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 3df2_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 -1.551 119.023 120.570 0.006 0.000 4.676 2 I HA 0.379 4.549 4.170 -0.000 0.000 0.306 2 I C -0.304 175.816 176.117 0.005 0.000 1.178 2 I CA 0.157 61.460 61.300 0.005 0.000 1.335 2 I CB 0.181 38.183 38.000 0.004 0.000 1.541 2 I HN 0.683 nan 8.210 nan 0.000 0.469 3 R N 2.404 122.907 120.500 0.006 0.000 2.502 3 R HA 0.552 4.892 4.340 -0.000 0.000 0.298 3 R C -0.832 175.473 176.300 0.009 0.000 1.018 3 R CA -0.414 55.691 56.100 0.007 0.000 0.899 3 R CB 2.153 32.457 30.300 0.006 0.000 1.181 3 R HN -0.001 nan 8.270 nan 0.000 0.444 4 E N 2.417 122.623 120.200 0.010 0.000 2.349 4 E HA 0.009 4.359 4.350 -0.000 0.000 0.265 4 E C 0.864 177.472 176.600 0.014 0.000 1.064 4 E CA -0.113 56.294 56.400 0.011 0.000 0.886 4 E CB 1.185 30.891 29.700 0.010 0.000 1.036 4 E HN 0.685 nan 8.360 nan 0.000 0.413 5 E N 2.793 123.002 120.200 0.016 0.000 2.265 5 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 5 E C 1.345 177.956 176.600 0.019 0.000 0.996 5 E CA 0.456 56.868 56.400 0.020 0.000 0.832 5 E CB 0.071 29.785 29.700 0.022 0.000 0.756 5 E HN 0.170 nan 8.360 nan 0.000 0.491 6 R N 0.625 121.134 120.500 0.015 0.000 2.211 6 R HA -0.047 4.293 4.340 -0.000 0.000 0.240 6 R C 1.781 178.090 176.300 0.015 0.000 1.144 6 R CA 0.821 56.930 56.100 0.014 0.000 0.992 6 R CB -0.254 30.053 30.300 0.011 0.000 0.869 6 R HN 0.381 nan 8.270 nan 0.000 0.462 7 L N -0.336 120.896 121.223 0.015 0.000 2.878 7 L HA 0.178 4.518 4.340 -0.000 0.000 0.253 7 L C 0.915 177.795 176.870 0.016 0.000 1.135 7 L CA 0.277 55.126 54.840 0.014 0.000 0.943 7 L CB 0.018 42.084 42.059 0.012 0.000 1.307 7 L HN 0.052 nan 8.230 nan 0.000 0.545 8 L N 2.142 123.376 121.223 0.018 0.000 2.821 8 L HA -0.050 4.290 4.340 -0.000 0.000 0.254 8 L C 1.829 178.714 176.870 0.025 0.000 1.151 8 L CA 0.319 55.171 54.840 0.019 0.000 0.937 8 L CB -0.240 41.831 42.059 0.021 0.000 1.141 8 L HN 0.204 nan 8.230 nan 0.000 0.425 9 K N -0.912 119.503 120.400 0.026 0.000 2.469 9 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 9 K C 1.302 177.920 176.600 0.029 0.000 1.028 9 K CA 0.137 56.444 56.287 0.033 0.000 1.170 9 K CB -0.330 32.189 32.500 0.031 0.000 0.874 9 K HN 0.098 nan 8.250 nan 0.000 0.507 10 V N 1.779 121.705 119.914 0.021 0.000 2.223 10 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 10 V C 1.290 177.397 176.094 0.020 0.000 1.061 10 V CA 1.560 63.870 62.300 0.017 0.000 1.035 10 V CB -0.722 31.105 31.823 0.007 0.000 0.653 10 V HN 0.399 nan 8.190 nan 0.000 0.454 11 L N 1.665 122.891 121.223 0.006 0.000 2.878 11 L HA -0.102 4.238 4.340 -0.000 0.000 0.285 11 L C 1.605 178.498 176.870 0.037 0.000 1.090 11 L CA 1.121 55.963 54.840 0.003 0.000 1.030 11 L CB -1.511 40.526 42.059 -0.038 0.000 1.431 11 L HN 0.398 nan 8.230 nan 0.000 0.456 12 R N 2.178 122.702 120.500 0.041 0.000 2.112 12 R HA 0.342 4.682 4.340 -0.000 0.000 0.216 12 R C 0.388 176.710 176.300 0.037 0.000 1.080 12 R CA 1.060 57.184 56.100 0.038 0.000 0.996 12 R CB 0.535 30.856 30.300 0.035 0.000 0.902 12 R HN 0.789 nan 8.270 nan 0.000 0.449 13 A N 0.785 123.631 122.820 0.043 0.000 2.590 13 A HA 0.347 4.667 4.320 -0.000 0.000 0.296 13 A C -2.773 174.849 177.584 0.063 0.000 1.050 13 A CA -1.125 50.937 52.037 0.042 0.000 0.697 13 A CB 1.624 20.625 19.000 0.001 0.000 1.277 13 A HN -0.108 nan 8.150 nan 0.000 0.411 14 P HA 0.141 nan 4.420 nan 0.000 0.268 14 P C 0.279 177.615 177.300 0.061 0.000 1.541 14 P CA 0.364 63.511 63.100 0.078 0.000 1.093 14 P CB 0.345 32.098 31.700 0.087 0.000 1.551 15 H N 4.916 123.983 119.070 -0.004 0.000 2.267 15 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 15 H C 0.452 175.773 175.328 -0.011 0.000 1.080 15 H CA 1.221 57.261 56.048 -0.014 0.000 1.278 15 H CB -0.927 28.873 29.762 0.063 0.000 1.365 15 H HN 0.042 nan 8.280 nan 0.000 0.489 16 V N 1.746 121.545 119.914 -0.192 0.000 5.908 16 V HA -0.260 3.860 4.120 -0.000 0.000 0.169 16 V C -0.101 175.783 176.094 -0.350 0.000 0.736 16 V CA 1.373 63.533 62.300 -0.233 0.000 0.590 16 V CB -1.646 30.118 31.823 -0.099 0.000 0.574 16 V HN 0.564 nan 8.190 nan 0.000 0.390 17 S N 3.040 118.459 115.700 -0.470 0.000 2.579 17 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 17 S C -0.344 174.173 174.600 -0.139 0.000 1.141 17 S CA -0.814 57.197 58.200 -0.315 0.000 0.843 17 S CB 2.364 65.320 63.200 -0.407 0.000 1.122 17 S HN 0.807 nan 8.310 nan 0.000 0.468 18 E N 0.788 120.947 120.200 -0.068 0.000 9.212 18 E HA -0.188 4.162 4.350 -0.000 0.000 0.454 18 E C -0.057 176.541 176.600 -0.005 0.000 1.405 18 E CA 0.312 56.704 56.400 -0.014 0.000 2.440 18 E CB -0.185 29.530 29.700 0.026 0.000 1.035 18 E HN 0.783 nan 8.360 nan 0.000 0.400 19 K N 0.509 120.915 120.400 0.011 0.000 2.664 19 K HA -0.015 4.305 4.320 -0.000 0.000 0.193 19 K C 1.331 177.948 176.600 0.029 0.000 1.028 19 K CA 0.956 57.252 56.287 0.015 0.000 1.005 19 K CB -0.151 32.360 32.500 0.018 0.000 0.815 19 K HN 0.428 nan 8.250 nan 0.000 0.496 20 A N 0.118 122.961 122.820 0.038 0.000 2.070 20 A HA -0.049 4.271 4.320 -0.000 0.000 0.221 20 A C 1.946 179.557 177.584 0.044 0.000 1.603 20 A CA 0.876 52.954 52.037 0.067 0.000 0.639 20 A CB -1.042 18.026 19.000 0.113 0.000 1.235 20 A HN 0.418 nan 8.150 nan 0.000 0.518 21 S N 0.762 116.472 115.700 0.016 0.000 2.404 21 S HA -0.327 4.143 4.470 -0.000 0.000 0.230 21 S C 2.113 176.690 174.600 -0.039 0.000 1.046 21 S CA 3.338 61.506 58.200 -0.053 0.000 1.135 21 S CB -2.102 61.040 63.200 -0.097 0.000 1.056 21 S HN 1.147 nan 8.310 nan 0.000 0.426 22 T N 1.897 116.429 114.554 -0.036 0.000 2.594 22 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 22 T C 1.991 176.688 174.700 -0.005 0.000 1.070 22 T CA 2.484 64.570 62.100 -0.023 0.000 1.166 22 T CB -1.524 67.331 68.868 -0.020 0.000 0.862 22 T HN 0.856 nan 8.240 nan 0.000 0.436 23 A N 1.921 124.745 122.820 0.007 0.000 1.859 23 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 23 A C 2.266 179.866 177.584 0.026 0.000 1.198 23 A CA 2.002 54.050 52.037 0.019 0.000 0.629 23 A CB -0.826 18.192 19.000 0.029 0.000 0.830 23 A HN 0.513 nan 8.150 nan 0.000 0.446 24 M N -0.097 119.525 119.600 0.037 0.000 2.781 24 M HA 0.118 4.598 4.480 -0.000 0.000 0.208 24 M C 0.972 177.283 176.300 0.019 0.000 1.231 24 M CA 0.833 56.164 55.300 0.053 0.000 1.029 24 M CB -0.799 31.869 32.600 0.114 0.000 1.753 24 M HN 0.757 nan 8.290 nan 0.000 0.448 25 E N -1.054 119.150 120.200 0.007 0.000 2.783 25 E HA 0.040 4.389 4.350 -0.000 0.000 0.205 25 E C 1.012 177.616 176.600 0.006 0.000 0.955 25 E CA -0.065 56.333 56.400 -0.003 0.000 1.594 25 E CB 0.650 30.337 29.700 -0.021 0.000 1.686 25 E HN 0.050 nan 8.360 nan 0.000 0.902 26 K N 0.621 121.025 120.400 0.007 0.000 2.525 26 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 26 K C 1.487 178.095 176.600 0.013 0.000 1.029 26 K CA 0.647 56.939 56.287 0.008 0.000 1.029 26 K CB 0.709 33.212 32.500 0.006 0.000 0.814 26 K HN 0.027 nan 8.250 nan 0.000 0.503 27 S N 0.672 116.382 115.700 0.017 0.000 2.599 27 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 27 S C 0.147 174.760 174.600 0.023 0.000 1.077 27 S CA 0.145 58.357 58.200 0.021 0.000 0.906 27 S CB 0.084 63.299 63.200 0.026 0.000 0.804 27 S HN 0.520 nan 8.310 nan 0.000 0.497 28 N N -0.124 118.590 118.700 0.025 0.000 4.149 28 N HA 0.094 4.834 4.740 -0.000 0.000 0.231 28 N C -0.626 174.901 175.510 0.028 0.000 1.279 28 N CA 0.239 53.305 53.050 0.027 0.000 0.757 28 N CB -0.305 38.200 38.487 0.030 0.000 1.534 28 N HN 0.686 nan 8.380 nan 0.000 0.414 29 T N -1.625 112.946 114.554 0.029 0.000 0.541 29 T HA -0.147 4.203 4.350 -0.000 0.000 0.774 29 T C -0.435 174.260 174.700 -0.007 0.000 0.992 29 T CA 0.409 62.525 62.100 0.026 0.000 4.077 29 T CB -1.132 67.775 68.868 0.065 0.000 2.303 29 T HN 1.548 nan 8.240 nan 0.000 0.398 30 I N 0.887 121.435 120.570 -0.038 0.000 2.722 30 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 30 I C -0.358 175.674 176.117 -0.143 0.000 1.267 30 I CA -0.848 60.407 61.300 -0.074 0.000 1.036 30 I CB 1.840 39.824 38.000 -0.026 0.000 1.281 30 I HN 1.167 nan 8.210 nan 0.000 0.423 31 V N 6.126 125.918 119.914 -0.202 0.000 2.769 31 V HA 0.925 5.045 4.120 -0.000 0.000 0.312 31 V C -0.875 175.212 176.094 -0.012 0.000 1.058 31 V CA -0.488 61.676 62.300 -0.226 0.000 0.952 31 V CB 1.606 33.150 31.823 -0.465 0.000 1.019 31 V HN 0.896 nan 8.190 nan 0.000 0.445 32 L N -0.598 120.669 121.223 0.074 0.000 2.789 32 L HA 0.536 4.876 4.340 -0.000 0.000 0.254 32 L C -0.723 176.254 176.870 0.177 0.000 0.952 32 L CA -1.078 53.847 54.840 0.141 0.000 0.942 32 L CB 1.794 43.887 42.059 0.056 0.000 1.502 32 L HN 0.858 nan 8.230 nan 0.000 0.425 33 K N 1.441 121.954 120.400 0.188 0.000 2.484 33 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 33 K C 0.019 176.703 176.600 0.141 0.000 1.013 33 K CA 0.422 56.832 56.287 0.205 0.000 1.029 33 K CB 0.794 33.310 32.500 0.026 0.000 0.902 33 K HN 0.714 nan 8.250 nan 0.000 0.481 34 V N 1.036 121.049 119.914 0.165 0.000 3.047 34 V HA 0.409 4.529 4.120 -0.000 0.000 0.374 34 V C -0.293 175.857 176.094 0.093 0.000 1.399 34 V CA -0.308 62.048 62.300 0.094 0.000 1.251 34 V CB -0.659 31.201 31.823 0.062 0.000 1.228 34 V HN 1.000 nan 8.190 nan 0.000 0.589 35 A N 1.345 124.238 122.820 0.123 0.000 2.435 35 A HA -0.122 4.198 4.320 -0.000 0.000 0.686 35 A C 1.385 179.028 177.584 0.098 0.000 0.139 35 A CA 0.757 52.858 52.037 0.107 0.000 0.032 35 A CB -0.544 18.495 19.000 0.064 0.000 3.974 35 A HN 0.589 nan 8.150 nan 0.000 0.548 36 K N 0.903 121.363 120.400 0.100 0.000 2.160 36 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 36 K C 1.376 177.995 176.600 0.033 0.000 1.047 36 K CA 2.573 58.897 56.287 0.061 0.000 0.930 36 K CB -0.217 32.318 32.500 0.059 0.000 0.720 36 K HN 0.817 nan 8.250 nan 0.000 0.450 37 D N -0.087 120.334 120.400 0.035 0.000 2.096 37 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 37 D C 0.863 177.174 176.300 0.018 0.000 0.980 37 D CA 1.989 56.003 54.000 0.022 0.000 0.860 37 D CB -0.471 40.343 40.800 0.023 0.000 1.005 37 D HN 0.366 nan 8.370 nan 0.000 0.449 38 A N -2.019 120.814 122.820 0.022 0.000 6.022 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.308 38 A C 1.107 178.695 177.584 0.008 0.000 1.896 38 A CA 2.611 54.658 52.037 0.017 0.000 0.781 38 A CB -1.529 17.483 19.000 0.020 0.000 1.249 38 A HN 0.629 nan 8.150 nan 0.000 0.403 39 T N -1.892 112.664 114.554 0.003 0.000 4.382 39 T HA 0.186 4.536 4.350 -0.000 0.000 0.300 39 T C 0.743 175.441 174.700 -0.004 0.000 0.936 39 T CA 1.334 63.433 62.100 -0.001 0.000 0.660 39 T CB -0.672 68.196 68.868 0.000 0.000 1.055 39 T HN 1.699 nan 8.240 nan 0.000 0.765 40 K N 0.517 120.915 120.400 -0.002 0.000 9.641 40 K HA -0.347 3.973 4.320 -0.000 0.000 0.509 40 K C 1.675 178.272 176.600 -0.005 0.000 0.371 40 K CA 2.123 58.408 56.287 -0.003 0.000 1.955 40 K CB -1.867 30.629 32.500 -0.006 0.000 0.718 40 K HN 0.350 nan 8.250 nan 0.000 1.078 41 A N 1.380 124.197 122.820 -0.005 0.000 1.908 41 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 41 A C 1.801 179.382 177.584 -0.004 0.000 1.181 41 A CA 2.316 54.351 52.037 -0.004 0.000 0.627 41 A CB -0.687 18.311 19.000 -0.003 0.000 0.818 41 A HN 0.769 nan 8.150 nan 0.000 0.445 42 E N -0.727 119.471 120.200 -0.003 0.000 2.481 42 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 42 E C 1.608 178.204 176.600 -0.007 0.000 1.047 42 E CA 0.340 56.739 56.400 -0.002 0.000 0.867 42 E CB -0.212 29.489 29.700 0.001 0.000 0.858 42 E HN 0.626 nan 8.360 nan 0.000 0.513 43 I N 1.214 121.777 120.570 -0.011 0.000 2.500 43 I HA -0.153 4.017 4.170 -0.000 0.000 0.252 43 I C 2.587 178.682 176.117 -0.037 0.000 1.142 43 I CA 0.657 61.943 61.300 -0.024 0.000 1.451 43 I CB -0.032 37.958 38.000 -0.017 0.000 1.093 43 I HN 0.120 nan 8.210 nan 0.000 0.430 44 K N 1.587 121.973 120.400 -0.023 0.000 1.963 44 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 44 K C 2.179 178.766 176.600 -0.021 0.000 1.045 44 K CA 1.744 58.017 56.287 -0.023 0.000 0.954 44 K CB -0.274 32.220 32.500 -0.010 0.000 0.732 44 K HN 0.201 nan 8.250 nan 0.000 0.442 45 A N 1.064 123.879 122.820 -0.008 0.000 2.042 45 A HA -0.207 4.113 4.320 -0.000 0.000 0.222 45 A C 2.287 179.871 177.584 0.000 0.000 1.167 45 A CA 2.206 54.244 52.037 0.001 0.000 0.649 45 A CB -0.897 18.106 19.000 0.005 0.000 0.809 45 A HN 0.606 nan 8.150 nan 0.000 0.457 46 A N -0.624 122.188 122.820 -0.014 0.000 1.865 46 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 46 A C 1.998 179.560 177.584 -0.036 0.000 1.191 46 A CA 1.920 53.946 52.037 -0.018 0.000 0.623 46 A CB -0.860 18.118 19.000 -0.036 0.000 0.826 46 A HN 0.620 nan 8.150 nan 0.000 0.444 47 V N 0.140 119.996 119.914 -0.097 0.000 3.573 47 V HA -0.083 4.037 4.120 -0.000 0.000 0.270 47 V C 2.195 178.284 176.094 -0.008 0.000 1.221 47 V CA 1.000 63.202 62.300 -0.162 0.000 1.163 47 V CB -0.521 31.139 31.823 -0.271 0.000 0.847 47 V HN 0.480 nan 8.190 nan 0.000 0.468 48 Q N 0.599 120.406 119.800 0.012 0.000 2.063 48 Q HA 0.011 4.351 4.340 -0.000 0.000 0.194 48 Q C 2.226 178.261 176.000 0.059 0.000 0.974 48 Q CA 1.061 56.884 55.803 0.035 0.000 0.827 48 Q CB -0.175 28.575 28.738 0.019 0.000 0.902 48 Q HN 0.518 nan 8.270 nan 0.000 0.462 49 K N -0.057 120.374 120.400 0.052 0.000 2.032 49 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 49 K C 0.829 177.482 176.600 0.089 0.000 1.048 49 K CA 0.719 57.040 56.287 0.057 0.000 0.927 49 K CB 0.041 32.568 32.500 0.046 0.000 0.712 49 K HN 0.035 nan 8.250 nan 0.000 0.441 50 L N -0.315 120.988 121.223 0.134 0.000 2.431 50 L HA 0.119 4.459 4.340 -0.000 0.000 0.260 50 L C 0.945 178.046 176.870 0.383 0.000 1.098 50 L CA 0.297 55.277 54.840 0.233 0.000 0.800 50 L CB 0.069 42.315 42.059 0.312 0.000 1.210 50 L HN 0.287 nan 8.230 nan 0.000 0.465 51 F N -1.313 118.641 119.950 0.006 0.000 2.666 51 F HA -0.348 4.179 4.527 -0.000 0.000 0.547 51 F C 1.138 176.940 175.800 0.005 0.000 0.517 51 F CA 1.321 59.324 58.000 0.005 0.000 0.821 51 F CB -1.236 37.768 39.000 0.006 0.000 1.627 51 F HN 0.741 nan 8.300 nan 0.000 0.259 52 E N -0.954 119.357 120.200 0.185 0.000 2.252 52 E HA -0.073 4.277 4.350 -0.000 0.000 0.218 52 E C -0.768 175.891 176.600 0.098 0.000 1.253 52 E CA 0.529 56.990 56.400 0.102 0.000 0.705 52 E CB -1.545 28.190 29.700 0.058 0.000 1.172 52 E HN 0.295 nan 8.360 nan 0.000 0.369 53 V N 0.156 120.136 119.914 0.111 0.000 2.919 53 V HA 0.170 4.290 4.120 -0.000 0.000 0.316 53 V C 1.652 177.777 176.094 0.051 0.000 1.077 53 V CA -0.907 61.444 62.300 0.085 0.000 0.977 53 V CB 1.891 33.779 31.823 0.108 0.000 1.039 53 V HN 0.132 nan 8.190 nan 0.000 0.441 54 E N 0.908 121.131 120.200 0.039 0.000 2.007 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.203 54 E C 0.171 176.783 176.600 0.020 0.000 1.020 54 E CA 1.557 57.973 56.400 0.027 0.000 0.845 54 E CB -0.139 29.575 29.700 0.024 0.000 0.779 54 E HN 0.611 nan 8.360 nan 0.000 0.466 55 V N 2.428 122.353 119.914 0.018 0.000 3.556 55 V HA -0.194 3.925 4.120 -0.000 0.000 0.463 55 V C 0.950 177.051 176.094 0.010 0.000 0.681 55 V CA 1.088 63.394 62.300 0.010 0.000 1.957 55 V CB -1.099 30.724 31.823 -0.001 0.000 2.397 55 V HN 0.462 nan 8.190 nan 0.000 0.496 56 E N 3.179 123.386 120.200 0.013 0.000 2.011 56 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 56 E C 1.161 177.767 176.600 0.010 0.000 0.979 56 E CA 1.557 57.965 56.400 0.012 0.000 0.822 56 E CB 0.628 30.336 29.700 0.014 0.000 0.782 56 E HN 0.600 nan 8.360 nan 0.000 0.459 57 V N -0.562 119.360 119.914 0.014 0.000 3.770 57 V HA 0.550 4.670 4.120 -0.000 0.000 0.288 57 V C -0.862 175.243 176.094 0.017 0.000 1.291 57 V CA -0.137 62.170 62.300 0.013 0.000 0.948 57 V CB 1.827 33.658 31.823 0.013 0.000 1.269 57 V HN 0.218 nan 8.190 nan 0.000 0.469 58 V N 2.520 122.447 119.914 0.021 0.000 3.019 58 V HA 0.375 4.495 4.120 -0.000 0.000 0.248 58 V C -1.923 174.185 176.094 0.024 0.000 1.660 58 V CA -0.766 61.553 62.300 0.031 0.000 0.874 58 V CB 1.387 33.219 31.823 0.015 0.000 1.161 58 V HN 0.925 nan 8.190 nan 0.000 0.491 59 N N 4.443 123.168 118.700 0.040 0.000 2.424 59 N HA 0.623 5.363 4.740 -0.000 0.000 0.271 59 N C 0.045 175.551 175.510 -0.006 0.000 0.985 59 N CA 0.168 53.209 53.050 -0.015 0.000 0.921 59 N CB 2.223 40.662 38.487 -0.079 0.000 1.149 59 N HN 0.941 nan 8.380 nan 0.000 0.492 60 T N -0.784 113.752 114.554 -0.031 0.000 2.922 60 T HA 0.848 5.197 4.350 -0.000 0.000 0.281 60 T C -0.173 174.472 174.700 -0.092 0.000 1.005 60 T CA -0.594 61.491 62.100 -0.026 0.000 0.982 60 T CB 1.223 70.080 68.868 -0.018 0.000 1.158 60 T HN 0.431 nan 8.240 nan 0.000 0.566 61 L N -1.966 119.193 121.223 -0.107 0.000 2.921 61 L HA 0.731 5.071 4.340 -0.000 0.000 0.261 61 L C -1.466 175.272 176.870 -0.221 0.000 0.984 61 L CA -1.182 53.562 54.840 -0.161 0.000 0.951 61 L CB 0.671 42.611 42.059 -0.198 0.000 1.495 61 L HN 0.588 nan 8.230 nan 0.000 0.414 62 V N 0.398 120.174 119.914 -0.230 0.000 3.096 62 V HA 0.868 4.988 4.120 -0.000 0.000 0.319 62 V C -0.388 175.465 176.094 -0.401 0.000 1.082 62 V CA -0.798 61.324 62.300 -0.297 0.000 1.022 62 V CB 1.823 33.538 31.823 -0.179 0.000 1.103 62 V HN 0.644 nan 8.190 nan 0.000 0.455 63 V N 1.617 121.216 119.914 -0.525 0.000 2.447 63 V HA 0.297 4.417 4.120 -0.000 0.000 0.292 63 V C 0.537 176.500 176.094 -0.218 0.000 1.021 63 V CA -0.738 61.275 62.300 -0.477 0.000 0.850 63 V CB 1.229 32.516 31.823 -0.892 0.000 1.005 63 V HN 0.823 nan 8.190 nan 0.000 0.426 64 K N 3.229 123.561 120.400 -0.113 0.000 2.366 64 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 64 K C 1.268 177.883 176.600 0.024 0.000 1.045 64 K CA 1.068 57.333 56.287 -0.036 0.000 0.934 64 K CB -0.634 31.850 32.500 -0.027 0.000 0.746 64 K HN 1.204 nan 8.250 nan 0.000 0.470 65 G N 0.427 109.265 108.800 0.063 0.000 2.804 65 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.230 65 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.230 65 G C -0.820 174.132 174.900 0.086 0.000 1.386 65 G CA -0.110 45.073 45.100 0.138 0.000 0.875 65 G HN 0.206 nan 8.290 nan 0.000 0.557 66 K N -1.539 118.911 120.400 0.084 0.000 2.350 66 K HA 0.793 5.113 4.320 -0.000 0.000 0.241 66 K C -0.935 175.693 176.600 0.047 0.000 0.994 66 K CA -0.834 55.487 56.287 0.058 0.000 0.839 66 K CB 2.945 35.479 32.500 0.057 0.000 1.244 66 K HN 1.062 nan 8.250 nan 0.000 0.443 67 V N 1.660 121.596 119.914 0.038 0.000 2.733 67 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 67 V C -1.538 174.575 176.094 0.032 0.000 1.084 67 V CA -0.310 62.010 62.300 0.033 0.000 0.905 67 V CB 1.755 33.596 31.823 0.030 0.000 1.010 67 V HN 0.834 nan 8.190 nan 0.000 0.424 68 K N 3.655 124.075 120.400 0.033 0.000 2.089 68 K HA 0.828 5.148 4.320 -0.000 0.000 0.312 68 K C -0.411 176.219 176.600 0.049 0.000 0.959 68 K CA -0.575 55.734 56.287 0.037 0.000 0.693 68 K CB -0.033 32.487 32.500 0.034 0.000 3.498 68 K HN 0.802 nan 8.250 nan 0.000 1.230 69 R N 0.555 121.090 120.500 0.058 0.000 6.459 69 R HA -0.087 4.253 4.340 -0.000 0.000 0.207 69 R C -1.430 174.973 176.300 0.172 0.000 0.828 69 R CA 0.377 56.535 56.100 0.098 0.000 1.425 69 R CB -1.480 28.887 30.300 0.112 0.000 1.361 69 R HN 0.829 nan 8.270 nan 0.000 0.721 70 H N 2.500 121.574 119.070 0.006 0.000 2.607 70 H HA 0.563 5.119 4.556 -0.000 0.000 0.367 70 H C 1.260 176.592 175.328 0.005 0.000 1.181 70 H CA 0.361 56.412 56.048 0.006 0.000 1.402 70 H CB -0.115 29.650 29.762 0.005 0.000 1.474 70 H HN 1.156 nan 8.280 nan 0.000 0.596 71 G N 1.890 110.613 108.800 -0.129 0.000 2.616 71 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.361 71 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.361 71 G C 0.631 175.448 174.900 -0.138 0.000 1.361 71 G CA 1.276 46.257 45.100 -0.199 0.000 0.969 71 G HN 0.993 nan 8.290 nan 0.000 0.528 72 Q N 0.461 120.169 119.800 -0.152 0.000 2.408 72 Q HA 0.214 4.554 4.340 -0.000 0.000 0.214 72 Q C 0.428 176.396 176.000 -0.053 0.000 0.957 72 Q CA 0.414 56.168 55.803 -0.080 0.000 0.965 72 Q CB 0.017 28.715 28.738 -0.068 0.000 0.991 72 Q HN 0.341 nan 8.270 nan 0.000 0.505 73 R N 0.723 121.198 120.500 -0.042 0.000 2.740 73 R HA 0.514 4.853 4.340 -0.000 0.000 0.282 73 R C -0.912 175.440 176.300 0.087 0.000 0.969 73 R CA -1.148 54.983 56.100 0.051 0.000 0.918 73 R CB 1.512 31.907 30.300 0.158 0.000 1.175 73 R HN 0.124 nan 8.270 nan 0.000 0.464 74 I N -0.367 120.244 120.570 0.068 0.000 2.707 74 I HA 0.637 4.807 4.170 -0.000 0.000 0.309 74 I C -0.212 175.938 176.117 0.056 0.000 1.001 74 I CA -0.363 60.971 61.300 0.057 0.000 1.129 74 I CB 2.143 40.165 38.000 0.036 0.000 1.308 74 I HN 0.685 nan 8.210 nan 0.000 0.466 75 G N 5.792 114.620 108.800 0.046 0.000 2.738 75 G HA2 0.352 4.312 3.960 -0.000 0.000 0.281 75 G HA3 0.352 4.312 3.960 -0.000 0.000 0.281 75 G C -1.176 173.741 174.900 0.029 0.000 1.527 75 G CA -0.616 44.504 45.100 0.033 0.000 1.132 75 G HN 0.429 nan 8.290 nan 0.000 0.569 76 R N 2.221 122.737 120.500 0.027 0.000 2.294 76 R HA 0.398 4.738 4.340 -0.000 0.000 0.319 76 R C 0.934 177.252 176.300 0.031 0.000 0.984 76 R CA -0.509 55.609 56.100 0.030 0.000 0.861 76 R CB 1.282 31.599 30.300 0.028 0.000 1.104 76 R HN 0.668 nan 8.270 nan 0.000 0.451 77 R N 0.842 121.365 120.500 0.038 0.000 0.587 77 R HA 0.160 4.500 4.340 -0.000 0.000 0.048 77 R C 0.165 176.496 176.300 0.051 0.000 0.448 77 R CA 0.365 56.489 56.100 0.041 0.000 2.164 77 R CB -0.104 30.228 30.300 0.052 0.000 0.482 77 R HN 0.472 nan 8.270 nan 0.000 0.806 78 S N -1.281 114.468 115.700 0.081 0.000 2.615 78 S HA 0.238 4.708 4.470 -0.000 0.000 0.269 78 S C -1.841 172.870 174.600 0.184 0.000 1.161 78 S CA -0.815 57.446 58.200 0.101 0.000 0.817 78 S CB 1.946 65.193 63.200 0.080 0.000 1.131 78 S HN 0.325 nan 8.310 nan 0.000 0.467 79 D N 1.249 121.753 120.400 0.174 0.000 2.272 79 D HA 0.762 5.402 4.640 -0.000 0.000 0.247 79 D C -0.624 175.862 176.300 0.310 0.000 0.990 79 D CA -0.438 53.676 54.000 0.190 0.000 0.931 79 D CB 0.965 41.801 40.800 0.061 0.000 1.195 79 D HN 0.474 nan 8.370 nan 0.000 0.477 80 W N -0.401 120.888 121.300 -0.018 0.000 3.005 80 W HA 0.573 5.233 4.660 -0.000 0.000 0.343 80 W C -1.507 174.998 176.519 -0.024 0.000 1.243 80 W CA -0.990 56.343 57.345 -0.020 0.000 1.186 80 W CB 0.639 30.084 29.460 -0.025 0.000 1.453 80 W HN 0.242 nan 8.180 nan 0.000 0.575 81 K N 1.722 122.184 120.400 0.103 0.000 2.156 81 K HA 0.495 4.815 4.320 -0.000 0.000 0.250 81 K C -0.729 175.866 176.600 -0.008 0.000 0.955 81 K CA -0.351 55.896 56.287 -0.066 0.000 0.855 81 K CB 1.957 34.465 32.500 0.013 0.000 1.101 81 K HN 0.411 nan 8.250 nan 0.000 0.434 82 K N 1.577 121.908 120.400 -0.115 0.000 2.156 82 K HA 0.508 4.828 4.320 -0.000 0.000 0.250 82 K C -0.135 176.556 176.600 0.151 0.000 0.955 82 K CA -0.445 55.865 56.287 0.039 0.000 0.855 82 K CB 1.689 34.195 32.500 0.011 0.000 1.101 82 K HN 0.743 nan 8.250 nan 0.000 0.434 83 A N 2.210 125.140 122.820 0.184 0.000 1.991 83 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 83 A C -0.575 177.151 177.584 0.236 0.000 1.487 83 A CA 0.678 52.794 52.037 0.132 0.000 0.603 83 A CB -0.640 18.385 19.000 0.042 0.000 1.112 83 A HN 0.836 nan 8.150 nan 0.000 0.492 84 Y N -1.807 118.505 120.300 0.019 0.000 2.947 84 Y HA -0.154 4.396 4.550 -0.000 0.000 0.124 84 Y C 1.040 176.936 175.900 -0.007 0.000 1.908 84 Y CA 0.103 58.209 58.100 0.011 0.000 0.975 84 Y CB -2.017 36.444 38.460 0.002 0.000 1.591 84 Y HN 0.096 nan 8.280 nan 0.000 0.340 85 V N -0.071 119.876 119.914 0.055 0.000 2.331 85 V HA -0.080 4.040 4.120 -0.000 0.000 0.242 85 V C 1.216 177.329 176.094 0.032 0.000 1.034 85 V CA 1.506 63.818 62.300 0.021 0.000 1.027 85 V CB -0.371 31.428 31.823 -0.041 0.000 0.667 85 V HN 1.189 nan 8.190 nan 0.000 0.457 86 T N -0.281 114.293 114.554 0.034 0.000 0.561 86 T HA -0.175 4.175 4.350 -0.000 0.000 0.771 86 T C -1.113 173.600 174.700 0.023 0.000 0.992 86 T CA 0.183 62.304 62.100 0.036 0.000 4.065 86 T CB -1.905 66.991 68.868 0.047 0.000 2.296 86 T HN 0.366 nan 8.240 nan 0.000 0.396 87 L N 3.453 124.690 121.223 0.023 0.000 2.362 87 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 87 L C 1.514 178.397 176.870 0.023 0.000 1.002 87 L CA -1.629 53.225 54.840 0.023 0.000 0.818 87 L CB 1.473 43.549 42.059 0.029 0.000 1.298 87 L HN 0.486 nan 8.230 nan 0.000 0.420 88 K N 1.271 121.683 120.400 0.021 0.000 1.992 88 K HA -0.078 4.242 4.320 -0.000 0.000 0.227 88 K C 0.818 177.429 176.600 0.019 0.000 1.016 88 K CA 1.518 57.816 56.287 0.018 0.000 1.059 88 K CB 0.120 32.630 32.500 0.017 0.000 0.752 88 K HN 0.594 nan 8.250 nan 0.000 0.449 89 E N -1.116 119.095 120.200 0.019 0.000 2.562 89 E HA 0.140 4.490 4.350 -0.000 0.000 0.214 89 E C 1.360 177.972 176.600 0.021 0.000 0.979 89 E CA 0.125 56.536 56.400 0.018 0.000 1.002 89 E CB 0.560 30.269 29.700 0.015 0.000 1.048 89 E HN 0.506 nan 8.360 nan 0.000 0.488 90 G N 1.150 109.965 108.800 0.026 0.000 2.776 90 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 90 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 90 G C 0.641 175.562 174.900 0.036 0.000 1.145 90 G CA -0.135 44.983 45.100 0.031 0.000 0.791 90 G HN 0.127 nan 8.290 nan 0.000 0.530 91 Q N 0.475 120.294 119.800 0.032 0.000 2.320 91 Q HA 0.131 4.471 4.340 -0.000 0.000 0.262 91 Q C 0.193 176.209 176.000 0.027 0.000 1.225 91 Q CA 0.293 56.115 55.803 0.032 0.000 0.916 91 Q CB 0.045 28.799 28.738 0.026 0.000 1.417 91 Q HN 0.565 nan 8.270 nan 0.000 0.462 92 N N 0.766 119.484 118.700 0.030 0.000 3.411 92 N HA 0.130 4.870 4.740 -0.000 0.000 0.236 92 N C -0.165 175.356 175.510 0.018 0.000 1.053 92 N CA -0.554 52.508 53.050 0.020 0.000 1.133 92 N CB 0.412 38.909 38.487 0.016 0.000 1.460 92 N HN 0.181 nan 8.380 nan 0.000 0.724 93 L N 0.000 121.235 121.223 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 54.846 54.840 0.010 0.000 0.813 93 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502