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 2odm_1_A DATA FIRST_RESID 5 DATA SEQUENCE ATXKNAALKQ LTKDADEILH LIKVQLDNLX XXXCPLYEEV LDTQXFGLQK DATA SEQUENCE EVDFAVKLGL VDREDGKQIX LRLEKELSKL HEA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.579 177.584 -0.008 0.000 1.274 5 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 5 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 9 N N 1.988 120.686 118.700 -0.004 0.000 2.142 9 N HA -0.051 4.689 4.740 0.000 0.000 0.186 9 N C 1.654 177.165 175.510 0.003 0.000 1.023 9 N CA 1.856 54.906 53.050 -0.001 0.000 0.852 9 N CB 0.013 38.500 38.487 -0.001 0.000 0.998 9 N HN 0.290 nan 8.380 nan 0.000 0.424 10 A N 0.250 123.073 122.820 0.004 0.000 1.933 10 A HA 0.028 4.348 4.320 0.000 0.000 0.218 10 A C 2.316 179.908 177.584 0.013 0.000 1.175 10 A CA 1.896 53.938 52.037 0.008 0.000 0.628 10 A CB -1.207 17.798 19.000 0.009 0.000 0.814 10 A HN 0.455 nan 8.150 nan 0.000 0.444 11 A N -0.448 122.379 122.820 0.012 0.000 1.873 11 A HA -0.018 4.302 4.320 0.000 0.000 0.215 11 A C 2.191 179.785 177.584 0.017 0.000 1.186 11 A CA 1.373 53.422 52.037 0.019 0.000 0.616 11 A CB -0.675 18.331 19.000 0.011 0.000 0.823 11 A HN 0.485 nan 8.150 nan 0.000 0.442 12 L N -1.105 120.124 121.223 0.009 0.000 2.081 12 L HA -0.257 4.084 4.340 0.000 0.000 0.212 12 L C 2.581 179.457 176.870 0.010 0.000 1.080 12 L CA 2.056 56.901 54.840 0.008 0.000 0.754 12 L CB -0.233 41.828 42.059 0.003 0.000 0.893 12 L HN 0.319 nan 8.230 nan 0.000 0.433 13 K N -0.667 119.739 120.400 0.010 0.000 2.025 13 K HA -0.240 4.080 4.320 0.000 0.000 0.207 13 K C 2.033 178.640 176.600 0.011 0.000 1.049 13 K CA 1.297 57.589 56.287 0.009 0.000 0.933 13 K CB -0.209 32.295 32.500 0.007 0.000 0.714 13 K HN 0.094 nan 8.250 nan 0.000 0.438 14 Q N 0.239 120.049 119.800 0.016 0.000 2.084 14 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 14 Q C 1.798 177.810 176.000 0.020 0.000 0.978 14 Q CA 1.334 57.148 55.803 0.018 0.000 0.844 14 Q CB -0.336 28.417 28.738 0.025 0.000 0.898 14 Q HN 0.187 nan 8.270 nan 0.000 0.426 15 L N 0.008 121.245 121.223 0.023 0.000 2.046 15 L HA -0.140 4.200 4.340 0.000 0.000 0.208 15 L C 2.337 179.218 176.870 0.018 0.000 1.077 15 L CA 2.426 57.280 54.840 0.023 0.000 0.747 15 L CB -1.177 40.897 42.059 0.025 0.000 0.896 15 L HN 0.549 nan 8.230 nan 0.000 0.432 16 T N -3.529 111.034 114.554 0.015 0.000 2.821 16 T HA -0.235 4.115 4.350 0.000 0.000 0.267 16 T C 1.994 176.702 174.700 0.013 0.000 1.046 16 T CA 1.307 63.415 62.100 0.014 0.000 1.139 16 T CB -0.364 68.511 68.868 0.011 0.000 0.871 16 T HN 0.242 nan 8.240 nan 0.000 0.454 17 K N 1.106 121.512 120.400 0.011 0.000 2.063 17 K HA -0.184 4.136 4.320 0.000 0.000 0.208 17 K C 1.823 178.428 176.600 0.010 0.000 1.048 17 K CA 1.914 58.205 56.287 0.007 0.000 0.928 17 K CB -0.251 32.251 32.500 0.004 0.000 0.713 17 K HN 0.268 nan 8.250 nan 0.000 0.442 18 D N 0.144 120.553 120.400 0.014 0.000 2.144 18 D HA -0.105 4.535 4.640 0.000 0.000 0.200 18 D C 1.761 178.076 176.300 0.024 0.000 0.978 18 D CA 1.273 55.283 54.000 0.017 0.000 0.833 18 D CB -0.202 40.609 40.800 0.017 0.000 0.961 18 D HN 0.350 nan 8.370 nan 0.000 0.470 19 A N 1.089 123.924 122.820 0.024 0.000 1.930 19 A HA -0.177 4.144 4.320 0.000 0.000 0.217 19 A C 1.806 179.412 177.584 0.037 0.000 1.175 19 A CA 1.483 53.538 52.037 0.029 0.000 0.627 19 A CB -0.313 18.702 19.000 0.024 0.000 0.815 19 A HN 0.006 nan 8.150 nan 0.000 0.443 20 D N -0.216 120.203 120.400 0.032 0.000 2.144 20 D HA -0.133 4.507 4.640 0.000 0.000 0.199 20 D C 1.906 178.241 176.300 0.057 0.000 0.984 20 D CA 1.372 55.396 54.000 0.039 0.000 0.834 20 D CB -0.304 40.508 40.800 0.022 0.000 0.955 20 D HN 0.643 nan 8.370 nan 0.000 0.465 21 E N -0.095 120.129 120.200 0.040 0.000 2.077 21 E HA -0.127 4.223 4.350 0.000 0.000 0.193 21 E C 2.288 178.947 176.600 0.098 0.000 0.989 21 E CA 0.533 56.962 56.400 0.049 0.000 0.800 21 E CB -0.000 29.714 29.700 0.024 0.000 0.746 21 E HN 0.289 nan 8.360 nan 0.000 0.452 22 I N 0.584 121.201 120.570 0.078 0.000 2.252 22 I HA -0.241 3.929 4.170 0.000 0.000 0.245 22 I C 2.361 178.530 176.117 0.088 0.000 1.102 22 I CA 0.454 61.805 61.300 0.084 0.000 1.385 22 I CB -0.147 37.893 38.000 0.066 0.000 1.064 22 I HN 0.118 nan 8.210 nan 0.000 0.414 23 L N 0.528 121.798 121.223 0.078 0.000 2.013 23 L HA -0.307 4.033 4.340 0.000 0.000 0.212 23 L C 2.606 179.521 176.870 0.076 0.000 1.073 23 L CA 2.123 57.001 54.840 0.064 0.000 0.753 23 L CB -0.872 41.221 42.059 0.056 0.000 0.890 23 L HN 0.282 nan 8.230 nan 0.000 0.432 24 H N -1.355 117.722 119.070 0.012 0.000 2.319 24 H HA -0.235 4.321 4.556 0.000 0.000 0.297 24 H C 2.020 177.355 175.328 0.012 0.000 1.097 24 H CA 2.393 58.447 56.048 0.009 0.000 1.285 24 H CB -0.236 29.534 29.762 0.013 0.000 1.368 24 H HN 0.332 nan 8.280 nan 0.000 0.495 25 L N 0.222 121.504 121.223 0.098 0.000 2.046 25 L HA -0.110 4.230 4.340 0.000 0.000 0.208 25 L C 2.167 179.028 176.870 -0.015 0.000 1.077 25 L CA 1.560 56.434 54.840 0.056 0.000 0.747 25 L CB -0.705 41.438 42.059 0.140 0.000 0.896 25 L HN 0.453 nan 8.230 nan 0.000 0.432 26 I N -0.752 119.816 120.570 -0.004 0.000 2.163 26 I HA -0.312 3.858 4.170 0.000 0.000 0.240 26 I C 2.445 178.510 176.117 -0.086 0.000 1.081 26 I CA 1.365 62.643 61.300 -0.038 0.000 1.353 26 I CB -0.417 37.571 38.000 -0.020 0.000 1.054 26 I HN 0.192 nan 8.210 nan 0.000 0.407 27 K N 0.406 120.750 120.400 -0.093 0.000 2.063 27 K HA -0.137 4.183 4.320 0.000 0.000 0.208 27 K C 2.041 178.546 176.600 -0.158 0.000 1.048 27 K CA 1.309 57.528 56.287 -0.113 0.000 0.928 27 K CB -0.220 32.221 32.500 -0.099 0.000 0.713 27 K HN 0.171 nan 8.250 nan 0.000 0.442 28 V N 1.654 121.431 119.914 -0.229 0.000 2.626 28 V HA -0.205 3.915 4.120 0.000 0.000 0.252 28 V C 2.294 178.280 176.094 -0.180 0.000 1.067 28 V CA 1.480 63.643 62.300 -0.228 0.000 1.081 28 V CB -0.392 31.256 31.823 -0.292 0.000 0.686 28 V HN 0.323 nan 8.190 nan 0.000 0.468 29 Q N -0.417 119.271 119.800 -0.186 0.000 2.119 29 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 29 Q C 2.277 178.192 176.000 -0.143 0.000 0.972 29 Q CA 1.367 57.051 55.803 -0.199 0.000 0.847 29 Q CB -0.143 28.462 28.738 -0.222 0.000 0.903 29 Q HN 0.541 nan 8.270 nan 0.000 0.433 30 L N 0.681 121.832 121.223 -0.120 0.000 2.095 30 L HA -0.132 4.208 4.340 0.000 0.000 0.204 30 L C 1.430 178.253 176.870 -0.079 0.000 1.080 30 L CA 0.777 55.561 54.840 -0.093 0.000 0.759 30 L CB -0.237 41.773 42.059 -0.082 0.000 0.914 30 L HN 0.054 nan 8.230 nan 0.000 0.439 31 D N 0.253 120.602 120.400 -0.085 0.000 2.392 31 D HA -0.047 4.593 4.640 0.000 0.000 0.228 31 D C 0.129 176.390 176.300 -0.065 0.000 1.003 31 D CA 0.731 54.689 54.000 -0.070 0.000 0.917 31 D CB -0.134 40.621 40.800 -0.075 0.000 0.890 31 D HN 0.266 nan 8.370 nan 0.000 0.532 32 N N 0.650 119.305 118.700 -0.075 0.000 2.540 32 N HA 0.248 4.988 4.740 0.000 0.000 0.275 32 N C 0.057 175.529 175.510 -0.063 0.000 1.053 32 N CA -0.541 52.468 53.050 -0.067 0.000 0.876 32 N CB 2.426 40.866 38.487 -0.078 0.000 1.284 32 N HN -0.072 nan 8.380 nan 0.000 0.518 39 P HA 0.162 nan 4.420 nan 0.000 0.211 39 P C 0.097 177.453 177.300 0.094 0.000 1.183 39 P CA 0.925 64.077 63.100 0.086 0.000 0.901 39 P CB 0.205 31.939 31.700 0.057 0.000 0.762 40 L N -0.054 121.219 121.223 0.084 0.000 2.828 40 L HA 0.221 4.561 4.340 0.000 0.000 0.233 40 L C 0.626 177.547 176.870 0.085 0.000 1.250 40 L CA -0.458 54.425 54.840 0.071 0.000 1.125 40 L CB -1.120 40.952 42.059 0.023 0.000 1.432 40 L HN 0.002 nan 8.230 nan 0.000 0.444 41 Y N 0.521 120.839 120.300 0.031 0.000 2.561 41 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 41 Y C 2.230 178.161 175.900 0.052 0.000 1.141 41 Y CA 1.057 59.177 58.100 0.034 0.000 1.303 41 Y CB 0.397 38.875 38.460 0.030 0.000 1.015 41 Y HN 0.528 nan 8.280 nan 0.000 0.547 42 E N 0.403 120.728 120.200 0.208 0.000 2.110 42 E HA -0.280 4.070 4.350 0.000 0.000 0.193 42 E C 2.092 178.743 176.600 0.086 0.000 0.988 42 E CA 1.253 57.758 56.400 0.175 0.000 0.804 42 E CB -0.071 29.703 29.700 0.124 0.000 0.745 42 E HN 0.645 nan 8.360 nan 0.000 0.458 43 E N 0.081 120.297 120.200 0.026 0.000 2.085 43 E HA -0.187 4.163 4.350 0.000 0.000 0.194 43 E C 2.094 178.674 176.600 -0.032 0.000 0.994 43 E CA 1.498 57.888 56.400 -0.016 0.000 0.801 43 E CB 0.119 29.794 29.700 -0.041 0.000 0.743 43 E HN 0.166 nan 8.360 nan 0.000 0.453 44 V N 1.330 121.197 119.914 -0.079 0.000 2.295 44 V HA -0.266 3.854 4.120 0.000 0.000 0.246 44 V C 2.524 178.610 176.094 -0.013 0.000 1.049 44 V CA 1.587 63.818 62.300 -0.115 0.000 1.024 44 V CB -0.461 31.158 31.823 -0.340 0.000 0.648 44 V HN 0.324 nan 8.190 nan 0.000 0.447 45 L N -0.279 120.979 121.223 0.057 0.000 2.093 45 L HA -0.167 4.173 4.340 0.000 0.000 0.208 45 L C 2.360 179.287 176.870 0.096 0.000 1.085 45 L CA 1.404 56.306 54.840 0.104 0.000 0.755 45 L CB -0.737 41.415 42.059 0.154 0.000 0.904 45 L HN 0.324 nan 8.230 nan 0.000 0.435 46 D N -0.484 119.968 120.400 0.086 0.000 2.123 46 D HA -0.160 4.480 4.640 0.000 0.000 0.196 46 D C 2.188 178.548 176.300 0.099 0.000 0.992 46 D CA 1.687 55.739 54.000 0.087 0.000 0.833 46 D CB -0.225 40.606 40.800 0.052 0.000 0.954 46 D HN 0.241 nan 8.370 nan 0.000 0.455 47 T N 1.620 116.208 114.554 0.056 0.000 2.746 47 T HA -0.091 4.259 4.350 0.000 0.000 0.267 47 T C 1.162 175.937 174.700 0.125 0.000 1.039 47 T CA 0.621 62.758 62.100 0.062 0.000 1.142 47 T CB -0.005 68.862 68.868 -0.002 0.000 0.866 47 T HN 0.149 nan 8.240 nan 0.000 0.444 51 G N 1.722 110.628 108.800 0.176 0.000 2.440 51 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 51 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 51 G C 1.388 176.273 174.900 -0.025 0.000 1.154 51 G CA 1.403 46.545 45.100 0.071 0.000 0.767 51 G HN 0.363 nan 8.290 nan 0.000 0.552 52 L N 0.108 121.327 121.223 -0.007 0.000 2.072 52 L HA 0.072 4.412 4.340 0.000 0.000 0.205 52 L C 2.801 179.643 176.870 -0.047 0.000 1.079 52 L CA 2.234 57.066 54.840 -0.014 0.000 0.752 52 L CB -0.562 41.504 42.059 0.012 0.000 0.906 52 L HN 0.293 nan 8.230 nan 0.000 0.436 53 Q N -0.080 119.667 119.800 -0.087 0.000 2.112 53 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 53 Q C 2.089 177.992 176.000 -0.163 0.000 0.987 53 Q CA 1.951 57.677 55.803 -0.128 0.000 0.858 53 Q CB -0.126 28.506 28.738 -0.177 0.000 0.905 53 Q HN 0.357 nan 8.270 nan 0.000 0.420 54 K N 0.239 120.488 120.400 -0.252 0.000 2.097 54 K HA -0.135 4.186 4.320 0.000 0.000 0.205 54 K C 2.040 178.614 176.600 -0.045 0.000 1.050 54 K CA 1.476 57.645 56.287 -0.196 0.000 0.938 54 K CB -0.121 32.219 32.500 -0.265 0.000 0.718 54 K HN 0.469 nan 8.250 nan 0.000 0.442 55 E N 0.577 120.759 120.200 -0.031 0.000 2.051 55 E HA -0.141 4.209 4.350 0.000 0.000 0.192 55 E C 2.131 178.796 176.600 0.108 0.000 0.991 55 E CA 1.042 57.472 56.400 0.050 0.000 0.799 55 E CB -0.053 29.662 29.700 0.024 0.000 0.748 55 E HN -0.030 nan 8.360 nan 0.000 0.449 56 V N 2.041 121.978 119.914 0.039 0.000 2.261 56 V HA -0.271 3.849 4.120 0.000 0.000 0.246 56 V C 1.775 177.887 176.094 0.030 0.000 1.047 56 V CA 2.111 64.427 62.300 0.027 0.000 1.015 56 V CB -0.479 31.343 31.823 -0.001 0.000 0.642 56 V HN 0.216 nan 8.190 nan 0.000 0.446 57 D N -0.490 119.921 120.400 0.018 0.000 2.104 57 D HA -0.215 4.425 4.640 0.000 0.000 0.194 57 D C 1.889 178.224 176.300 0.059 0.000 0.994 57 D CA 1.503 55.514 54.000 0.018 0.000 0.830 57 D CB -0.438 40.359 40.800 -0.005 0.000 0.959 57 D HN 0.452 nan 8.370 nan 0.000 0.452 58 F N 1.593 121.515 119.950 -0.047 0.000 2.126 58 F HA -0.204 4.323 4.527 0.000 0.000 0.299 58 F C 2.193 177.978 175.800 -0.025 0.000 1.096 58 F CA 1.734 59.714 58.000 -0.033 0.000 1.255 58 F CB -0.261 38.719 39.000 -0.033 0.000 0.997 58 F HN -0.049 nan 8.300 nan 0.000 0.479 59 A N -0.487 122.312 122.820 -0.034 0.000 1.929 59 A HA -0.045 4.275 4.320 0.000 0.000 0.216 59 A C 2.296 179.805 177.584 -0.124 0.000 1.176 59 A CA 1.563 53.527 52.037 -0.122 0.000 0.628 59 A CB -1.267 17.735 19.000 0.003 0.000 0.816 59 A HN 0.263 nan 8.150 nan 0.000 0.444 60 V N -0.023 119.848 119.914 -0.071 0.000 2.343 60 V HA -0.255 3.865 4.120 0.000 0.000 0.247 60 V C 2.493 178.536 176.094 -0.085 0.000 1.051 60 V CA 2.414 64.677 62.300 -0.061 0.000 1.036 60 V CB -0.623 31.180 31.823 -0.034 0.000 0.654 60 V HN 0.524 nan 8.190 nan 0.000 0.451 61 K N -0.136 120.202 120.400 -0.103 0.000 2.063 61 K HA -0.092 4.228 4.320 0.000 0.000 0.208 61 K C 1.766 178.279 176.600 -0.146 0.000 1.048 61 K CA 1.423 57.644 56.287 -0.110 0.000 0.928 61 K CB -0.270 32.169 32.500 -0.102 0.000 0.713 61 K HN 0.362 nan 8.250 nan 0.000 0.442 62 L N -0.489 120.595 121.223 -0.231 0.000 2.599 62 L HA 0.110 4.450 4.340 0.000 0.000 0.230 62 L C 0.957 177.740 176.870 -0.145 0.000 1.141 62 L CA 0.326 55.030 54.840 -0.226 0.000 0.877 62 L CB -0.219 41.622 42.059 -0.364 0.000 1.009 62 L HN 0.472 nan 8.230 nan 0.000 0.447 63 G N 0.305 109.036 108.800 -0.114 0.000 2.203 63 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 63 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 63 G C 0.851 175.708 174.900 -0.071 0.000 1.012 63 G CA 0.504 45.558 45.100 -0.077 0.000 0.749 63 G HN 0.389 nan 8.290 nan 0.000 0.512 64 L N -1.474 119.695 121.223 -0.090 0.000 2.240 64 L HA 0.208 4.548 4.340 0.000 0.000 0.211 64 L C 1.013 177.857 176.870 -0.044 0.000 1.106 64 L CA 0.795 55.594 54.840 -0.068 0.000 0.793 64 L CB 0.042 42.051 42.059 -0.083 0.000 0.927 64 L HN 0.208 nan 8.230 nan 0.000 0.446 65 V N -1.103 118.784 119.914 -0.045 0.000 2.789 65 V HA 0.244 4.364 4.120 0.000 0.000 0.311 65 V C -0.990 175.087 176.094 -0.028 0.000 1.073 65 V CA -1.053 61.230 62.300 -0.028 0.000 0.921 65 V CB 2.324 34.136 31.823 -0.017 0.000 1.009 65 V HN -0.081 nan 8.190 nan 0.000 0.426 66 D N 1.569 121.957 120.400 -0.020 0.000 2.399 66 D HA 0.196 4.836 4.640 0.000 0.000 0.241 66 D C 1.151 177.441 176.300 -0.016 0.000 1.133 66 D CA -0.012 53.977 54.000 -0.018 0.000 0.890 66 D CB 0.816 41.608 40.800 -0.013 0.000 1.201 66 D HN 0.412 nan 8.370 nan 0.000 0.432 67 R N 1.329 121.820 120.500 -0.016 0.000 2.105 67 R HA -0.208 4.132 4.340 0.000 0.000 0.239 67 R C 1.283 177.578 176.300 -0.009 0.000 1.135 67 R CA 1.398 57.490 56.100 -0.013 0.000 0.967 67 R CB 0.148 30.440 30.300 -0.013 0.000 0.861 67 R HN 0.400 nan 8.270 nan 0.000 0.442 68 E N 0.428 120.623 120.200 -0.007 0.000 2.158 68 E HA -0.111 4.239 4.350 0.000 0.000 0.191 68 E C 1.319 177.917 176.600 -0.003 0.000 0.982 68 E CA 1.249 57.647 56.400 -0.004 0.000 0.823 68 E CB -0.022 29.676 29.700 -0.004 0.000 0.766 68 E HN 0.246 nan 8.360 nan 0.000 0.468 69 D N -0.587 119.811 120.400 -0.004 0.000 2.097 69 D HA -0.109 4.531 4.640 0.000 0.000 0.195 69 D C 1.840 178.140 176.300 -0.001 0.000 0.989 69 D CA 1.493 55.492 54.000 -0.002 0.000 0.827 69 D CB -0.729 40.069 40.800 -0.004 0.000 0.966 69 D HN 0.356 nan 8.370 nan 0.000 0.456 70 G N 0.949 109.747 108.800 -0.003 0.000 2.440 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 70 G C 1.618 176.517 174.900 -0.001 0.000 1.154 70 G CA 0.707 45.806 45.100 -0.002 0.000 0.767 70 G HN 0.263 nan 8.290 nan 0.000 0.552 71 K N -0.275 120.124 120.400 -0.001 0.000 2.097 71 K HA -0.060 4.260 4.320 0.000 0.000 0.206 71 K C 2.721 179.324 176.600 0.004 0.000 1.049 71 K CA 1.007 57.295 56.287 0.001 0.000 0.933 71 K CB -0.082 32.419 32.500 0.000 0.000 0.717 71 K HN 0.193 nan 8.250 nan 0.000 0.442 72 Q N 0.725 120.527 119.800 0.003 0.000 2.079 72 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 72 Q C 1.415 177.420 176.000 0.007 0.000 0.974 72 Q CA 0.797 56.602 55.803 0.005 0.000 0.840 72 Q CB -0.252 28.488 28.738 0.004 0.000 0.898 72 Q HN 0.301 nan 8.270 nan 0.000 0.430 76 R N 0.986 121.493 120.500 0.012 0.000 2.091 76 R HA -0.106 4.234 4.340 0.000 0.000 0.238 76 R C 1.843 178.150 176.300 0.012 0.000 1.136 76 R CA 1.883 57.989 56.100 0.011 0.000 0.959 76 R CB -0.244 30.063 30.300 0.011 0.000 0.856 76 R HN 0.394 nan 8.270 nan 0.000 0.437 77 L N -0.233 121.000 121.223 0.016 0.000 2.095 77 L HA -0.066 4.274 4.340 0.000 0.000 0.204 77 L C 2.260 179.141 176.870 0.018 0.000 1.080 77 L CA 1.068 55.919 54.840 0.019 0.000 0.759 77 L CB -0.320 41.756 42.059 0.028 0.000 0.914 77 L HN 0.149 nan 8.230 nan 0.000 0.439 78 E N 0.281 120.495 120.200 0.023 0.000 2.110 78 E HA -0.271 4.079 4.350 0.000 0.000 0.193 78 E C 2.011 178.623 176.600 0.019 0.000 0.988 78 E CA 1.155 57.573 56.400 0.030 0.000 0.804 78 E CB 0.085 29.806 29.700 0.034 0.000 0.745 78 E HN 0.200 nan 8.360 nan 0.000 0.458 79 K N 1.322 121.729 120.400 0.012 0.000 2.026 79 K HA -0.212 4.108 4.320 0.000 0.000 0.208 79 K C 1.873 178.467 176.600 -0.010 0.000 1.048 79 K CA 1.583 57.872 56.287 0.004 0.000 0.929 79 K CB -0.040 32.462 32.500 0.004 0.000 0.713 79 K HN -0.110 nan 8.250 nan 0.000 0.439 80 E N 0.245 120.437 120.200 -0.013 0.000 2.107 80 E HA -0.017 4.334 4.350 0.000 0.000 0.191 80 E C 1.829 178.394 176.600 -0.059 0.000 0.982 80 E CA 0.773 57.155 56.400 -0.030 0.000 0.809 80 E CB -0.156 29.532 29.700 -0.020 0.000 0.756 80 E HN 0.349 nan 8.360 nan 0.000 0.459 81 L N -0.092 121.102 121.223 -0.050 0.000 2.201 81 L HA -0.142 4.198 4.340 0.000 0.000 0.212 81 L C 1.944 178.699 176.870 -0.192 0.000 1.105 81 L CA 0.937 55.718 54.840 -0.098 0.000 0.775 81 L CB -0.108 41.947 42.059 -0.006 0.000 0.913 81 L HN 0.146 nan 8.230 nan 0.000 0.440 82 S N -0.067 115.588 115.700 -0.075 0.000 2.368 82 S HA -0.176 4.294 4.470 0.000 0.000 0.224 82 S C 1.713 176.267 174.600 -0.078 0.000 1.029 82 S CA 1.163 59.344 58.200 -0.031 0.000 0.988 82 S CB -0.066 63.144 63.200 0.017 0.000 0.838 82 S HN 0.418 nan 8.310 nan 0.000 0.462 83 K N 0.628 120.976 120.400 -0.086 0.000 2.442 83 K HA 0.027 4.347 4.320 0.000 0.000 0.198 83 K C 1.655 178.185 176.600 -0.117 0.000 1.042 83 K CA 0.439 56.681 56.287 -0.075 0.000 0.958 83 K CB -0.149 32.316 32.500 -0.058 0.000 0.766 83 K HN 0.165 nan 8.250 nan 0.000 0.474 84 L N 0.976 122.059 121.223 -0.235 0.000 2.209 84 L HA -0.056 4.284 4.340 0.000 0.000 0.207 84 L C 0.466 177.204 176.870 -0.220 0.000 1.094 84 L CA 1.357 56.033 54.840 -0.272 0.000 0.790 84 L CB -0.095 41.748 42.059 -0.359 0.000 0.932 84 L HN 0.230 nan 8.230 nan 0.000 0.447 85 H N -1.612 117.462 119.070 0.007 0.000 3.172 85 H HA 0.462 5.018 4.556 0.000 0.000 0.322 85 H C -0.668 174.664 175.328 0.008 0.000 1.003 85 H CA -0.954 55.099 56.048 0.009 0.000 1.466 85 H CB 1.029 30.800 29.762 0.016 0.000 1.673 85 H HN -0.033 nan 8.280 nan 0.000 0.512 86 E N 0.841 121.118 120.200 0.128 0.000 4.986 86 E HA -0.235 4.115 4.350 0.000 0.000 0.189 86 E C 0.211 176.864 176.600 0.089 0.000 1.463 86 E CA 0.889 57.335 56.400 0.077 0.000 2.419 86 E CB -1.016 28.703 29.700 0.031 0.000 2.049 86 E HN 0.834 nan 8.360 nan 0.000 0.476 87 A N 0.000 122.853 122.820 0.055 0.000 2.254 87 A HA 0.000 4.320 4.320 0.000 0.000 0.244 87 A CA 0.000 52.065 52.037 0.047 0.000 0.836 87 A CB 0.000 19.014 19.000 0.024 0.000 0.831 87 A HN 0.000 nan 8.150 nan 0.000 0.486