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 3ofd_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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.355 121.930 120.570 0.009 0.000 2.181 2 I HA -0.234 3.936 4.170 -0.000 0.000 0.247 2 I C 0.477 176.599 176.117 0.008 0.000 1.081 2 I CA 1.647 62.952 61.300 0.008 0.000 1.340 2 I CB -0.731 37.274 38.000 0.008 0.000 1.036 2 I HN 0.637 nan 8.210 nan 0.000 0.417 3 R N 0.850 121.356 120.500 0.010 0.000 2.512 3 R HA 0.202 4.542 4.340 -0.000 0.000 0.291 3 R C -0.400 175.907 176.300 0.012 0.000 1.097 3 R CA -0.772 55.334 56.100 0.010 0.000 0.940 3 R CB 1.857 32.163 30.300 0.010 0.000 1.198 3 R HN 0.016 nan 8.270 nan 0.000 0.429 4 E N 3.212 123.418 120.200 0.011 0.000 3.231 4 E HA -0.207 4.143 4.350 -0.000 0.000 0.271 4 E C 0.872 177.481 176.600 0.014 0.000 0.877 4 E CA 0.898 57.305 56.400 0.012 0.000 0.973 4 E CB 0.428 30.134 29.700 0.011 0.000 0.922 4 E HN 0.688 nan 8.360 nan 0.000 0.532 5 E N 4.309 124.518 120.200 0.016 0.000 2.209 5 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 5 E C 1.326 177.937 176.600 0.019 0.000 0.993 5 E CA 1.053 57.464 56.400 0.019 0.000 0.819 5 E CB -0.124 29.588 29.700 0.019 0.000 0.745 5 E HN 0.368 nan 8.360 nan 0.000 0.477 6 R N 0.467 120.976 120.500 0.015 0.000 2.117 6 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 6 R C 2.458 178.767 176.300 0.016 0.000 1.143 6 R CA 1.553 57.662 56.100 0.015 0.000 0.968 6 R CB -0.430 29.877 30.300 0.012 0.000 0.863 6 R HN 0.283 nan 8.270 nan 0.000 0.444 7 L N 0.477 121.709 121.223 0.016 0.000 2.307 7 L HA 0.028 4.368 4.340 -0.000 0.000 0.211 7 L C 1.596 178.478 176.870 0.020 0.000 1.099 7 L CA 0.430 55.280 54.840 0.016 0.000 0.816 7 L CB 0.163 42.230 42.059 0.014 0.000 0.952 7 L HN 0.159 nan 8.230 nan 0.000 0.455 8 L N 0.975 122.212 121.223 0.022 0.000 2.700 8 L HA -0.105 4.235 4.340 -0.000 0.000 0.240 8 L C 1.406 178.296 176.870 0.033 0.000 1.162 8 L CA 0.308 55.164 54.840 0.027 0.000 0.874 8 L CB -0.391 41.686 42.059 0.031 0.000 1.001 8 L HN 0.213 nan 8.230 nan 0.000 0.447 9 K N 0.555 120.972 120.400 0.029 0.000 3.165 9 K HA 0.042 4.362 4.320 -0.000 0.000 0.270 9 K C 0.937 177.556 176.600 0.031 0.000 1.111 9 K CA 0.307 56.614 56.287 0.032 0.000 1.216 9 K CB -0.692 31.824 32.500 0.026 0.000 1.229 9 K HN 0.213 nan 8.250 nan 0.000 0.435 10 V N -1.799 118.134 119.914 0.032 0.000 2.326 10 V HA 0.046 4.166 4.120 -0.000 0.000 0.238 10 V C 0.982 177.095 176.094 0.032 0.000 1.038 10 V CA -0.209 62.108 62.300 0.029 0.000 1.032 10 V CB -0.781 31.056 31.823 0.024 0.000 0.675 10 V HN 0.122 nan 8.190 nan 0.000 0.467 11 L N 0.685 121.927 121.223 0.032 0.000 2.558 11 L HA 0.055 4.395 4.340 -0.000 0.000 0.301 11 L C 1.538 178.432 176.870 0.040 0.000 1.267 11 L CA 1.250 56.110 54.840 0.032 0.000 0.854 11 L CB -0.473 41.600 42.059 0.023 0.000 1.103 11 L HN 0.330 nan 8.230 nan 0.000 0.522 12 R N 0.507 121.031 120.500 0.041 0.000 2.507 12 R HA 0.618 4.958 4.340 -0.000 0.000 0.230 12 R C -0.522 175.799 176.300 0.033 0.000 0.897 12 R CA 0.541 56.662 56.100 0.035 0.000 1.006 12 R CB 0.703 31.020 30.300 0.029 0.000 1.341 12 R HN 0.758 nan 8.270 nan 0.000 0.604 13 A N 0.038 122.882 122.820 0.040 0.000 2.610 13 A HA 0.564 4.884 4.320 -0.000 0.000 0.291 13 A C -2.582 175.035 177.584 0.056 0.000 1.086 13 A CA -1.287 50.775 52.037 0.042 0.000 0.677 13 A CB 1.179 20.193 19.000 0.022 0.000 1.278 13 A HN -0.113 nan 8.150 nan 0.000 0.414 14 P HA 0.257 nan 4.420 nan 0.000 0.194 14 P C 0.510 177.908 177.300 0.164 0.000 1.105 14 P CA 1.852 64.999 63.100 0.079 0.000 0.797 14 P CB 0.674 32.417 31.700 0.073 0.000 0.687 15 H N -3.710 115.349 119.070 -0.018 0.000 1.795 15 H HA -0.031 4.525 4.556 -0.000 0.000 0.115 15 H C -0.494 174.821 175.328 -0.020 0.000 1.198 15 H CA 0.776 56.807 56.048 -0.027 0.000 0.412 15 H CB -0.520 29.253 29.762 0.018 0.000 0.313 15 H HN -0.148 nan 8.280 nan 0.000 0.206 16 V N 1.712 121.659 119.914 0.056 0.000 5.842 16 V HA -0.117 4.003 4.120 -0.000 0.000 0.251 16 V C -0.896 175.175 176.094 -0.039 0.000 0.667 16 V CA 1.452 63.752 62.300 -0.000 0.000 0.844 16 V CB -1.867 29.942 31.823 -0.025 0.000 0.924 16 V HN 0.570 nan 8.190 nan 0.000 0.443 17 S N 3.398 119.119 115.700 0.036 0.000 2.536 17 S HA 0.477 4.947 4.470 -0.000 0.000 0.246 17 S C 0.346 175.001 174.600 0.093 0.000 1.077 17 S CA -0.426 57.800 58.200 0.043 0.000 1.091 17 S CB 1.684 64.900 63.200 0.027 0.000 1.148 17 S HN 0.944 nan 8.310 nan 0.000 0.447 18 E N 2.006 122.240 120.200 0.056 0.000 3.621 18 E HA -0.272 4.078 4.350 -0.000 0.000 0.387 18 E C -0.430 176.210 176.600 0.066 0.000 1.599 18 E CA 0.760 57.194 56.400 0.056 0.000 1.861 18 E CB -0.705 29.030 29.700 0.059 0.000 1.692 18 E HN 0.393 nan 8.360 nan 0.000 0.421 19 K N 2.616 123.062 120.400 0.077 0.000 1.925 19 K HA 0.264 4.584 4.320 -0.000 0.000 0.216 19 K C 0.379 177.038 176.600 0.099 0.000 1.159 19 K CA 1.014 57.352 56.287 0.084 0.000 1.219 19 K CB -0.688 31.867 32.500 0.093 0.000 1.143 19 K HN 0.554 nan 8.250 nan 0.000 0.258 20 A N 0.053 122.888 122.820 0.024 0.000 2.317 20 A HA -0.078 4.242 4.320 -0.000 0.000 0.198 20 A C 0.723 178.219 177.584 -0.148 0.000 2.567 20 A CA 0.350 52.311 52.037 -0.127 0.000 1.525 20 A CB -0.333 18.626 19.000 -0.068 0.000 1.020 20 A HN 0.394 nan 8.150 nan 0.000 0.433 21 S N -0.173 115.506 115.700 -0.034 0.000 3.009 21 S HA 0.347 4.817 4.470 -0.000 0.000 0.254 21 S C 0.836 175.435 174.600 -0.001 0.000 1.004 21 S CA 1.034 59.221 58.200 -0.022 0.000 1.119 21 S CB -0.299 62.912 63.200 0.017 0.000 1.075 21 S HN 1.189 nan 8.310 nan 0.000 0.618 22 T N -0.479 114.079 114.554 0.005 0.000 2.312 22 T HA 0.675 5.025 4.350 -0.000 0.000 0.175 22 T C 1.949 176.655 174.700 0.011 0.000 0.727 22 T CA 0.488 62.595 62.100 0.012 0.000 1.333 22 T CB -0.786 68.094 68.868 0.020 0.000 2.928 22 T HN 0.289 nan 8.240 nan 0.000 0.403 23 A N 1.210 124.040 122.820 0.018 0.000 1.986 23 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 23 A C 2.516 180.111 177.584 0.019 0.000 1.171 23 A CA 2.014 54.063 52.037 0.020 0.000 0.640 23 A CB -1.101 17.914 19.000 0.025 0.000 0.811 23 A HN 0.603 nan 8.150 nan 0.000 0.451 24 M N -1.258 118.352 119.600 0.018 0.000 2.098 24 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 24 M C 2.149 178.444 176.300 -0.008 0.000 1.072 24 M CA 1.927 57.235 55.300 0.014 0.000 1.133 24 M CB -1.256 31.353 32.600 0.014 0.000 1.344 24 M HN 0.633 nan 8.290 nan 0.000 0.414 25 E N 1.062 121.247 120.200 -0.026 0.000 2.097 25 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 25 E C 1.936 178.534 176.600 -0.005 0.000 1.000 25 E CA 1.962 58.347 56.400 -0.025 0.000 0.804 25 E CB -0.249 29.436 29.700 -0.024 0.000 0.740 25 E HN 0.376 nan 8.360 nan 0.000 0.454 26 K N -0.240 120.161 120.400 0.002 0.000 2.032 26 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 26 K C 2.367 178.973 176.600 0.009 0.000 1.048 26 K CA 1.553 57.844 56.287 0.007 0.000 0.927 26 K CB -0.445 32.061 32.500 0.009 0.000 0.712 26 K HN 0.170 nan 8.250 nan 0.000 0.441 27 S N 0.483 116.189 115.700 0.010 0.000 2.338 27 S HA -0.106 4.364 4.470 -0.000 0.000 0.218 27 S C 0.387 174.994 174.600 0.012 0.000 1.032 27 S CA 1.480 59.688 58.200 0.013 0.000 0.999 27 S CB -0.257 62.953 63.200 0.017 0.000 0.905 27 S HN 0.600 nan 8.310 nan 0.000 0.439 28 N N -1.175 117.530 118.700 0.009 0.000 3.355 28 N HA 0.174 4.914 4.740 -0.000 0.000 0.238 28 N C -0.835 174.671 175.510 -0.008 0.000 1.466 28 N CA 0.249 53.302 53.050 0.006 0.000 0.882 28 N CB 0.325 38.819 38.487 0.012 0.000 1.406 28 N HN 0.202 nan 8.380 nan 0.000 0.500 29 T N -0.769 113.778 114.554 -0.013 0.000 0.541 29 T HA -0.172 4.178 4.350 -0.000 0.000 0.774 29 T C -0.976 173.676 174.700 -0.080 0.000 0.992 29 T CA 0.279 62.356 62.100 -0.038 0.000 4.077 29 T CB -0.454 68.397 68.868 -0.027 0.000 2.303 29 T HN 0.917 nan 8.240 nan 0.000 0.398 30 I N 5.349 125.856 120.570 -0.105 0.000 2.509 30 I HA 0.742 4.912 4.170 -0.000 0.000 0.293 30 I C -0.052 175.949 176.117 -0.193 0.000 1.020 30 I CA -0.555 60.666 61.300 -0.131 0.000 1.088 30 I CB 1.801 39.746 38.000 -0.092 0.000 1.267 30 I HN 0.840 nan 8.210 nan 0.000 0.430 31 V N 7.076 126.850 119.914 -0.234 0.000 2.617 31 V HA 0.890 5.010 4.120 -0.000 0.000 0.298 31 V C -0.699 175.329 176.094 -0.110 0.000 1.048 31 V CA -0.478 61.674 62.300 -0.247 0.000 0.964 31 V CB 1.189 32.776 31.823 -0.394 0.000 1.004 31 V HN 0.959 nan 8.190 nan 0.000 0.466 32 L N -0.262 120.920 121.223 -0.069 0.000 2.789 32 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 32 L C -0.591 176.296 176.870 0.027 0.000 0.966 32 L CA -1.278 53.554 54.840 -0.014 0.000 0.916 32 L CB 1.587 43.622 42.059 -0.040 0.000 1.475 32 L HN 0.686 nan 8.230 nan 0.000 0.418 33 K N 0.518 120.964 120.400 0.076 0.000 2.591 33 K HA 0.260 4.580 4.320 -0.000 0.000 0.280 33 K C -0.006 176.634 176.600 0.066 0.000 0.964 33 K CA 0.842 57.199 56.287 0.117 0.000 1.014 33 K CB 0.666 33.226 32.500 0.100 0.000 0.877 33 K HN 0.543 nan 8.250 nan 0.000 0.502 34 V N 2.567 122.526 119.914 0.075 0.000 3.111 34 V HA 0.361 4.481 4.120 -0.000 0.000 0.343 34 V C -0.304 175.817 176.094 0.046 0.000 1.417 34 V CA 0.009 62.334 62.300 0.041 0.000 1.142 34 V CB -0.867 30.971 31.823 0.024 0.000 1.114 34 V HN 1.062 nan 8.190 nan 0.000 0.520 35 A N 0.909 123.768 122.820 0.065 0.000 3.938 35 A HA -0.217 4.103 4.320 -0.000 0.000 0.617 35 A C 1.207 178.825 177.584 0.057 0.000 0.745 35 A CA 1.026 53.099 52.037 0.059 0.000 0.311 35 A CB -0.762 18.262 19.000 0.041 0.000 3.551 35 A HN 0.409 nan 8.150 nan 0.000 0.519 36 K N -0.614 119.818 120.400 0.053 0.000 2.062 36 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 36 K C 1.276 177.893 176.600 0.030 0.000 1.051 36 K CA 1.738 58.052 56.287 0.046 0.000 0.941 36 K CB -0.216 32.310 32.500 0.044 0.000 0.719 36 K HN 0.680 nan 8.250 nan 0.000 0.440 37 D N 0.603 121.018 120.400 0.026 0.000 2.123 37 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 37 D C 0.761 177.070 176.300 0.014 0.000 0.992 37 D CA 1.266 55.277 54.000 0.018 0.000 0.833 37 D CB -0.390 40.420 40.800 0.017 0.000 0.954 37 D HN 0.432 nan 8.370 nan 0.000 0.455 38 A N -1.430 121.400 122.820 0.017 0.000 6.880 38 A HA -0.126 4.194 4.320 -0.000 0.000 0.254 38 A C 1.142 178.729 177.584 0.006 0.000 2.140 38 A CA 2.116 54.160 52.037 0.011 0.000 0.766 38 A CB -1.250 17.754 19.000 0.007 0.000 0.986 38 A HN 0.557 nan 8.150 nan 0.000 0.395 39 T N -2.210 112.345 114.554 0.002 0.000 3.700 39 T HA 0.096 4.446 4.350 -0.000 0.000 0.316 39 T C 0.871 175.569 174.700 -0.003 0.000 0.876 39 T CA 1.573 63.673 62.100 0.000 0.000 1.047 39 T CB -1.251 67.619 68.868 0.003 0.000 1.080 39 T HN 2.425 nan 8.240 nan 0.000 0.646 40 K N -0.140 120.258 120.400 -0.003 0.000 3.596 40 K HA -0.249 4.071 4.320 -0.000 0.000 0.295 40 K C 1.133 177.731 176.600 -0.003 0.000 1.230 40 K CA 1.633 57.917 56.287 -0.004 0.000 1.029 40 K CB -1.643 30.853 32.500 -0.008 0.000 1.303 40 K HN 0.638 nan 8.250 nan 0.000 0.442 41 A N 0.121 122.940 122.820 -0.001 0.000 2.197 41 A HA 0.110 4.429 4.320 -0.000 0.000 0.210 41 A C 1.095 178.680 177.584 0.002 0.000 1.180 41 A CA 0.647 52.684 52.037 0.000 0.000 0.846 41 A CB 0.112 19.112 19.000 0.000 0.000 0.884 41 A HN 0.504 nan 8.150 nan 0.000 0.487 42 E N -0.761 119.441 120.200 0.003 0.000 2.538 42 E HA 0.297 4.647 4.350 -0.000 0.000 0.207 42 E C 1.151 177.753 176.600 0.004 0.000 1.002 42 E CA -0.150 56.254 56.400 0.006 0.000 0.952 42 E CB 0.420 30.125 29.700 0.008 0.000 1.031 42 E HN 0.637 nan 8.360 nan 0.000 0.476 43 I N 0.841 121.410 120.570 -0.002 0.000 2.927 43 I HA -0.064 4.106 4.170 -0.000 0.000 0.268 43 I C 2.201 178.308 176.117 -0.016 0.000 1.153 43 I CA 0.576 61.869 61.300 -0.012 0.000 1.459 43 I CB 0.277 38.267 38.000 -0.015 0.000 1.149 43 I HN -0.074 nan 8.210 nan 0.000 0.443 44 K N 1.366 121.761 120.400 -0.008 0.000 2.097 44 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 44 K C 1.814 178.417 176.600 0.005 0.000 1.049 44 K CA 1.542 57.827 56.287 -0.004 0.000 0.933 44 K CB -0.033 32.467 32.500 0.000 0.000 0.717 44 K HN 0.404 nan 8.250 nan 0.000 0.442 45 A N 0.370 123.194 122.820 0.008 0.000 2.123 45 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 45 A C 1.923 179.521 177.584 0.024 0.000 1.152 45 A CA 0.973 53.020 52.037 0.017 0.000 0.728 45 A CB -0.171 18.838 19.000 0.015 0.000 0.814 45 A HN 0.387 nan 8.150 nan 0.000 0.464 46 A N -0.297 122.533 122.820 0.017 0.000 2.235 46 A HA 0.319 4.639 4.320 -0.000 0.000 0.208 46 A C 1.353 178.958 177.584 0.035 0.000 1.172 46 A CA 1.322 53.375 52.037 0.026 0.000 0.786 46 A CB -0.519 18.484 19.000 0.006 0.000 0.804 46 A HN 1.239 nan 8.150 nan 0.000 0.479 47 V N -5.539 114.392 119.914 0.028 0.000 3.415 47 V HA 0.181 4.301 4.120 -0.000 0.000 0.315 47 V C 1.056 177.185 176.094 0.058 0.000 1.516 47 V CA -0.042 62.289 62.300 0.051 0.000 1.122 47 V CB -0.342 31.467 31.823 -0.024 0.000 0.988 47 V HN 0.210 nan 8.190 nan 0.000 0.474 48 Q N 1.100 120.927 119.800 0.044 0.000 2.008 48 Q HA 0.071 4.411 4.340 -0.000 0.000 0.196 48 Q C 1.717 177.744 176.000 0.046 0.000 0.973 48 Q CA 1.605 57.431 55.803 0.038 0.000 0.826 48 Q CB 0.017 28.771 28.738 0.027 0.000 0.894 48 Q HN 0.566 nan 8.270 nan 0.000 0.439 49 K N 0.655 121.084 120.400 0.049 0.000 2.025 49 K HA 0.087 4.407 4.320 -0.000 0.000 0.211 49 K C 1.580 178.222 176.600 0.069 0.000 1.029 49 K CA -0.104 56.212 56.287 0.048 0.000 0.948 49 K CB -0.921 31.602 32.500 0.039 0.000 0.768 49 K HN 0.104 nan 8.250 nan 0.000 0.446 50 L N 0.721 121.998 121.223 0.090 0.000 2.473 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.280 50 L C -0.038 176.969 176.870 0.229 0.000 1.266 50 L CA 0.335 55.254 54.840 0.131 0.000 0.824 50 L CB -0.104 42.059 42.059 0.172 0.000 1.091 50 L HN 0.354 nan 8.230 nan 0.000 0.534 51 F N 1.784 121.737 119.950 0.005 0.000 2.943 51 F HA -0.315 4.212 4.527 -0.000 0.000 0.258 51 F C 1.181 176.983 175.800 0.004 0.000 0.995 51 F CA 0.944 58.947 58.000 0.004 0.000 0.896 51 F CB -1.243 37.760 39.000 0.005 0.000 0.821 51 F HN 0.716 nan 8.300 nan 0.000 0.828 52 E N -2.418 117.822 120.200 0.067 0.000 3.444 52 E HA -0.342 4.008 4.350 -0.000 0.000 0.457 52 E C 1.280 177.921 176.600 0.069 0.000 1.618 52 E CA 1.882 58.309 56.400 0.046 0.000 1.237 52 E CB -1.495 28.220 29.700 0.025 0.000 1.327 52 E HN 0.562 nan 8.360 nan 0.000 0.428 53 V N 1.103 121.060 119.914 0.071 0.000 3.893 53 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 53 V C 0.967 177.102 176.094 0.069 0.000 1.040 53 V CA 0.697 63.032 62.300 0.060 0.000 1.050 53 V CB 0.421 32.275 31.823 0.051 0.000 1.209 53 V HN 0.622 nan 8.190 nan 0.000 0.457 54 E N -0.503 119.726 120.200 0.048 0.000 2.442 54 E HA 0.757 5.107 4.350 -0.000 0.000 0.261 54 E C -1.162 175.452 176.600 0.024 0.000 0.935 54 E CA -0.864 55.558 56.400 0.037 0.000 0.856 54 E CB 1.834 31.553 29.700 0.031 0.000 1.571 54 E HN 0.745 nan 8.360 nan 0.000 0.431 55 V N -0.058 119.864 119.914 0.014 0.000 3.078 55 V HA 0.215 4.335 4.120 -0.000 0.000 0.311 55 V C 0.006 176.105 176.094 0.008 0.000 1.138 55 V CA -0.366 61.939 62.300 0.009 0.000 1.007 55 V CB 1.949 33.772 31.823 -0.000 0.000 1.045 55 V HN 0.725 nan 8.190 nan 0.000 0.432 56 E N 2.469 122.674 120.200 0.009 0.000 1.964 56 E HA 0.066 4.416 4.350 -0.000 0.000 0.203 56 E C -0.050 176.553 176.600 0.006 0.000 0.952 56 E CA 1.429 57.834 56.400 0.008 0.000 0.892 56 E CB -0.078 29.627 29.700 0.008 0.000 0.831 56 E HN 0.458 nan 8.360 nan 0.000 0.548 57 V N 1.001 120.918 119.914 0.006 0.000 2.540 57 V HA 0.374 4.494 4.120 -0.000 0.000 0.302 57 V C -0.554 175.545 176.094 0.009 0.000 1.035 57 V CA -0.855 61.448 62.300 0.005 0.000 0.873 57 V CB 1.788 33.612 31.823 0.002 0.000 0.992 57 V HN 0.195 nan 8.190 nan 0.000 0.428 58 V N 6.384 126.303 119.914 0.008 0.000 3.170 58 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 58 V C -0.340 175.764 176.094 0.017 0.000 1.071 58 V CA -0.424 61.887 62.300 0.017 0.000 1.063 58 V CB 1.994 33.822 31.823 0.010 0.000 1.123 58 V HN 1.002 nan 8.190 nan 0.000 0.464 59 N N 2.099 120.820 118.700 0.035 0.000 2.581 59 N HA 0.317 5.057 4.740 -0.000 0.000 0.279 59 N C -0.515 174.995 175.510 -0.001 0.000 1.124 59 N CA -0.305 52.746 53.050 0.002 0.000 0.833 59 N CB 1.813 40.285 38.487 -0.024 0.000 1.338 59 N HN 0.895 nan 8.380 nan 0.000 0.533 60 T N -0.772 113.772 114.554 -0.017 0.000 2.880 60 T HA 0.871 5.221 4.350 -0.000 0.000 0.279 60 T C 0.141 174.796 174.700 -0.076 0.000 0.990 60 T CA -0.577 61.512 62.100 -0.018 0.000 0.938 60 T CB 1.164 70.024 68.868 -0.012 0.000 1.206 60 T HN 0.370 nan 8.240 nan 0.000 0.573 61 L N -2.537 118.635 121.223 -0.085 0.000 2.845 61 L HA 0.741 5.081 4.340 -0.000 0.000 0.256 61 L C -1.395 175.379 176.870 -0.160 0.000 0.968 61 L CA -1.204 53.559 54.840 -0.128 0.000 0.944 61 L CB 0.914 42.871 42.059 -0.169 0.000 1.494 61 L HN 0.554 nan 8.230 nan 0.000 0.419 62 V N 1.270 121.083 119.914 -0.170 0.000 2.973 62 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 62 V C 0.131 176.043 176.094 -0.303 0.000 1.066 62 V CA -0.020 62.151 62.300 -0.216 0.000 1.021 62 V CB 1.696 33.434 31.823 -0.141 0.000 1.076 62 V HN 0.961 nan 8.190 nan 0.000 0.462 63 V N 0.381 120.036 119.914 -0.432 0.000 3.130 63 V HA 0.833 4.953 4.120 -0.000 0.000 0.310 63 V C -1.157 174.764 176.094 -0.288 0.000 1.158 63 V CA -1.214 60.823 62.300 -0.440 0.000 1.029 63 V CB 2.229 33.587 31.823 -0.775 0.000 1.057 63 V HN 0.746 nan 8.190 nan 0.000 0.436 64 K N 1.273 121.588 120.400 -0.141 0.000 2.345 64 K HA 0.732 5.052 4.320 -0.000 0.000 0.255 64 K C 0.101 176.745 176.600 0.074 0.000 0.934 64 K CA 0.181 56.456 56.287 -0.021 0.000 0.801 64 K CB 1.855 34.347 32.500 -0.013 0.000 1.137 64 K HN 1.207 nan 8.250 nan 0.000 0.424 65 G N 2.856 111.748 108.800 0.154 0.000 2.364 65 G HA2 0.114 4.074 3.960 -0.000 0.000 0.267 65 G HA3 0.114 4.074 3.960 -0.000 0.000 0.267 65 G C -0.285 174.685 174.900 0.116 0.000 1.233 65 G CA -0.435 44.783 45.100 0.196 0.000 0.885 65 G HN 0.457 nan 8.290 nan 0.000 0.490 66 K N -0.033 120.432 120.400 0.107 0.000 2.170 66 K HA 0.311 4.631 4.320 -0.000 0.000 0.241 66 K C -0.069 176.568 176.600 0.062 0.000 1.071 66 K CA -0.059 56.272 56.287 0.073 0.000 0.822 66 K CB 0.712 33.252 32.500 0.067 0.000 1.097 66 K HN 0.338 nan 8.250 nan 0.000 0.522 67 V N -0.183 119.760 119.914 0.049 0.000 2.932 67 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 67 V C -1.049 175.070 176.094 0.042 0.000 1.147 67 V CA -0.290 62.037 62.300 0.045 0.000 0.951 67 V CB 1.820 33.666 31.823 0.038 0.000 1.031 67 V HN 0.877 nan 8.190 nan 0.000 0.426 68 K N 2.389 122.817 120.400 0.046 0.000 1.617 68 K HA 0.527 4.847 4.320 -0.000 0.000 0.274 68 K C -0.717 175.924 176.600 0.067 0.000 0.689 68 K CA -0.417 55.899 56.287 0.047 0.000 0.367 68 K CB 0.527 33.050 32.500 0.039 0.000 2.461 68 K HN 1.008 nan 8.250 nan 0.000 0.857 69 R N 1.221 121.758 120.500 0.062 0.000 3.683 69 R HA -0.194 4.146 4.340 -0.000 0.000 0.557 69 R C -0.646 175.742 176.300 0.147 0.000 0.304 69 R CA 1.622 57.768 56.100 0.077 0.000 1.724 69 R CB -1.522 28.838 30.300 0.101 0.000 1.069 69 R HN 0.731 nan 8.270 nan 0.000 0.564 70 H N -1.318 117.755 119.070 0.006 0.000 1.454 70 H HA -0.221 4.335 4.556 -0.000 0.000 0.091 70 H C 0.808 176.139 175.328 0.006 0.000 2.041 70 H CA 1.918 57.970 56.048 0.006 0.000 1.900 70 H CB -1.236 28.530 29.762 0.006 0.000 2.256 70 H HN 0.950 nan 8.280 nan 0.000 0.961 71 G N -0.942 107.967 108.800 0.181 0.000 2.474 71 G HA2 0.057 4.017 3.960 -0.000 0.000 0.182 71 G HA3 0.057 4.017 3.960 -0.000 0.000 0.182 71 G C 0.883 175.827 174.900 0.073 0.000 1.702 71 G CA 0.584 45.739 45.100 0.091 0.000 0.708 71 G HN 0.479 nan 8.290 nan 0.000 0.753 72 Q N 0.362 120.201 119.800 0.064 0.000 2.124 72 Q HA 0.159 4.499 4.340 -0.000 0.000 0.202 72 Q C 1.587 177.597 176.000 0.017 0.000 0.977 72 Q CA 0.743 56.567 55.803 0.036 0.000 0.850 72 Q CB -0.015 28.741 28.738 0.030 0.000 0.901 72 Q HN 0.081 nan 8.270 nan 0.000 0.429 73 R N -0.087 120.427 120.500 0.022 0.000 2.584 73 R HA 0.569 4.909 4.340 -0.000 0.000 0.253 73 R C -0.005 176.245 176.300 -0.083 0.000 1.251 73 R CA -0.445 55.584 56.100 -0.118 0.000 1.129 73 R CB 0.263 30.345 30.300 -0.363 0.000 1.239 73 R HN 0.116 nan 8.270 nan 0.000 0.595 74 I N -2.975 117.463 120.570 -0.220 0.000 3.289 74 I HA 0.501 4.671 4.170 -0.000 0.000 0.319 74 I C -0.843 175.231 176.117 -0.071 0.000 1.340 74 I CA -0.044 61.226 61.300 -0.050 0.000 0.903 74 I CB 2.058 40.053 38.000 -0.009 0.000 1.291 74 I HN 0.711 nan 8.210 nan 0.000 0.496 75 G N 1.152 109.963 108.800 0.019 0.000 2.342 75 G HA2 0.668 4.628 3.960 -0.000 0.000 0.297 75 G HA3 0.668 4.628 3.960 -0.000 0.000 0.297 75 G C -2.055 172.871 174.900 0.042 0.000 1.313 75 G CA -0.727 44.389 45.100 0.027 0.000 0.830 75 G HN 0.618 nan 8.290 nan 0.000 0.506 76 R N -0.547 119.978 120.500 0.042 0.000 2.692 76 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 76 R C -0.342 175.987 176.300 0.049 0.000 1.030 76 R CA -0.803 55.325 56.100 0.046 0.000 0.882 76 R CB 1.721 32.045 30.300 0.041 0.000 1.250 76 R HN 0.674 nan 8.270 nan 0.000 0.465 77 R N 0.403 120.937 120.500 0.057 0.000 2.574 77 R HA 0.272 4.612 4.340 -0.000 0.000 0.266 77 R C 0.214 176.561 176.300 0.079 0.000 1.157 77 R CA -0.344 55.792 56.100 0.061 0.000 1.187 77 R CB 0.640 30.978 30.300 0.063 0.000 1.179 77 R HN 0.492 nan 8.270 nan 0.000 0.600 78 S N -0.553 115.202 115.700 0.093 0.000 2.694 78 S HA 0.137 4.607 4.470 -0.000 0.000 0.278 78 S C -0.767 173.943 174.600 0.184 0.000 1.152 78 S CA -0.719 57.548 58.200 0.112 0.000 1.010 78 S CB 0.686 63.944 63.200 0.096 0.000 1.104 78 S HN 0.354 nan 8.310 nan 0.000 0.547 79 D N 1.944 122.442 120.400 0.164 0.000 2.233 79 D HA 0.398 5.038 4.640 -0.000 0.000 0.240 79 D C -0.395 176.049 176.300 0.241 0.000 1.074 79 D CA -0.239 53.863 54.000 0.169 0.000 0.838 79 D CB 0.718 41.553 40.800 0.058 0.000 1.124 79 D HN 0.540 nan 8.370 nan 0.000 0.475 80 W N 0.911 122.218 121.300 0.011 0.000 2.762 80 W HA 0.624 5.284 4.660 -0.000 0.000 0.355 80 W C -0.575 175.940 176.519 -0.006 0.000 1.124 80 W CA -1.256 56.092 57.345 0.005 0.000 1.141 80 W CB 0.699 30.167 29.460 0.013 0.000 1.432 80 W HN 0.138 nan 8.180 nan 0.000 0.586 81 K N 1.852 122.316 120.400 0.107 0.000 2.324 81 K HA 0.389 4.709 4.320 -0.000 0.000 0.253 81 K C -0.475 176.122 176.600 -0.004 0.000 0.932 81 K CA -0.518 55.737 56.287 -0.053 0.000 0.799 81 K CB 2.224 34.723 32.500 -0.001 0.000 1.154 81 K HN 0.447 nan 8.250 nan 0.000 0.425 82 K N 1.306 121.639 120.400 -0.112 0.000 2.209 82 K HA 0.466 4.786 4.320 -0.000 0.000 0.238 82 K C 0.080 176.705 176.600 0.041 0.000 1.028 82 K CA -0.160 56.115 56.287 -0.019 0.000 0.935 82 K CB 1.559 34.037 32.500 -0.037 0.000 1.162 82 K HN 0.722 nan 8.250 nan 0.000 0.485 83 A N 0.174 123.042 122.820 0.079 0.000 2.083 83 A HA 0.177 4.497 4.320 -0.000 0.000 0.209 83 A C -0.736 176.948 177.584 0.167 0.000 1.969 83 A CA 0.233 52.307 52.037 0.063 0.000 0.933 83 A CB -0.359 18.633 19.000 -0.013 0.000 1.304 83 A HN 0.731 nan 8.150 nan 0.000 0.621 84 Y N -0.837 119.433 120.300 -0.049 0.000 2.947 84 Y HA -0.178 4.372 4.550 -0.000 0.000 0.124 84 Y C 1.183 177.059 175.900 -0.040 0.000 1.908 84 Y CA 0.156 58.231 58.100 -0.041 0.000 0.975 84 Y CB -1.971 36.465 38.460 -0.041 0.000 1.591 84 Y HN 0.085 nan 8.280 nan 0.000 0.340 85 V N 0.890 120.803 119.914 -0.001 0.000 2.287 85 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 85 V C 1.430 177.534 176.094 0.017 0.000 1.053 85 V CA 2.617 64.909 62.300 -0.013 0.000 1.027 85 V CB -0.591 31.194 31.823 -0.063 0.000 0.646 85 V HN 1.309 nan 8.190 nan 0.000 0.447 86 T N -2.289 112.282 114.554 0.028 0.000 3.784 86 T HA -0.220 4.130 4.350 -0.000 0.000 0.389 86 T C -0.565 174.145 174.700 0.016 0.000 0.762 86 T CA 0.350 62.471 62.100 0.035 0.000 2.079 86 T CB -2.430 66.463 68.868 0.042 0.000 1.764 86 T HN 0.383 nan 8.240 nan 0.000 0.812 87 L N 1.561 122.789 121.223 0.009 0.000 2.529 87 L HA 0.211 4.551 4.340 -0.000 0.000 0.287 87 L C 1.850 178.728 176.870 0.013 0.000 1.241 87 L CA 0.184 55.029 54.840 0.008 0.000 0.857 87 L CB 0.408 42.472 42.059 0.008 0.000 1.113 87 L HN 0.602 nan 8.230 nan 0.000 0.504 88 K N 2.237 122.646 120.400 0.015 0.000 1.996 88 K HA -0.031 4.289 4.320 -0.000 0.000 0.216 88 K C 0.828 177.437 176.600 0.015 0.000 1.022 88 K CA 1.640 57.936 56.287 0.015 0.000 1.007 88 K CB 0.051 32.560 32.500 0.016 0.000 0.946 88 K HN 0.707 nan 8.250 nan 0.000 0.447 89 E N -1.196 119.014 120.200 0.016 0.000 3.155 89 E HA 0.077 4.427 4.350 -0.000 0.000 0.208 89 E C 0.602 177.212 176.600 0.016 0.000 1.060 89 E CA -0.050 56.359 56.400 0.014 0.000 1.522 89 E CB 0.543 30.250 29.700 0.012 0.000 1.433 89 E HN 0.370 nan 8.360 nan 0.000 0.709 90 G N 3.791 112.601 108.800 0.017 0.000 2.778 90 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.287 90 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.287 90 G C 0.065 174.978 174.900 0.022 0.000 0.747 90 G CA -0.104 45.007 45.100 0.018 0.000 1.961 90 G HN 0.007 nan 8.290 nan 0.000 0.539 91 Q N 1.606 121.418 119.800 0.021 0.000 2.262 91 Q HA 0.010 4.350 4.340 -0.000 0.000 0.298 91 Q C 0.039 176.056 176.000 0.029 0.000 1.083 91 Q CA 0.542 56.360 55.803 0.025 0.000 0.962 91 Q CB 0.662 29.412 28.738 0.020 0.000 1.104 91 Q HN 0.543 nan 8.270 nan 0.000 0.376 92 N N 1.560 120.285 118.700 0.041 0.000 2.683 92 N HA 0.449 5.189 4.740 -0.000 0.000 0.135 92 N C 0.178 175.720 175.510 0.054 0.000 1.546 92 N CA -0.147 52.928 53.050 0.042 0.000 1.140 92 N CB 0.286 38.800 38.487 0.046 0.000 1.077 92 N HN 0.276 nan 8.380 nan 0.000 0.390 93 L N 0.000 121.274 121.223 0.085 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.905 54.840 0.108 0.000 0.813 93 L CB 0.000 42.061 42.059 0.004 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502