823 0.008 0.000 2.321 55 V HN 0.421 nan 8.190 nan 0.000 0.492 56 E N 2.893 123.104 120.200 0.017 0.000 2.017 56 E HA 0.068 4.418 4.350 -0.001 0.000 0.193 56 E C 0.736 177.342 176.600 0.011 0.000 0.997 56 E CA 1.918 58.326 56.400 0.013 0.000 0.804 56 E CB 0.512 30.220 29.700 0.014 0.000 0.757 56 E HN 0.950 nan 8.360 nan 0.000 0.448 57 V N -0.220 119.702 119.914 0.013 0.000 3.036 57 V HA 0.271 4.391 4.120 -0.001 0.000 0.280 57 V C -1.784 174.321 176.094 0.019 0.000 1.497 57 V CA -0.666 61.640 62.300 0.011 0.000 0.982 57 V CB 1.812 33.638 31.823 0.006 0.000 1.171 57 V HN 0.015 nan 8.190 nan 0.000 0.444 58 V N 5.989 125.913 119.914 0.017 0.000 2.370 58 V HA 0.707 4.827 4.120 -0.001 0.000 0.283 58 V C -0.264 175.851 176.094 0.035 0.000 1.023 58 V CA -0.231 62.087 62.300 0.030 0.000 0.857 58 V CB 1.551 33.383 31.823 0.015 0.000 0.985 58 V HN 0.986 nan 8.190 nan 0.000 0.443 59 N N 3.858 122.596 118.700 0.063 0.000 2.509 59 N HA 0.688 5.428 4.740 -0.001 0.000 0.287 59 N C -0.189 175.374 175.510 0.088 0.000 1.121 59 N CA -0.112 52.971 53.050 0.056 0.000 0.977 59 N CB 1.828 40.331 38.487 0.027 0.000 1.167 59 N HN 0.955 nan 8.380 nan 0.000 0.476 60 T N -1.743 112.841 114.554 0.050 0.000 2.906 60 T HA 0.828 5.178 4.350 -0.001 0.000 0.295 60 T C -0.786 173.921 174.700 0.012 0.000 1.075 60 T CA -0.808 61.313 62.100 0.035 0.000 1.005 60 T CB 1.065 69.934 68.868 0.001 0.000 1.136 60 T HN 0.385 nan 8.240 nan 0.000 0.498 61 L N -0.749 120.456 121.223 -0.030 0.000 2.568 61 L HA 0.933 5.273 4.340 -0.001 0.000 0.257 61 L C -1.608 175.157 176.870 -0.174 0.000 1.024 61 L CA -1.212 53.581 54.840 -0.078 0.000 0.854 61 L CB 1.244 43.275 42.059 -0.048 0.000 1.460 61 L HN 0.549 nan 8.230 nan 0.000 0.409 62 V N 1.053 120.854 119.914 -0.190 0.000 2.513 62 V HA 0.720 4.839 4.120 -0.001 0.000 0.299 62 V C -0.359 175.522 176.094 -0.354 0.000 1.035 62 V CA -0.686 61.459 62.300 -0.258 0.000 0.889 62 V CB 1.864 33.596 31.823 -0.153 0.000 0.988 62 V HN 0.632 nan 8.190 nan 0.000 0.440 63 V N 4.157 123.724 119.914 -0.579 0.000 2.370 63 V HA 0.431 4.550 4.120 -0.001 0.000 0.279 63 V C -0.001 175.913 176.094 -0.301 0.000 1.029 63 V CA -0.944 60.990 62.300 -0.609 0.000 0.870 63 V CB 1.558 32.599 31.823 -1.304 0.000 0.984 63 V HN 0.745 nan 8.190 nan 0.000 0.451 64 K N 3.514 123.826 120.400 -0.147 0.000 2.276 64 K HA 0.485 4.804 4.320 -0.001 0.000 0.285 64 K C 0.556 177.169 176.600 0.022 0.000 1.062 64 K CA 0.083 56.342 56.287 -0.047 0.000 0.918 64 K CB 1.116 33.594 32.500 -0.036 0.000 1.055 64 K HN 0.871 nan 8.250 nan 0.000 0.477 65 G N 4.034 112.873 108.800 0.066 0.000 2.334 65 G HA2 0.008 3.968 3.960 -0.001 0.000 0.261 65 G HA3 0.008 3.968 3.960 -0.001 0.000 0.261 65 G C -0.314 174.632 174.900 0.076 0.000 1.257 65 G CA -0.403 44.763 45.100 0.109 0.000 0.935 65 G HN 0.491 nan 8.290 nan 0.000 0.480 66 K N 0.128 120.578 120.400 0.083 0.000 2.455 66 K HA 0.192 4.512 4.320 -0.001 0.000 0.269 66 K C 0.234 176.867 176.600 0.055 0.000 0.972 66 K CA 0.076 56.400 56.287 0.062 0.000 0.938 66 K CB 1.296 33.835 32.500 0.065 0.000 0.931 66 K HN 0.421 nan 8.250 nan 0.000 0.507 67 V N 0.814 120.755 119.914 0.045 0.000 2.789 67 V HA 0.515 4.634 4.120 -0.001 0.000 0.311 67 V C -0.332 175.789 176.094 0.045 0.000 1.073 67 V CA -0.438 61.889 62.300 0.045 0.000 0.921 67 V CB 1.790 33.635 31.823 0.036 0.000 1.009 67 V HN 1.016 nan 8.190 nan 0.000 0.426 68 K N 3.707 124.140 120.400 0.055 0.000 2.889 68 K HA 0.332 4.651 4.320 -0.001 0.000 0.271 68 K C 1.069 177.716 176.600 0.078 0.000 2.413 68 K CA -0.503 55.817 56.287 0.055 0.000 1.326 68 K CB -0.352 32.174 32.500 0.043 0.000 2.681 68 K HN 0.498 nan 8.250 nan 0.000 0.360 69 R N 1.315 121.865 120.500 0.083 0.000 1.301 69 R HA -0.136 4.204 4.340 -0.001 0.000 0.064 69 R C 0.336 176.715 176.300 0.131 0.000 0.416 69 R CA 1.867 58.008 56.100 0.068 0.000 2.096 69 R CB -1.282 29.015 30.300 -0.004 0.000 0.461 69 R HN 0.592 nan 8.270 nan 0.000 0.780 70 H N -3.661 115.413 119.070 0.007 0.000 1.465 70 H HA -0.264 4.292 4.556 -0.001 0.000 0.103 70 H C 1.302 176.633 175.328 0.006 0.000 2.498 70 H CA 1.609 57.660 56.048 0.006 0.000 1.888 70 H CB -1.099 28.666 29.762 0.006 0.000 2.243 70 H HN 0.715 nan 8.280 nan 0.000 0.955 71 G N -2.654 106.245 108.800 0.165 0.000 2.798 71 G HA2 0.032 3.992 3.960 -0.001 0.000 0.202 71 G HA3 0.032 3.992 3.960 -0.001 0.000 0.202 71 G C 0.936 175.874 174.900 0.063 0.000 1.149 71 G CA 0.473 45.621 45.100 0.080 0.000 0.713 71 G HN 0.485 nan 8.290 nan 0.000 0.749 72 Q N -0.261 119.576 119.800 0.060 0.000 2.373 72 Q HA 0.246 4.585 4.340 -0.001 0.000 0.210 72 Q C 0.990 177.001 176.000 0.018 0.000 0.913 72 Q CA 0.102 55.924 55.803 0.032 0.000 0.911 72 Q CB 0.497 29.247 28.738 0.021 0.000 1.040 72 Q HN 0.142 nan 8.270 nan 0.000 0.521 73 R N 0.359 120.873 120.500 0.024 0.000 2.541 73 R HA 0.509 4.849 4.340 -0.001 0.000 0.263 73 R C -0.321 175.944 176.300 -0.057 0.000 1.112 73 R CA -0.289 55.758 56.100 -0.088 0.000 1.170 73 R CB 0.981 31.116 30.300 -0.274 0.000 1.167 73 R HN 0.043 nan 8.270 nan 0.000 0.582 74 I N -0.765 119.707 120.570 -0.163 0.000 2.752 74 I HA 0.383 4.553 4.170 -0.001 0.000 0.295 74 I C -0.507 175.579 176.117 -0.052 0.000 1.219 74 I CA -0.533 60.748 61.300 -0.030 0.000 1.030 74 I CB 2.488 40.484 38.000 -0.006 0.000 1.259 74 I HN 0.686 nan 8.210 nan 0.000 0.423 75 G N 4.406 113.254 108.800 0.081 0.000 2.511 75 G HA2 0.741 4.701 3.960 -0.001 0.000 0.318 75 G HA3 0.741 4.701 3.960 -0.001 0.000 0.318 75 G C -1.583 173.351 174.900 0.057 0.000 1.210 75 G CA -0.613 44.532 45.100 0.075 0.000 0.969 75 G HN 0.617 nan 8.290 nan 0.000 0.484 76 R N 0.002 120.530 120.500 0.046 0.000 2.621 76 R HA 0.427 4.766 4.340 -0.001 0.000 0.284 76 R C -0.183 176.146 176.300 0.049 0.000 0.998 76 R CA -0.753 55.373 56.100 0.044 0.000 0.895 76 R CB 1.851 32.171 30.300 0.032 0.000 1.195 76 R HN 0.606 nan 8.270 nan 0.000 0.450 77 R N 0.954 121.489 120.500 0.058 0.000 2.583 77 R HA 0.336 4.676 4.340 -0.001 0.000 0.268 77 R C -0.072 176.274 176.300 0.077 0.000 1.101 77 R CA -0.472 55.667 56.100 0.064 0.000 1.180 77 R CB 0.940 31.285 30.300 0.076 0.000 1.128 77 R HN 0.521 nan 8.270 nan 0.000 0.568 78 S N 0.319 116.072 115.700 0.088 0.000 2.632 78 S HA 0.146 4.616 4.470 -0.001 0.000 0.267 78 S C -0.400 174.307 174.600 0.178 0.000 1.276 78 S CA -0.713 57.549 58.200 0.103 0.000 0.998 78 S CB 0.683 63.934 63.200 0.084 0.000 0.953 78 S HN 0.381 nan 8.310 nan 0.000 0.547 79 D N 1.267 121.758 120.400 0.152 0.000 2.229 79 D HA 0.486 5.126 4.640 -0.001 0.000 0.249 79 D C -0.377 176.080 176.300 0.262 0.000 1.027 79 D CA -0.221 53.871 54.000 0.154 0.000 0.923 79 D CB 0.893 41.716 40.800 0.038 0.000 1.174 79 D HN 0.566 nan 8.370 nan 0.000 0.443 80 W N -0.192 121.087 121.300 -0.035 0.000 3.062 80 W HA 0.494 5.154 4.660 -0.000 0.000 0.336 80 W C -0.960 175.524 176.519 -0.058 0.000 1.224 80 W CA -1.066 56.251 57.345 -0.046 0.000 1.159 80 W CB 0.645 30.070 29.460 -0.058 0.000 1.454 80 W HN 0.131 nan 8.180 nan 0.000 0.569 81 K N 2.188 122.658 120.400 0.116 0.000 2.183 81 K HA 0.323 4.643 4.320 -0.001 0.000 0.274 81 K C -0.431 176.169 176.600 0.000 0.000 1.009 81 K CA -0.392 55.869 56.287 -0.043 0.000 0.888 81 K CB 1.480 33.985 32.500 0.008 0.000 1.078 81 K HN 0.431 nan 8.250 nan 0.000 0.459 82 K N 2.177 122.452 120.400 -0.207 0.000 2.123 82 K HA 0.372 4.691 4.320 -0.001 0.000 0.259 82 K C 0.029 176.563 176.600 -0.110 0.000 0.960 82 K CA -0.276 55.895 56.287 -0.193 0.000 0.872 82 K CB 1.605 33.853 32.500 -0.420 0.000 1.079 82 K HN 0.729 nan 8.250 nan 0.000 0.440 83 A N 3.023 125.766 122.820 -0.129 0.000 1.884 83 A HA 0.105 4.424 4.320 -0.001 0.000 0.212 83 A C -0.491 177.105 177.584 0.019 0.000 1.265 83 A CA 0.411 52.414 52.037 -0.057 0.000 0.626 83 A CB -0.626 18.342 19.000 -0.053 0.000 0.943 83 A HN 0.891 nan 8.150 nan 0.000 0.466 84 Y N -1.354 118.954 120.300 0.014 0.000 2.720 84 Y HA -0.163 4.387 4.550 -0.000 0.000 0.112 84 Y C 0.970 176.870 175.900 0.000 0.000 1.788 84 Y CA 0.071 58.177 58.100 0.010 0.000 1.228 84 Y CB -0.861 37.598 38.460 -0.001 0.000 1.862 84 Y HN 0.068 nan 8.280 nan 0.000 0.292 85 V N 1.069 121.072 119.914 0.149 0.000 3.151 85 V HA -0.001 4.118 4.120 -0.001 0.000 0.241 85 V C 0.849 176.979 176.094 0.060 0.000 1.173 85 V CA 1.115 63.459 62.300 0.072 0.000 1.154 85 V CB 0.708 32.544 31.823 0.023 0.000 0.898 85 V HN 1.050 nan 8.190 nan 0.000 0.473 86 T N 0.371 114.968 114.554 0.071 0.000 0.541 86 T HA -0.237 4.112 4.350 -0.001 0.000 0.774 86 T C -1.038 173.686 174.700 0.040 0.000 0.992 86 T CA 0.375 62.506 62.100 0.052 0.000 4.077 86 T CB -1.222 67.669 68.868 0.039 0.000 2.303 86 T HN 0.306 nan 8.240 nan 0.000 0.398 87 L N 2.997 124.243 121.223 0.039 0.000 2.504 87 L HA 0.433 4.772 4.340 -0.001 0.000 0.265 87 L C 1.360 178.248 176.870 0.030 0.000 0.975 87 L CA -1.555 53.306 54.840 0.036 0.000 0.864 87 L CB 1.615 43.702 42.059 0.046 0.000 1.212 87 L HN 0.699 nan 8.230 nan 0.000 0.416 88 K N 1.406 121.821 120.400 0.025 0.000 2.203 88 K HA -0.300 4.019 4.320 -0.001 0.000 0.206 88 K C 0.948 177.560 176.600 0.020 0.000 0.722 88 K CA 2.203 58.502 56.287 0.020 0.000 1.026 88 K CB -0.051 32.460 32.500 0.019 0.000 0.713 88 K HN 0.687 nan 8.250 nan 0.000 0.773 89 E N -3.416 116.796 120.200 0.020 0.000 2.756 89 E HA 0.083 4.433 4.350 -0.001 0.000 0.218 89 E C 0.682 177.294 176.600 0.020 0.000 1.042 89 E CA 0.660 57.071 56.400 0.019 0.000 1.713 89 E CB -0.069 29.640 29.700 0.015 0.000 2.443 89 E HN 0.342 nan 8.360 nan 0.000 1.080 90 G N 3.433 112.245 108.800 0.020 0.000 2.924 90 G HA2 0.040 4.000 3.960 -0.001 0.000 0.273 90 G HA3 0.040 4.000 3.960 -0.001 0.000 0.273 90 G C 0.043 174.959 174.900 0.026 0.000 0.734 90 G CA 0.018 45.130 45.100 0.021 0.000 2.065 90 G HN -0.058 nan 8.290 nan 0.000 0.580 91 Q N 1.172 120.988 119.800 0.027 0.000 2.307 91 Q HA 0.119 4.459 4.340 -0.001 0.000 0.261 91 Q C 0.116 176.136 176.000 0.033 0.000 1.051 91 Q CA -0.143 55.681 55.803 0.034 0.000 0.911 91 Q CB 0.746 29.506 28.738 0.035 0.000 1.227 91 Q HN 0.496 nan 8.270 nan 0.000 0.418 92 N N 1.229 119.952 118.700 0.039 0.000 2.683 92 N HA 0.231 4.971 4.740 -0.001 0.000 0.220 92 N C -0.192 175.339 175.510 0.034 0.000 1.163 92 N CA -0.089 52.980 53.050 0.031 0.000 1.149 92 N CB 0.085 38.588 38.487 0.028 0.000 1.495 92 N HN 0.265 nan 8.380 nan 0.000 0.550 93 L N 0.000 121.246 121.223 0.039 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 93 L CA 0.000 54.858 54.840 0.031 0.000 0.813 93 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502