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 3i1r_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 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 I N -0.705 119.864 120.570 -0.001 0.000 5.010 2 I HA 0.308 4.477 4.170 -0.000 0.000 0.329 2 I C -0.124 175.991 176.117 -0.003 0.000 1.229 2 I CA 0.224 61.523 61.300 -0.002 0.000 1.399 2 I CB 0.343 38.342 38.000 -0.002 0.000 1.459 2 I HN 0.430 nan 8.210 nan 0.000 0.500 3 R N 2.185 122.683 120.500 -0.004 0.000 2.514 3 R HA 0.495 4.834 4.340 -0.000 0.000 0.296 3 R C -0.627 175.670 176.300 -0.005 0.000 1.012 3 R CA -0.579 55.518 56.100 -0.005 0.000 0.897 3 R CB 2.161 32.456 30.300 -0.007 0.000 1.184 3 R HN -0.113 nan 8.270 nan 0.000 0.440 4 E N 2.361 122.559 120.200 -0.004 0.000 2.442 4 E HA -0.101 4.249 4.350 -0.000 0.000 0.262 4 E C 0.611 177.208 176.600 -0.005 0.000 1.004 4 E CA 0.389 56.787 56.400 -0.003 0.000 0.928 4 E CB 0.830 30.528 29.700 -0.002 0.000 0.937 4 E HN 0.753 nan 8.360 nan 0.000 0.446 5 E N 3.416 123.614 120.200 -0.003 0.000 2.147 5 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 5 E C 1.676 178.273 176.600 -0.005 0.000 1.005 5 E CA 1.479 57.876 56.400 -0.004 0.000 0.810 5 E CB 0.181 29.881 29.700 0.001 0.000 0.736 5 E HN 0.404 nan 8.360 nan 0.000 0.460 6 R N -0.005 120.494 120.500 -0.003 0.000 2.115 6 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 6 R C 2.484 178.780 176.300 -0.006 0.000 1.133 6 R CA 1.710 57.809 56.100 -0.003 0.000 0.935 6 R CB -0.757 29.542 30.300 -0.002 0.000 0.853 6 R HN 0.199 nan 8.270 nan 0.000 0.433 7 L N 1.417 122.635 121.223 -0.007 0.000 2.549 7 L HA -0.024 4.315 4.340 -0.000 0.000 0.230 7 L C 0.841 177.702 176.870 -0.016 0.000 1.162 7 L CA 1.344 56.178 54.840 -0.010 0.000 0.834 7 L CB -0.099 41.955 42.059 -0.009 0.000 0.947 7 L HN 0.166 nan 8.230 nan 0.000 0.452 8 L N 1.391 122.604 121.223 -0.018 0.000 2.919 8 L HA 0.057 4.397 4.340 -0.000 0.000 0.242 8 L C 0.919 177.770 176.870 -0.032 0.000 1.366 8 L CA 0.215 55.037 54.840 -0.029 0.000 1.212 8 L CB -0.884 41.157 42.059 -0.030 0.000 1.604 8 L HN 0.494 nan 8.230 nan 0.000 0.433 9 K N -0.688 119.697 120.400 -0.025 0.000 2.699 9 K HA 0.141 4.461 4.320 -0.000 0.000 0.210 9 K C 0.994 177.577 176.600 -0.027 0.000 1.076 9 K CA -0.056 56.217 56.287 -0.023 0.000 1.109 9 K CB 0.391 32.885 32.500 -0.011 0.000 0.862 9 K HN 0.168 nan 8.250 nan 0.000 0.470 10 V N -2.241 117.649 119.914 -0.040 0.000 3.174 10 V HA 0.196 4.316 4.120 -0.000 0.000 0.254 10 V C 0.808 176.873 176.094 -0.050 0.000 1.120 10 V CA -0.048 62.230 62.300 -0.037 0.000 1.114 10 V CB -0.427 31.374 31.823 -0.036 0.000 0.756 10 V HN 0.274 nan 8.190 nan 0.000 0.467 11 L N 2.131 123.302 121.223 -0.086 0.000 2.433 11 L HA 0.320 4.659 4.340 -0.000 0.000 0.284 11 L C 1.644 178.483 176.870 -0.051 0.000 1.120 11 L CA 0.034 54.810 54.840 -0.108 0.000 0.879 11 L CB 0.479 42.390 42.059 -0.246 0.000 1.232 11 L HN 0.296 nan 8.230 nan 0.000 0.454 12 R N 2.537 123.020 120.500 -0.027 0.000 2.064 12 R HA 0.321 4.661 4.340 -0.000 0.000 0.221 12 R C 0.287 176.583 176.300 -0.007 0.000 1.136 12 R CA 0.695 56.785 56.100 -0.016 0.000 0.980 12 R CB 0.467 30.755 30.300 -0.020 0.000 0.876 12 R HN 0.673 nan 8.270 nan 0.000 0.437 13 A N 0.982 123.798 122.820 -0.007 0.000 2.599 13 A HA 0.479 4.799 4.320 -0.000 0.000 0.294 13 A C -2.772 174.829 177.584 0.028 0.000 1.055 13 A CA -1.226 50.815 52.037 0.007 0.000 0.683 13 A CB 1.836 20.816 19.000 -0.035 0.000 1.278 13 A HN -0.100 nan 8.150 nan 0.000 0.412 14 P HA 0.200 nan 4.420 nan 0.000 0.274 14 P C -0.582 176.766 177.300 0.081 0.000 1.231 14 P CA 0.312 63.463 63.100 0.085 0.000 0.790 14 P CB 0.707 32.451 31.700 0.073 0.000 0.951 15 H N 0.817 119.876 119.070 -0.018 0.000 2.524 15 H HA 0.217 4.773 4.556 -0.000 0.000 0.297 15 H C -0.231 175.092 175.328 -0.009 0.000 1.115 15 H CA -0.375 55.651 56.048 -0.036 0.000 1.027 15 H CB -1.185 28.572 29.762 -0.009 0.000 1.591 15 H HN -0.072 nan 8.280 nan 0.000 0.543 16 V N 2.088 121.973 119.914 -0.048 0.000 2.726 16 V HA -0.038 4.082 4.120 -0.000 0.000 0.251 16 V C -0.192 175.805 176.094 -0.162 0.000 0.966 16 V CA 1.003 63.262 62.300 -0.068 0.000 1.185 16 V CB -1.519 30.277 31.823 -0.045 0.000 1.006 16 V HN 0.601 nan 8.190 nan 0.000 0.473 17 S N 2.888 118.474 115.700 -0.189 0.000 2.590 17 S HA 0.522 4.991 4.470 -0.000 0.000 0.286 17 S C -0.753 173.786 174.600 -0.101 0.000 1.147 17 S CA -0.959 57.090 58.200 -0.251 0.000 0.963 17 S CB 1.737 64.551 63.200 -0.643 0.000 1.124 17 S HN 0.808 nan 8.310 nan 0.000 0.458 18 E N 1.970 122.145 120.200 -0.041 0.000 7.597 18 E HA -0.176 4.174 4.350 -0.000 0.000 0.453 18 E C 0.640 177.266 176.600 0.044 0.000 0.390 18 E CA 0.881 57.292 56.400 0.018 0.000 0.710 18 E CB -0.222 29.512 29.700 0.056 0.000 0.966 18 E HN 0.811 nan 8.360 nan 0.000 0.263 19 K N 2.891 123.315 120.400 0.040 0.000 2.117 19 K HA -0.322 3.997 4.320 -0.000 0.000 0.215 19 K C 1.907 178.551 176.600 0.073 0.000 1.053 19 K CA 2.302 58.617 56.287 0.047 0.000 0.935 19 K CB -0.589 31.934 32.500 0.038 0.000 0.719 19 K HN 0.556 nan 8.250 nan 0.000 0.460 20 A N 1.520 124.395 122.820 0.093 0.000 1.893 20 A HA -0.365 3.955 4.320 -0.000 0.000 0.222 20 A C 2.465 180.153 177.584 0.173 0.000 1.309 20 A CA 3.046 55.164 52.037 0.135 0.000 0.681 20 A CB -1.454 17.649 19.000 0.172 0.000 0.842 20 A HN 0.517 nan 8.150 nan 0.000 0.468 21 S N -1.372 114.436 115.700 0.179 0.000 2.348 21 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 21 S C 2.217 176.895 174.600 0.131 0.000 1.033 21 S CA 2.744 61.055 58.200 0.186 0.000 1.010 21 S CB -0.894 62.400 63.200 0.156 0.000 0.891 21 S HN 0.916 nan 8.310 nan 0.000 0.442 22 T N -0.083 114.523 114.554 0.086 0.000 2.851 22 T HA 0.248 4.598 4.350 -0.000 0.000 0.262 22 T C 2.014 176.749 174.700 0.058 0.000 1.043 22 T CA 1.227 63.364 62.100 0.061 0.000 1.140 22 T CB -1.057 67.833 68.868 0.037 0.000 0.872 22 T HN 0.469 nan 8.240 nan 0.000 0.446 23 A N 2.165 125.020 122.820 0.058 0.000 1.859 23 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 23 A C 2.255 179.872 177.584 0.055 0.000 1.209 23 A CA 2.277 54.344 52.037 0.050 0.000 0.639 23 A CB -1.059 17.970 19.000 0.048 0.000 0.835 23 A HN 0.506 nan 8.150 nan 0.000 0.450 24 M N -0.381 119.266 119.600 0.079 0.000 2.747 24 M HA 0.036 4.516 4.480 -0.000 0.000 0.221 24 M C 1.098 177.454 176.300 0.093 0.000 1.107 24 M CA 1.343 56.691 55.300 0.080 0.000 1.031 24 M CB -0.315 32.348 32.600 0.106 0.000 1.727 24 M HN 0.584 nan 8.290 nan 0.000 0.517 25 E N -0.344 119.903 120.200 0.079 0.000 2.332 25 E HA 0.084 4.434 4.350 -0.000 0.000 0.202 25 E C 0.149 176.777 176.600 0.046 0.000 0.877 25 E CA 0.650 57.091 56.400 0.068 0.000 0.979 25 E CB 0.322 30.064 29.700 0.069 0.000 0.969 25 E HN 0.057 nan 8.360 nan 0.000 0.495 26 K N 1.069 121.492 120.400 0.038 0.000 3.006 26 K HA 0.235 4.555 4.320 -0.000 0.000 0.265 26 K C -0.598 176.017 176.600 0.025 0.000 1.279 26 K CA 0.055 56.358 56.287 0.027 0.000 1.229 26 K CB -0.348 32.166 32.500 0.022 0.000 1.555 26 K HN 0.041 nan 8.250 nan 0.000 0.300 27 S N 1.581 117.297 115.700 0.027 0.000 4.445 27 S HA -0.028 4.442 4.470 -0.000 0.000 0.064 27 S C -0.717 173.899 174.600 0.027 0.000 0.860 27 S CA -0.193 58.020 58.200 0.022 0.000 0.857 27 S CB -1.356 61.855 63.200 0.018 0.000 0.742 27 S HN 0.805 nan 8.310 nan 0.000 0.768 28 N N 0.777 119.495 118.700 0.030 0.000 5.902 28 N HA -0.198 4.541 4.740 -0.000 0.000 0.362 28 N C -0.105 175.439 175.510 0.056 0.000 0.922 28 N CA 1.940 55.012 53.050 0.037 0.000 1.344 28 N CB -1.811 36.693 38.487 0.029 0.000 0.775 28 N HN 2.007 nan 8.380 nan 0.000 0.501 29 T N -2.291 112.303 114.554 0.067 0.000 0.541 29 T HA -0.158 4.192 4.350 -0.000 0.000 0.774 29 T C -0.473 174.304 174.700 0.128 0.000 0.992 29 T CA 0.670 62.831 62.100 0.101 0.000 4.077 29 T CB -0.623 68.311 68.868 0.110 0.000 2.303 29 T HN 1.693 nan 8.240 nan 0.000 0.398 30 I N 3.437 124.101 120.570 0.156 0.000 2.752 30 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 30 I C -1.116 175.095 176.117 0.156 0.000 1.219 30 I CA -0.867 60.522 61.300 0.149 0.000 1.030 30 I CB 1.965 40.046 38.000 0.136 0.000 1.259 30 I HN 0.907 nan 8.210 nan 0.000 0.423 31 V N 8.238 128.226 119.914 0.124 0.000 2.789 31 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 31 V C -1.591 174.533 176.094 0.049 0.000 1.073 31 V CA -0.365 61.946 62.300 0.017 0.000 0.921 31 V CB 1.973 33.711 31.823 -0.141 0.000 1.009 31 V HN 0.839 nan 8.190 nan 0.000 0.426 32 L N 2.292 123.521 121.223 0.011 0.000 2.643 32 L HA 0.562 4.902 4.340 -0.000 0.000 0.256 32 L C -0.829 176.064 176.870 0.039 0.000 0.931 32 L CA -1.067 53.808 54.840 0.059 0.000 0.895 32 L CB 1.815 43.925 42.059 0.085 0.000 1.430 32 L HN 0.768 nan 8.230 nan 0.000 0.419 33 K N 2.337 122.750 120.400 0.022 0.000 2.472 33 K HA 0.378 4.697 4.320 -0.000 0.000 0.280 33 K C -0.630 175.993 176.600 0.037 0.000 1.028 33 K CA 0.128 56.434 56.287 0.030 0.000 1.045 33 K CB 0.588 32.977 32.500 -0.184 0.000 0.902 33 K HN 0.697 nan 8.250 nan 0.000 0.478 34 V N 1.989 121.951 119.914 0.079 0.000 2.509 34 V HA 0.659 4.779 4.120 -0.000 0.000 0.289 34 V C 0.089 176.209 176.094 0.044 0.000 1.026 34 V CA -0.119 62.200 62.300 0.032 0.000 0.872 34 V CB 0.248 32.073 31.823 0.004 0.000 1.017 34 V HN 1.177 nan 8.190 nan 0.000 0.436 35 A N 4.000 126.838 122.820 0.030 0.000 5.813 35 A HA -0.153 4.167 4.320 -0.000 0.000 0.291 35 A C 1.197 178.813 177.584 0.053 0.000 1.970 35 A CA 1.674 53.728 52.037 0.029 0.000 0.717 35 A CB -1.357 17.650 19.000 0.011 0.000 1.222 35 A HN 1.384 nan 8.150 nan 0.000 0.377 36 K N -1.870 118.552 120.400 0.036 0.000 2.570 36 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 36 K C 0.342 176.952 176.600 0.016 0.000 1.730 36 K CA 0.956 57.264 56.287 0.037 0.000 1.034 36 K CB 0.163 32.688 32.500 0.042 0.000 1.471 36 K HN 0.654 nan 8.250 nan 0.000 0.608 37 D N 0.880 121.287 120.400 0.011 0.000 2.584 37 D HA 0.176 4.815 4.640 -0.000 0.000 0.254 37 D C 1.089 177.389 176.300 0.000 0.000 1.085 37 D CA 1.027 55.030 54.000 0.004 0.000 0.971 37 D CB -0.499 40.303 40.800 0.002 0.000 1.103 37 D HN 0.178 nan 8.370 nan 0.000 0.453 38 A N -0.217 122.602 122.820 -0.001 0.000 6.152 38 A HA -0.214 4.106 4.320 -0.000 0.000 0.308 38 A C 0.751 178.331 177.584 -0.006 0.000 1.919 38 A CA 2.020 54.053 52.037 -0.006 0.000 0.811 38 A CB -1.284 17.713 19.000 -0.004 0.000 1.220 38 A HN 0.363 nan 8.150 nan 0.000 0.409 39 T N -1.166 113.384 114.554 -0.007 0.000 3.824 39 T HA 0.300 4.650 4.350 -0.000 0.000 0.308 39 T C 0.702 175.400 174.700 -0.004 0.000 0.879 39 T CA 0.878 62.974 62.100 -0.005 0.000 0.882 39 T CB -0.217 68.647 68.868 -0.006 0.000 1.185 39 T HN 1.121 nan 8.240 nan 0.000 0.730 40 K N 1.157 121.555 120.400 -0.003 0.000 10.660 40 K HA -0.361 3.959 4.320 -0.000 0.000 0.523 40 K C 1.947 178.546 176.600 -0.003 0.000 0.379 40 K CA 1.908 58.196 56.287 0.001 0.000 1.947 40 K CB -1.834 30.669 32.500 0.006 0.000 0.758 40 K HN 0.333 nan 8.250 nan 0.000 1.189 41 A N 0.851 123.670 122.820 -0.003 0.000 1.884 41 A HA -0.315 4.004 4.320 -0.000 0.000 0.219 41 A C 2.020 179.598 177.584 -0.011 0.000 1.197 41 A CA 2.513 54.547 52.037 -0.005 0.000 0.637 41 A CB -0.647 18.351 19.000 -0.004 0.000 0.827 41 A HN 0.583 nan 8.150 nan 0.000 0.450 42 E N -0.579 119.613 120.200 -0.012 0.000 2.038 42 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 42 E C 1.910 178.493 176.600 -0.028 0.000 1.000 42 E CA 1.510 57.900 56.400 -0.017 0.000 0.803 42 E CB -0.249 29.442 29.700 -0.015 0.000 0.750 42 E HN 0.743 nan 8.360 nan 0.000 0.448 43 I N -0.279 120.274 120.570 -0.028 0.000 2.830 43 I HA -0.166 4.004 4.170 -0.000 0.000 0.263 43 I C 2.113 178.201 176.117 -0.048 0.000 1.230 43 I CA 0.986 62.260 61.300 -0.042 0.000 1.480 43 I CB -0.012 37.970 38.000 -0.030 0.000 1.095 43 I HN 0.014 nan 8.210 nan 0.000 0.455 44 K N 1.574 121.957 120.400 -0.029 0.000 1.980 44 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 44 K C 2.262 178.843 176.600 -0.030 0.000 1.043 44 K CA 1.437 57.711 56.287 -0.022 0.000 0.938 44 K CB -0.361 32.135 32.500 -0.007 0.000 0.724 44 K HN 0.383 nan 8.250 nan 0.000 0.438 45 A N 1.441 124.245 122.820 -0.026 0.000 1.915 45 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 45 A C 2.391 179.948 177.584 -0.045 0.000 1.198 45 A CA 2.651 54.673 52.037 -0.025 0.000 0.647 45 A CB -1.241 17.747 19.000 -0.020 0.000 0.825 45 A HN 0.594 nan 8.150 nan 0.000 0.456 46 A N -0.808 121.969 122.820 -0.072 0.000 1.892 46 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 46 A C 2.203 179.673 177.584 -0.190 0.000 1.188 46 A CA 2.211 54.175 52.037 -0.122 0.000 0.631 46 A CB -1.095 17.819 19.000 -0.143 0.000 0.822 46 A HN 0.682 nan 8.150 nan 0.000 0.447 47 V N 0.070 119.871 119.914 -0.188 0.000 2.626 47 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 47 V C 2.533 178.610 176.094 -0.027 0.000 1.067 47 V CA 1.658 63.842 62.300 -0.193 0.000 1.081 47 V CB -0.881 30.883 31.823 -0.099 0.000 0.686 47 V HN 0.526 nan 8.190 nan 0.000 0.468 48 Q N 0.724 120.514 119.800 -0.016 0.000 1.890 48 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 48 Q C 2.313 178.335 176.000 0.037 0.000 0.982 48 Q CA 1.279 57.094 55.803 0.020 0.000 0.856 48 Q CB -0.519 28.225 28.738 0.009 0.000 0.915 48 Q HN 0.519 nan 8.270 nan 0.000 0.427 49 K N 0.980 121.391 120.400 0.018 0.000 1.970 49 K HA -0.117 4.203 4.320 -0.000 0.000 0.225 49 K C 1.468 178.109 176.600 0.067 0.000 1.045 49 K CA 0.668 56.973 56.287 0.031 0.000 1.002 49 K CB -1.446 31.062 32.500 0.013 0.000 0.743 49 K HN 0.081 nan 8.250 nan 0.000 0.445 50 L N 0.541 121.801 121.223 0.062 0.000 2.499 50 L HA -0.045 4.295 4.340 -0.000 0.000 0.281 50 L C 0.951 178.031 176.870 0.349 0.000 1.234 50 L CA 0.733 55.675 54.840 0.171 0.000 0.839 50 L CB -0.541 41.584 42.059 0.109 0.000 1.104 50 L HN 0.289 nan 8.230 nan 0.000 0.500 51 F N -1.499 118.456 119.950 0.007 0.000 2.552 51 F HA -0.323 4.204 4.527 -0.000 0.000 0.588 51 F C 1.340 177.145 175.800 0.009 0.000 0.507 51 F CA 1.142 59.148 58.000 0.009 0.000 1.012 51 F CB -1.484 37.523 39.000 0.011 0.000 1.788 51 F HN 0.931 nan 8.300 nan 0.000 0.260 52 E N -0.674 119.645 120.200 0.199 0.000 2.252 52 E HA -0.099 4.251 4.350 -0.000 0.000 0.218 52 E C -0.448 176.205 176.600 0.087 0.000 1.253 52 E CA 0.641 57.104 56.400 0.105 0.000 0.705 52 E CB -2.159 27.581 29.700 0.067 0.000 1.172 52 E HN 0.900 nan 8.360 nan 0.000 0.369 53 V N -3.788 116.187 119.914 0.102 0.000 3.139 53 V HA 0.457 4.577 4.120 -0.000 0.000 0.310 53 V C 1.131 177.262 176.094 0.060 0.000 1.260 53 V CA -0.460 61.886 62.300 0.077 0.000 1.064 53 V CB 1.715 33.593 31.823 0.093 0.000 1.160 53 V HN 0.109 nan 8.190 nan 0.000 0.470 54 E N -0.522 119.708 120.200 0.050 0.000 2.079 54 E HA 0.253 4.603 4.350 -0.000 0.000 0.191 54 E C -0.296 176.326 176.600 0.036 0.000 0.961 54 E CA 1.348 57.771 56.400 0.038 0.000 0.823 54 E CB 0.865 30.583 29.700 0.030 0.000 0.789 54 E HN 0.745 nan 8.360 nan 0.000 0.459 55 V N 2.407 122.346 119.914 0.041 0.000 3.344 55 V HA -0.202 3.918 4.120 -0.000 0.000 0.473 55 V C 0.884 176.996 176.094 0.029 0.000 0.682 55 V CA 1.086 63.409 62.300 0.038 0.000 2.007 55 V CB -0.742 31.100 31.823 0.032 0.000 2.460 55 V HN 0.460 nan 8.190 nan 0.000 0.499 56 E N 3.739 123.957 120.200 0.030 0.000 2.051 56 E HA 0.289 4.639 4.350 -0.000 0.000 0.189 56 E C 0.621 177.233 176.600 0.020 0.000 0.979 56 E CA 1.455 57.869 56.400 0.023 0.000 0.803 56 E CB 0.929 30.642 29.700 0.021 0.000 0.761 56 E HN 1.142 nan 8.360 nan 0.000 0.451 57 V N 0.179 120.108 119.914 0.025 0.000 3.022 57 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 57 V C -1.859 174.256 176.094 0.035 0.000 1.584 57 V CA -0.760 61.555 62.300 0.024 0.000 0.974 57 V CB 1.654 33.487 31.823 0.016 0.000 1.219 57 V HN -0.012 nan 8.190 nan 0.000 0.450 58 V N 5.912 125.847 119.914 0.035 0.000 2.513 58 V HA 0.761 4.881 4.120 -0.000 0.000 0.299 58 V C -0.547 175.579 176.094 0.054 0.000 1.035 58 V CA -0.307 62.025 62.300 0.052 0.000 0.889 58 V CB 2.007 33.854 31.823 0.040 0.000 0.988 58 V HN 1.027 nan 8.190 nan 0.000 0.440 59 N N 3.467 122.220 118.700 0.088 0.000 2.372 59 N HA 0.634 5.374 4.740 -0.000 0.000 0.291 59 N C -0.371 175.205 175.510 0.109 0.000 1.024 59 N CA -0.364 52.736 53.050 0.084 0.000 0.873 59 N CB 2.016 40.547 38.487 0.075 0.000 1.206 59 N HN 0.888 nan 8.380 nan 0.000 0.486 60 T N -1.124 113.465 114.554 0.059 0.000 2.952 60 T HA 0.866 5.216 4.350 -0.000 0.000 0.286 60 T C -0.411 174.298 174.700 0.015 0.000 1.024 60 T CA -0.746 61.374 62.100 0.034 0.000 1.029 60 T CB 0.965 69.835 68.868 0.003 0.000 1.094 60 T HN 0.402 nan 8.240 nan 0.000 0.515 61 L N -1.419 119.782 121.223 -0.037 0.000 2.653 61 L HA 0.808 5.148 4.340 -0.000 0.000 0.257 61 L C -1.573 175.189 176.870 -0.180 0.000 0.969 61 L CA -1.174 53.618 54.840 -0.080 0.000 0.869 61 L CB 1.191 43.222 42.059 -0.046 0.000 1.439 61 L HN 0.531 nan 8.230 nan 0.000 0.414 62 V N 1.915 121.713 119.914 -0.194 0.000 2.427 62 V HA 0.703 4.823 4.120 -0.000 0.000 0.286 62 V C -0.207 175.661 176.094 -0.377 0.000 1.034 62 V CA -0.605 61.537 62.300 -0.264 0.000 0.893 62 V CB 1.800 33.528 31.823 -0.159 0.000 0.982 62 V HN 0.635 nan 8.190 nan 0.000 0.452 63 V N 4.711 124.241 119.914 -0.639 0.000 2.370 63 V HA 0.420 4.540 4.120 -0.000 0.000 0.279 63 V C 0.048 175.899 176.094 -0.406 0.000 1.029 63 V CA -1.023 60.867 62.300 -0.683 0.000 0.870 63 V CB 1.494 32.498 31.823 -1.366 0.000 0.984 63 V HN 0.729 nan 8.190 nan 0.000 0.451 64 K N 3.517 123.791 120.400 -0.211 0.000 2.297 64 K HA 0.489 4.809 4.320 -0.000 0.000 0.286 64 K C 0.591 177.174 176.600 -0.027 0.000 1.053 64 K CA 0.160 56.391 56.287 -0.094 0.000 0.940 64 K CB 1.031 33.494 32.500 -0.062 0.000 1.019 64 K HN 0.891 nan 8.250 nan 0.000 0.475 65 G N 3.487 112.303 108.800 0.027 0.000 2.365 65 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 65 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 65 G C -0.512 174.423 174.900 0.060 0.000 1.288 65 G CA -0.485 44.664 45.100 0.082 0.000 0.887 65 G HN 0.500 nan 8.290 nan 0.000 0.524 66 K N 0.439 120.882 120.400 0.071 0.000 2.382 66 K HA 0.272 4.592 4.320 -0.000 0.000 0.275 66 K C 0.395 177.024 176.600 0.049 0.000 1.009 66 K CA -0.361 55.958 56.287 0.053 0.000 0.970 66 K CB 1.600 34.134 32.500 0.057 0.000 0.934 66 K HN 0.394 nan 8.250 nan 0.000 0.479 67 V N 0.585 120.523 119.914 0.041 0.000 2.667 67 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 67 V C -0.058 176.060 176.094 0.040 0.000 1.048 67 V CA -0.384 61.942 62.300 0.043 0.000 0.928 67 V CB 1.565 33.413 31.823 0.041 0.000 1.004 67 V HN 1.022 nan 8.190 nan 0.000 0.444 68 K N 2.378 122.805 120.400 0.045 0.000 2.475 68 K HA 0.312 4.632 4.320 -0.000 0.000 0.304 68 K C 0.836 177.461 176.600 0.041 0.000 2.145 68 K CA -0.578 55.730 56.287 0.034 0.000 1.121 68 K CB -0.513 31.995 32.500 0.014 0.000 3.238 68 K HN 0.528 nan 8.250 nan 0.000 0.873 69 R N 1.384 121.873 120.500 -0.018 0.000 2.909 69 R HA -0.205 4.135 4.340 -0.000 0.000 0.723 69 R C 0.001 176.288 176.300 -0.022 0.000 0.358 69 R CA 2.137 58.178 56.100 -0.098 0.000 2.234 69 R CB -1.636 28.491 30.300 -0.288 0.000 0.570 69 R HN 0.784 nan 8.270 nan 0.000 0.703 70 H N -4.349 114.725 119.070 0.008 0.000 2.523 70 H HA -0.247 4.309 4.556 -0.000 0.000 0.303 70 H C 1.215 176.547 175.328 0.006 0.000 1.605 70 H CA 1.238 57.290 56.048 0.006 0.000 1.344 70 H CB -1.071 28.695 29.762 0.006 0.000 1.446 70 H HN 0.718 nan 8.280 nan 0.000 0.738 71 G N -1.653 107.245 108.800 0.164 0.000 2.710 71 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.215 71 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.215 71 G C 0.936 175.873 174.900 0.062 0.000 1.345 71 G CA 0.505 45.654 45.100 0.081 0.000 0.812 71 G HN 0.549 nan 8.290 nan 0.000 0.606 72 Q N -0.282 119.547 119.800 0.047 0.000 2.212 72 Q HA 0.171 4.511 4.340 -0.000 0.000 0.199 72 Q C 1.252 177.258 176.000 0.010 0.000 0.950 72 Q CA 0.275 56.091 55.803 0.022 0.000 0.863 72 Q CB 0.229 28.971 28.738 0.006 0.000 0.944 72 Q HN 0.125 nan 8.270 nan 0.000 0.465 73 R N 0.185 120.683 120.500 -0.003 0.000 2.574 73 R HA 0.450 4.789 4.340 -0.000 0.000 0.266 73 R C -0.046 176.254 176.300 -0.001 0.000 1.157 73 R CA -0.102 55.939 56.100 -0.099 0.000 1.187 73 R CB 0.549 30.635 30.300 -0.357 0.000 1.179 73 R HN 0.057 nan 8.270 nan 0.000 0.600 74 I N -1.272 119.269 120.570 -0.049 0.000 2.827 74 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 74 I C -0.550 175.681 176.117 0.190 0.000 1.235 74 I CA -0.605 60.775 61.300 0.134 0.000 1.021 74 I CB 2.634 40.671 38.000 0.061 0.000 1.259 74 I HN 0.651 nan 8.210 nan 0.000 0.427 75 G N 3.894 112.849 108.800 0.259 0.000 2.524 75 G HA2 0.703 4.663 3.960 -0.000 0.000 0.310 75 G HA3 0.703 4.663 3.960 -0.000 0.000 0.310 75 G C -1.680 173.280 174.900 0.099 0.000 1.279 75 G CA -0.555 44.659 45.100 0.190 0.000 0.974 75 G HN 0.557 nan 8.290 nan 0.000 0.484 76 R N 0.920 121.466 120.500 0.077 0.000 2.621 76 R HA 0.501 4.840 4.340 -0.000 0.000 0.292 76 R C -0.234 176.101 176.300 0.059 0.000 0.969 76 R CA -0.808 55.328 56.100 0.059 0.000 0.887 76 R CB 1.770 32.099 30.300 0.048 0.000 1.180 76 R HN 0.557 nan 8.270 nan 0.000 0.450 77 R N 0.773 121.310 120.500 0.063 0.000 2.560 77 R HA 0.296 4.636 4.340 -0.000 0.000 0.270 77 R C -0.060 176.292 176.300 0.087 0.000 1.074 77 R CA -0.258 55.886 56.100 0.073 0.000 1.140 77 R CB 1.178 31.530 30.300 0.087 0.000 1.073 77 R HN 0.553 nan 8.270 nan 0.000 0.527 78 S N 0.618 116.377 115.700 0.099 0.000 2.600 78 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 78 S C -0.330 174.380 174.600 0.183 0.000 1.325 78 S CA -0.549 57.719 58.200 0.113 0.000 1.002 78 S CB 0.491 63.749 63.200 0.096 0.000 0.921 78 S HN 0.394 nan 8.310 nan 0.000 0.554 79 D N 0.991 121.480 120.400 0.147 0.000 2.277 79 D HA 0.555 5.195 4.640 -0.000 0.000 0.250 79 D C -0.261 176.181 176.300 0.237 0.000 1.032 79 D CA -0.239 53.836 54.000 0.124 0.000 0.947 79 D CB 0.824 41.634 40.800 0.016 0.000 1.159 79 D HN 0.601 nan 8.370 nan 0.000 0.460 80 W N -0.777 120.505 121.300 -0.030 0.000 3.074 80 W HA 0.454 5.114 4.660 -0.000 0.000 0.332 80 W C -1.095 175.389 176.519 -0.060 0.000 1.253 80 W CA -0.897 56.423 57.345 -0.042 0.000 1.180 80 W CB 0.648 30.080 29.460 -0.046 0.000 1.445 80 W HN 0.059 nan 8.180 nan 0.000 0.573 81 K N 2.097 122.609 120.400 0.188 0.000 2.172 81 K HA 0.319 4.638 4.320 -0.000 0.000 0.276 81 K C -0.286 176.377 176.600 0.105 0.000 1.013 81 K CA -0.508 55.796 56.287 0.030 0.000 0.913 81 K CB 1.952 34.476 32.500 0.040 0.000 1.055 81 K HN 0.341 nan 8.250 nan 0.000 0.461 82 K N 1.250 121.577 120.400 -0.123 0.000 2.123 82 K HA 0.372 4.692 4.320 -0.000 0.000 0.248 82 K C 0.045 176.571 176.600 -0.123 0.000 0.969 82 K CA -0.285 55.924 56.287 -0.130 0.000 0.882 82 K CB 1.581 33.853 32.500 -0.380 0.000 1.080 82 K HN 0.684 nan 8.250 nan 0.000 0.441 83 A N 2.565 125.282 122.820 -0.172 0.000 2.070 83 A HA 0.199 4.518 4.320 -0.000 0.000 0.221 83 A C -0.661 176.923 177.584 0.000 0.000 1.603 83 A CA 0.360 52.353 52.037 -0.073 0.000 0.639 83 A CB -0.664 18.319 19.000 -0.028 0.000 1.235 83 A HN 0.870 nan 8.150 nan 0.000 0.518 84 Y N -1.943 118.384 120.300 0.045 0.000 2.709 84 Y HA -0.153 4.397 4.550 -0.000 0.000 0.055 84 Y C 0.757 176.676 175.900 0.031 0.000 1.885 84 Y CA -0.059 58.064 58.100 0.037 0.000 1.256 84 Y CB -0.890 37.582 38.460 0.020 0.000 1.910 84 Y HN 0.122 nan 8.280 nan 0.000 0.286 85 V N 1.038 121.074 119.914 0.202 0.000 3.137 85 V HA 0.050 4.170 4.120 -0.000 0.000 0.236 85 V C 0.711 176.862 176.094 0.094 0.000 1.260 85 V CA 1.017 63.390 62.300 0.120 0.000 1.244 85 V CB 1.027 32.908 31.823 0.097 0.000 1.016 85 V HN 1.143 nan 8.190 nan 0.000 0.477 86 T N 0.670 115.282 114.554 0.096 0.000 0.547 86 T HA -0.212 4.138 4.350 -0.000 0.000 0.773 86 T C -1.028 173.707 174.700 0.058 0.000 0.992 86 T CA 0.242 62.382 62.100 0.067 0.000 4.073 86 T CB -1.659 67.237 68.868 0.046 0.000 2.301 86 T HN 0.303 nan 8.240 nan 0.000 0.397 87 L N 3.948 125.202 121.223 0.053 0.000 2.345 87 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 87 L C 1.596 178.488 176.870 0.037 0.000 0.999 87 L CA -1.465 53.404 54.840 0.050 0.000 0.849 87 L CB 1.454 43.548 42.059 0.059 0.000 1.220 87 L HN 0.685 nan 8.230 nan 0.000 0.422 88 K N 1.517 121.936 120.400 0.032 0.000 2.182 88 K HA -0.321 3.999 4.320 -0.000 0.000 0.198 88 K C 1.070 177.682 176.600 0.021 0.000 0.729 88 K CA 2.242 58.543 56.287 0.024 0.000 1.092 88 K CB -0.057 32.456 32.500 0.022 0.000 0.917 88 K HN 0.698 nan 8.250 nan 0.000 0.665 89 E N -3.334 116.879 120.200 0.020 0.000 3.575 89 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 89 E C 0.569 177.180 176.600 0.017 0.000 1.230 89 E CA 0.717 57.127 56.400 0.017 0.000 1.875 89 E CB -0.290 29.418 29.700 0.013 0.000 1.961 89 E HN 0.304 nan 8.360 nan 0.000 0.904 90 G N 3.678 112.488 108.800 0.017 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 0.016 174.927 174.900 0.019 0.000 0.728 90 G CA 0.107 45.216 45.100 0.016 0.000 1.999 90 G HN -0.034 nan 8.290 nan 0.000 0.535 91 Q N 1.149 120.961 119.800 0.020 0.000 2.297 91 Q HA 0.146 4.486 4.340 -0.000 0.000 0.267 91 Q C 0.102 176.112 176.000 0.017 0.000 1.006 91 Q CA -0.027 55.791 55.803 0.024 0.000 0.896 91 Q CB 0.924 29.678 28.738 0.027 0.000 1.186 91 Q HN 0.557 nan 8.270 nan 0.000 0.392 92 N N 1.011 119.722 118.700 0.017 0.000 2.833 92 N HA 0.263 5.003 4.740 -0.000 0.000 0.168 92 N C -0.381 175.126 175.510 -0.006 0.000 1.383 92 N CA -0.265 52.788 53.050 0.005 0.000 1.103 92 N CB 0.041 38.531 38.487 0.005 0.000 1.235 92 N HN 0.253 nan 8.380 nan 0.000 0.437 93 L N 0.000 121.212 121.223 -0.018 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 93 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502