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 2gta_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDKTXKDIQA EVDRYIGQFK EGYFSPLAXX ARLTEELGEL AREVNHRYGE DATA SEQUENCE XXXXXXXXXK SXEEEIGDVL FVLVCLANSL DISLEEAHDR VXHKFNTXXX DATA SEQUENCE XXXXRKEEGK LEH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 D N 2.820 123.222 120.400 0.004 0.000 2.280 3 D HA 0.473 5.113 4.640 0.000 0.000 0.236 3 D C -0.638 175.663 176.300 0.003 0.000 1.082 3 D CA -0.344 53.657 54.000 0.002 0.000 0.834 3 D CB 1.509 42.309 40.800 -0.000 0.000 1.100 3 D HN 0.253 nan 8.370 nan 0.000 0.486 4 K N 1.958 122.360 120.400 0.004 0.000 2.511 4 K HA 0.221 4.541 4.320 0.000 0.000 0.280 4 K C 0.819 177.420 176.600 0.002 0.000 1.008 4 K CA 0.315 56.606 56.287 0.006 0.000 1.050 4 K CB 0.179 32.685 32.500 0.010 0.000 0.889 4 K HN 0.608 nan 8.250 nan 0.000 0.484 8 D N 1.280 121.693 120.400 0.022 0.000 2.213 8 D HA 0.106 4.746 4.640 0.000 0.000 0.205 8 D C 1.688 178.013 176.300 0.040 0.000 0.961 8 D CA 1.129 55.147 54.000 0.030 0.000 0.853 8 D CB -0.305 40.510 40.800 0.025 0.000 0.967 8 D HN 0.267 nan 8.370 nan 0.000 0.496 9 I N 0.262 120.854 120.570 0.036 0.000 2.361 9 I HA -0.247 3.924 4.170 0.000 0.000 0.251 9 I C 2.814 178.968 176.117 0.061 0.000 1.133 9 I CA 1.041 62.369 61.300 0.048 0.000 1.413 9 I CB -0.124 37.898 38.000 0.037 0.000 1.073 9 I HN 0.310 nan 8.210 nan 0.000 0.424 10 Q N 0.635 120.463 119.800 0.046 0.000 2.016 10 Q HA -0.168 4.173 4.340 0.000 0.000 0.200 10 Q C 2.550 178.597 176.000 0.079 0.000 0.978 10 Q CA 1.676 57.508 55.803 0.049 0.000 0.833 10 Q CB -0.318 28.435 28.738 0.024 0.000 0.895 10 Q HN 0.553 nan 8.270 nan 0.000 0.427 11 A N 1.540 124.401 122.820 0.068 0.000 1.892 11 A HA -0.291 4.029 4.320 0.000 0.000 0.218 11 A C 1.965 179.609 177.584 0.100 0.000 1.188 11 A CA 1.868 53.952 52.037 0.077 0.000 0.631 11 A CB -0.659 18.375 19.000 0.057 0.000 0.822 11 A HN 0.449 nan 8.150 nan 0.000 0.447 12 E N -0.447 119.811 120.200 0.097 0.000 2.023 12 E HA -0.164 4.186 4.350 0.000 0.000 0.196 12 E C 1.897 178.602 176.600 0.175 0.000 1.003 12 E CA 1.715 58.184 56.400 0.115 0.000 0.809 12 E CB -0.198 29.558 29.700 0.093 0.000 0.755 12 E HN 0.302 nan 8.360 nan 0.000 0.449 13 V N 1.287 121.315 119.914 0.191 0.000 2.469 13 V HA -0.254 3.866 4.120 0.000 0.000 0.251 13 V C 2.004 178.282 176.094 0.308 0.000 1.064 13 V CA 2.157 64.625 62.300 0.281 0.000 1.066 13 V CB -0.586 31.369 31.823 0.221 0.000 0.667 13 V HN 0.378 nan 8.190 nan 0.000 0.461 14 D N -0.222 120.320 120.400 0.237 0.000 2.183 14 D HA -0.158 4.482 4.640 0.000 0.000 0.203 14 D C 2.204 178.588 176.300 0.140 0.000 0.969 14 D CA 0.763 54.897 54.000 0.224 0.000 0.842 14 D CB -0.034 40.892 40.800 0.210 0.000 0.957 14 D HN 0.240 nan 8.370 nan 0.000 0.484 15 R N -0.625 119.965 120.500 0.150 0.000 2.073 15 R HA -0.191 4.149 4.340 0.000 0.000 0.234 15 R C 2.117 178.502 176.300 0.143 0.000 1.134 15 R CA 1.650 57.820 56.100 0.117 0.000 0.952 15 R CB -1.355 29.014 30.300 0.115 0.000 0.850 15 R HN 0.343 nan 8.270 nan 0.000 0.433 16 Y N 0.584 120.949 120.300 0.108 0.000 2.049 16 Y HA -0.222 4.329 4.550 0.000 0.000 0.277 16 Y C 1.896 177.918 175.900 0.204 0.000 1.143 16 Y CA 2.120 60.318 58.100 0.163 0.000 1.115 16 Y CB -0.369 38.210 38.460 0.198 0.000 0.975 16 Y HN 0.029 nan 8.280 nan 0.000 0.487 17 I N 0.642 121.227 120.570 0.025 0.000 2.208 17 I HA -0.258 3.912 4.170 0.000 0.000 0.245 17 I C 2.628 178.614 176.117 -0.218 0.000 1.097 17 I CA 1.754 62.898 61.300 -0.259 0.000 1.363 17 I CB -2.101 35.618 38.000 -0.468 0.000 1.051 17 I HN 0.494 nan 8.210 nan 0.000 0.413 18 G N -0.052 108.658 108.800 -0.151 0.000 2.498 18 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 18 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 18 G C 1.514 176.374 174.900 -0.067 0.000 1.119 18 G CA 0.057 45.090 45.100 -0.111 0.000 0.766 18 G HN 0.455 nan 8.290 nan 0.000 0.552 19 Q N -0.772 118.994 119.800 -0.058 0.000 2.311 19 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 19 Q C 1.372 177.239 176.000 -0.222 0.000 0.954 19 Q CA 0.455 56.168 55.803 -0.150 0.000 0.885 19 Q CB -0.028 28.568 28.738 -0.238 0.000 0.963 19 Q HN 0.607 nan 8.270 nan 0.000 0.471 20 F N 0.772 120.568 119.950 -0.256 0.000 2.797 20 F HA 0.113 4.640 4.527 0.000 0.000 0.302 20 F C 0.538 176.237 175.800 -0.168 0.000 1.130 20 F CA 0.207 58.078 58.000 -0.215 0.000 1.387 20 F CB 0.090 38.933 39.000 -0.261 0.000 1.107 20 F HN -0.106 nan 8.300 nan 0.000 0.577 21 K N 0.382 120.778 120.400 -0.006 0.000 2.975 21 K HA -0.284 4.036 4.320 0.000 0.000 0.257 21 K C 0.362 176.941 176.600 -0.035 0.000 1.005 21 K CA 1.157 57.423 56.287 -0.036 0.000 0.738 21 K CB -1.703 30.773 32.500 -0.039 0.000 1.236 21 K HN 0.512 nan 8.250 nan 0.000 0.483 22 E N -0.268 119.897 120.200 -0.058 0.000 2.562 22 E HA 0.159 4.509 4.350 0.000 0.000 0.214 22 E C 0.920 177.441 176.600 -0.131 0.000 0.979 22 E CA 0.054 56.403 56.400 -0.084 0.000 1.002 22 E CB 0.928 30.569 29.700 -0.097 0.000 1.048 22 E HN 0.498 nan 8.360 nan 0.000 0.488 23 G N 1.144 109.839 108.800 -0.174 0.000 2.796 23 G HA2 -0.301 3.659 3.960 0.000 0.000 0.226 23 G HA3 -0.301 3.659 3.960 0.000 0.000 0.226 23 G C -0.703 174.023 174.900 -0.290 0.000 1.381 23 G CA -0.592 44.401 45.100 -0.178 0.000 0.867 23 G HN 0.164 nan 8.290 nan 0.000 0.552 24 Y N -1.066 119.171 120.300 -0.106 0.000 2.374 24 Y HA 0.644 5.194 4.550 0.000 0.000 0.322 24 Y C 1.186 177.030 175.900 -0.093 0.000 1.275 24 Y CA -0.427 57.588 58.100 -0.143 0.000 1.307 24 Y CB 0.542 38.968 38.460 -0.057 0.000 1.282 24 Y HN 0.466 nan 8.280 nan 0.000 0.509 25 F N 0.451 120.494 119.950 0.155 0.000 2.545 25 F HA 0.066 4.593 4.527 0.000 0.000 0.348 25 F C 0.962 176.801 175.800 0.065 0.000 1.163 25 F CA -0.431 57.613 58.000 0.074 0.000 1.331 25 F CB 0.191 39.223 39.000 0.053 0.000 1.138 25 F HN 0.423 nan 8.300 nan 0.000 0.602 26 S N 2.080 117.934 115.700 0.255 0.000 2.579 26 S HA 0.194 4.664 4.470 0.000 0.000 0.275 26 S C -1.826 172.832 174.600 0.097 0.000 1.345 26 S CA -1.019 57.261 58.200 0.134 0.000 1.031 26 S CB 0.989 64.246 63.200 0.094 0.000 0.892 26 S HN 0.397 nan 8.310 nan 0.000 0.529 27 P HA -0.141 nan 4.420 nan 0.000 0.216 27 P C 1.488 178.793 177.300 0.008 0.000 1.157 27 P CA 1.212 64.326 63.100 0.022 0.000 0.880 27 P CB -0.044 31.661 31.700 0.007 0.000 0.791 28 L N -1.916 119.311 121.223 0.006 0.000 2.083 28 L HA -0.108 4.233 4.340 0.000 0.000 0.209 28 L C 1.542 178.394 176.870 -0.030 0.000 1.083 28 L CA 0.524 55.358 54.840 -0.009 0.000 0.752 28 L CB -0.995 41.061 42.059 -0.005 0.000 0.899 28 L HN -0.031 nan 8.230 nan 0.000 0.433 33 R N 0.416 120.836 120.500 -0.132 0.000 2.083 33 R HA -0.039 4.301 4.340 0.000 0.000 0.237 33 R C 1.988 178.268 176.300 -0.035 0.000 1.137 33 R CA 1.721 57.755 56.100 -0.109 0.000 0.951 33 R CB -0.655 29.559 30.300 -0.143 0.000 0.851 33 R HN 0.596 nan 8.270 nan 0.000 0.434 34 L N 0.066 121.273 121.223 -0.028 0.000 1.994 34 L HA -0.191 4.150 4.340 0.000 0.000 0.208 34 L C 2.417 179.285 176.870 -0.004 0.000 1.071 34 L CA 1.693 56.530 54.840 -0.005 0.000 0.745 34 L CB -0.677 41.377 42.059 -0.008 0.000 0.892 34 L HN 0.232 nan 8.230 nan 0.000 0.431 35 T N -1.078 113.467 114.554 -0.014 0.000 2.737 35 T HA -0.273 4.077 4.350 0.000 0.000 0.269 35 T C 1.649 176.346 174.700 -0.006 0.000 1.040 35 T CA 1.610 63.705 62.100 -0.009 0.000 1.142 35 T CB -0.167 68.693 68.868 -0.015 0.000 0.861 35 T HN 0.373 nan 8.240 nan 0.000 0.456 36 E N 0.725 120.917 120.200 -0.013 0.000 2.005 36 E HA -0.188 4.162 4.350 0.000 0.000 0.198 36 E C 2.280 178.884 176.600 0.006 0.000 1.010 36 E CA 1.146 57.541 56.400 -0.008 0.000 0.825 36 E CB 0.036 29.724 29.700 -0.020 0.000 0.769 36 E HN 0.330 nan 8.360 nan 0.000 0.456 37 E N 0.491 120.701 120.200 0.016 0.000 2.153 37 E HA -0.192 4.158 4.350 0.000 0.000 0.194 37 E C 2.205 178.820 176.600 0.026 0.000 0.988 37 E CA 0.541 56.958 56.400 0.028 0.000 0.811 37 E CB -0.272 29.458 29.700 0.051 0.000 0.746 37 E HN 0.321 nan 8.360 nan 0.000 0.466 38 L N 0.265 121.501 121.223 0.021 0.000 2.275 38 L HA -0.009 4.331 4.340 0.000 0.000 0.215 38 L C 2.050 178.932 176.870 0.020 0.000 1.119 38 L CA 1.479 56.332 54.840 0.022 0.000 0.790 38 L CB -0.189 41.881 42.059 0.017 0.000 0.919 38 L HN 0.098 nan 8.230 nan 0.000 0.443 39 G N -1.380 107.430 108.800 0.016 0.000 2.453 39 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 39 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 39 G C 1.394 176.306 174.900 0.019 0.000 1.147 39 G CA 0.383 45.493 45.100 0.016 0.000 0.802 39 G HN 0.431 nan 8.290 nan 0.000 0.535 40 E N -0.434 119.776 120.200 0.017 0.000 2.112 40 E HA -0.015 4.335 4.350 0.000 0.000 0.190 40 E C 2.313 178.923 176.600 0.017 0.000 0.979 40 E CA 0.366 56.775 56.400 0.014 0.000 0.814 40 E CB -0.047 29.659 29.700 0.010 0.000 0.762 40 E HN 0.339 nan 8.360 nan 0.000 0.460 41 L N 0.818 122.055 121.223 0.023 0.000 2.093 41 L HA 0.001 4.341 4.340 0.000 0.000 0.208 41 L C 2.123 179.018 176.870 0.041 0.000 1.085 41 L CA 1.895 56.753 54.840 0.031 0.000 0.755 41 L CB -0.576 41.503 42.059 0.033 0.000 0.904 41 L HN -0.008 nan 8.230 nan 0.000 0.435 42 A N -0.458 122.385 122.820 0.038 0.000 2.070 42 A HA -0.193 4.128 4.320 0.000 0.000 0.220 42 A C 2.516 180.131 177.584 0.053 0.000 1.159 42 A CA 1.581 53.645 52.037 0.044 0.000 0.656 42 A CB -0.598 18.422 19.000 0.034 0.000 0.800 42 A HN 0.534 nan 8.150 nan 0.000 0.453 43 R N -0.693 119.835 120.500 0.045 0.000 2.057 43 R HA -0.072 4.268 4.340 0.000 0.000 0.229 43 R C 2.036 178.382 176.300 0.076 0.000 1.136 43 R CA 1.166 57.298 56.100 0.054 0.000 0.952 43 R CB -0.197 30.125 30.300 0.038 0.000 0.848 43 R HN 0.410 nan 8.270 nan 0.000 0.430 44 E N 0.304 120.530 120.200 0.043 0.000 2.118 44 E HA -0.167 4.183 4.350 0.000 0.000 0.195 44 E C 1.877 178.533 176.600 0.093 0.000 0.992 44 E CA 1.075 57.487 56.400 0.021 0.000 0.804 44 E CB -0.199 29.484 29.700 -0.029 0.000 0.741 44 E HN 0.183 nan 8.360 nan 0.000 0.458 45 V N 1.539 121.529 119.914 0.126 0.000 2.515 45 V HA -0.204 3.917 4.120 0.000 0.000 0.250 45 V C 1.962 178.182 176.094 0.211 0.000 1.058 45 V CA 2.025 64.456 62.300 0.219 0.000 1.064 45 V CB -0.309 31.617 31.823 0.172 0.000 0.675 45 V HN 0.162 nan 8.190 nan 0.000 0.461 46 N N -0.744 118.041 118.700 0.140 0.000 2.354 46 N HA -0.146 4.594 4.740 0.000 0.000 0.179 46 N C 1.872 177.435 175.510 0.089 0.000 1.021 46 N CA 1.344 54.459 53.050 0.107 0.000 0.887 46 N CB -0.381 38.151 38.487 0.075 0.000 0.974 46 N HN 0.708 nan 8.380 nan 0.000 0.437 47 H N 0.592 119.657 119.070 -0.009 0.000 2.299 47 H HA 0.104 4.660 4.556 0.000 0.000 0.302 47 H C 1.236 176.494 175.328 -0.116 0.000 1.078 47 H CA 1.525 57.544 56.048 -0.048 0.000 1.323 47 H CB 0.206 29.941 29.762 -0.044 0.000 1.381 47 H HN 0.148 nan 8.280 nan 0.000 0.498 48 R N -1.029 119.500 120.500 0.048 0.000 2.297 48 R HA -0.002 4.338 4.340 0.000 0.000 0.197 48 R C 0.253 176.103 176.300 -0.750 0.000 0.943 48 R CA 0.450 56.339 56.100 -0.352 0.000 1.038 48 R CB 0.421 30.399 30.300 -0.537 0.000 0.957 48 R HN 0.334 nan 8.270 nan 0.000 0.484 49 Y N -2.377 117.953 120.300 0.050 0.000 2.809 49 Y HA 0.344 4.894 4.550 0.000 0.000 0.251 49 Y C 0.963 176.871 175.900 0.014 0.000 1.136 49 Y CA -0.614 57.502 58.100 0.026 0.000 1.185 49 Y CB 1.488 39.962 38.460 0.024 0.000 1.260 49 Y HN -0.025 nan 8.280 nan 0.000 0.576 50 G N -0.706 108.142 108.800 0.080 0.000 4.658 50 G HA2 0.555 4.515 3.960 0.000 0.000 0.279 50 G HA3 0.555 4.515 3.960 0.000 0.000 0.279 50 G C -0.125 174.775 174.900 0.000 0.000 0.997 50 G CA 0.683 45.813 45.100 0.050 0.000 0.765 50 G HN 0.262 nan 8.290 nan 0.000 0.442 65 E N 1.220 121.418 120.200 -0.003 0.000 2.112 65 E HA -0.104 4.246 4.350 0.000 0.000 0.190 65 E C 1.282 177.880 176.600 -0.003 0.000 0.979 65 E CA 0.815 57.209 56.400 -0.011 0.000 0.814 65 E CB -0.092 29.594 29.700 -0.023 0.000 0.762 65 E HN 0.134 nan 8.360 nan 0.000 0.460 66 E N 0.762 120.963 120.200 0.000 0.000 2.268 66 E HA -0.096 4.254 4.350 0.000 0.000 0.195 66 E C 2.093 178.707 176.600 0.024 0.000 0.995 66 E CA 0.528 56.933 56.400 0.009 0.000 0.836 66 E CB 0.043 29.747 29.700 0.007 0.000 0.763 66 E HN 0.407 nan 8.360 nan 0.000 0.491 67 I N 0.276 120.862 120.570 0.026 0.000 2.339 67 I HA -0.047 4.123 4.170 0.000 0.000 0.245 67 I C 2.399 178.541 176.117 0.041 0.000 1.096 67 I CA 1.025 62.345 61.300 0.033 0.000 1.408 67 I CB -1.430 36.588 38.000 0.030 0.000 1.092 67 I HN 0.046 nan 8.210 nan 0.000 0.423 68 G N 0.786 109.606 108.800 0.034 0.000 2.442 68 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 68 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 68 G C 1.229 176.176 174.900 0.079 0.000 1.141 68 G CA 0.864 45.991 45.100 0.045 0.000 0.763 68 G HN 0.294 nan 8.290 nan 0.000 0.554 69 D N -0.027 120.408 120.400 0.058 0.000 2.123 69 D HA -0.090 4.550 4.640 0.000 0.000 0.196 69 D C 2.711 179.099 176.300 0.147 0.000 0.992 69 D CA 0.753 54.807 54.000 0.089 0.000 0.833 69 D CB -0.202 40.625 40.800 0.045 0.000 0.954 69 D HN 0.226 nan 8.370 nan 0.000 0.455 70 V N 1.065 121.037 119.914 0.097 0.000 2.379 70 V HA -0.140 3.980 4.120 0.000 0.000 0.245 70 V C 2.355 178.502 176.094 0.090 0.000 1.044 70 V CA 0.852 63.202 62.300 0.084 0.000 1.036 70 V CB -0.438 31.417 31.823 0.054 0.000 0.664 70 V HN 0.299 nan 8.190 nan 0.000 0.453 71 L N -0.079 121.199 121.223 0.092 0.000 2.079 71 L HA -0.215 4.125 4.340 0.000 0.000 0.210 71 L C 2.291 179.226 176.870 0.109 0.000 1.081 71 L CA 2.352 57.240 54.840 0.081 0.000 0.752 71 L CB -0.886 41.217 42.059 0.073 0.000 0.896 71 L HN 0.422 nan 8.230 nan 0.000 0.433 72 F N 0.255 120.214 119.950 0.015 0.000 2.051 72 F HA -0.238 4.289 4.527 0.000 0.000 0.296 72 F C 2.324 178.154 175.800 0.050 0.000 1.122 72 F CA 2.361 60.374 58.000 0.023 0.000 1.201 72 F CB -0.345 38.658 39.000 0.006 0.000 0.978 72 F HN -0.104 nan 8.300 nan 0.000 0.472 73 V N 0.667 120.564 119.914 -0.029 0.000 2.332 73 V HA -0.309 3.811 4.120 0.000 0.000 0.248 73 V C 2.308 178.327 176.094 -0.126 0.000 1.055 73 V CA 1.805 64.038 62.300 -0.112 0.000 1.038 73 V CB -0.895 30.954 31.823 0.044 0.000 0.651 73 V HN 0.439 nan 8.190 nan 0.000 0.450 74 L N -0.252 120.934 121.223 -0.061 0.000 2.131 74 L HA -0.091 4.249 4.340 0.000 0.000 0.210 74 L C 2.271 179.087 176.870 -0.089 0.000 1.092 74 L CA 1.692 56.500 54.840 -0.053 0.000 0.759 74 L CB -0.397 41.655 42.059 -0.011 0.000 0.903 74 L HN 0.145 nan 8.230 nan 0.000 0.435 75 V N -1.987 117.857 119.914 -0.116 0.000 2.407 75 V HA -0.274 3.847 4.120 0.000 0.000 0.245 75 V C 2.565 178.541 176.094 -0.196 0.000 1.041 75 V CA 1.522 63.750 62.300 -0.120 0.000 1.040 75 V CB -0.501 31.277 31.823 -0.076 0.000 0.671 75 V HN 0.549 nan 8.190 nan 0.000 0.455 76 C N -0.123 118.999 119.300 -0.297 0.000 2.413 76 C HA -0.170 4.290 4.460 0.000 0.000 0.277 76 C C 2.698 177.478 174.990 -0.351 0.000 1.228 76 C CA 1.408 60.252 59.018 -0.291 0.000 1.731 76 C CB -1.052 26.530 27.740 -0.263 0.000 2.042 76 C HN 0.627 nan 8.230 nan 0.000 0.468 77 L N 1.860 122.956 121.223 -0.212 0.000 2.083 77 L HA -0.033 4.307 4.340 0.000 0.000 0.209 77 L C 2.465 179.215 176.870 -0.201 0.000 1.083 77 L CA 2.356 57.093 54.840 -0.171 0.000 0.752 77 L CB -1.022 40.981 42.059 -0.093 0.000 0.899 77 L HN 0.276 nan 8.230 nan 0.000 0.433 78 A N -0.171 122.540 122.820 -0.182 0.000 1.858 78 A HA -0.241 4.079 4.320 0.000 0.000 0.216 78 A C 2.118 179.580 177.584 -0.202 0.000 1.190 78 A CA 2.050 53.999 52.037 -0.147 0.000 0.617 78 A CB -0.993 17.947 19.000 -0.099 0.000 0.827 78 A HN 0.692 nan 8.150 nan 0.000 0.443 79 N N 0.369 118.892 118.700 -0.296 0.000 2.166 79 N HA -0.154 4.586 4.740 0.000 0.000 0.186 79 N C 1.953 177.148 175.510 -0.525 0.000 1.019 79 N CA 1.388 54.228 53.050 -0.350 0.000 0.856 79 N CB -0.187 38.093 38.487 -0.345 0.000 0.993 79 N HN 0.640 nan 8.380 nan 0.000 0.426 80 S N 0.931 116.159 115.700 -0.787 0.000 2.419 80 S HA -0.073 4.397 4.470 0.000 0.000 0.235 80 S C 1.425 175.891 174.600 -0.224 0.000 1.019 80 S CA 0.847 58.693 58.200 -0.589 0.000 0.982 80 S CB -0.275 62.669 63.200 -0.427 0.000 0.789 80 S HN 0.280 nan 8.310 nan 0.000 0.490 81 L N 1.145 122.258 121.223 -0.183 0.000 2.910 81 L HA 0.317 4.657 4.340 0.000 0.000 0.252 81 L C 0.104 176.927 176.870 -0.078 0.000 1.195 81 L CA -0.029 54.753 54.840 -0.097 0.000 1.003 81 L CB -0.329 41.683 42.059 -0.078 0.000 1.328 81 L HN 0.169 nan 8.230 nan 0.000 0.540 82 D N 1.966 122.311 120.400 -0.092 0.000 2.697 82 D HA -0.223 4.417 4.640 0.000 0.000 0.235 82 D C -0.375 175.897 176.300 -0.048 0.000 1.167 82 D CA 0.816 54.782 54.000 -0.057 0.000 0.656 82 D CB -0.778 40.005 40.800 -0.028 0.000 1.025 82 D HN 0.294 nan 8.370 nan 0.000 0.419 83 I N 0.183 120.717 120.570 -0.060 0.000 2.441 83 I HA 0.195 4.365 4.170 0.000 0.000 0.295 83 I C 0.584 176.680 176.117 -0.034 0.000 0.994 83 I CA -1.005 60.269 61.300 -0.044 0.000 1.144 83 I CB 1.917 39.888 38.000 -0.048 0.000 1.314 83 I HN 0.057 nan 8.210 nan 0.000 0.445 84 S N 5.171 120.860 115.700 -0.018 0.000 2.448 84 S HA 0.176 4.646 4.470 0.000 0.000 0.279 84 S C 0.844 175.445 174.600 0.002 0.000 1.195 84 S CA -0.536 57.660 58.200 -0.007 0.000 1.051 84 S CB 0.537 63.738 63.200 0.002 0.000 0.948 84 S HN 0.554 nan 8.310 nan 0.000 0.493 85 L N 5.261 126.485 121.223 0.002 0.000 2.131 85 L HA -0.008 4.332 4.340 0.000 0.000 0.210 85 L C 2.411 179.311 176.870 0.049 0.000 1.092 85 L CA 1.958 56.808 54.840 0.016 0.000 0.759 85 L CB -0.672 41.390 42.059 0.005 0.000 0.903 85 L HN 0.925 nan 8.230 nan 0.000 0.435 86 E N -0.571 119.651 120.200 0.038 0.000 2.017 86 E HA -0.299 4.051 4.350 0.000 0.000 0.193 86 E C 2.105 178.764 176.600 0.098 0.000 0.997 86 E CA 1.480 57.916 56.400 0.060 0.000 0.804 86 E CB -0.197 29.522 29.700 0.032 0.000 0.757 86 E HN 0.575 nan 8.360 nan 0.000 0.448 87 E N -0.170 120.062 120.200 0.054 0.000 2.171 87 E HA -0.238 4.113 4.350 0.000 0.000 0.197 87 E C 1.827 178.445 176.600 0.031 0.000 0.997 87 E CA 1.055 57.476 56.400 0.036 0.000 0.810 87 E CB -0.124 29.582 29.700 0.011 0.000 0.738 87 E HN 0.338 nan 8.360 nan 0.000 0.467 88 A N 0.882 123.725 122.820 0.038 0.000 1.929 88 A HA -0.196 4.124 4.320 0.000 0.000 0.216 88 A C 2.145 179.756 177.584 0.045 0.000 1.176 88 A CA 1.485 53.536 52.037 0.024 0.000 0.628 88 A CB -0.798 18.215 19.000 0.021 0.000 0.816 88 A HN 0.515 nan 8.150 nan 0.000 0.444 89 H N 0.043 119.117 119.070 0.007 0.000 2.357 89 H HA -0.126 4.430 4.556 0.000 0.000 0.301 89 H C 1.296 176.644 175.328 0.033 0.000 1.082 89 H CA 1.852 57.915 56.048 0.025 0.000 1.342 89 H CB -0.121 29.659 29.762 0.029 0.000 1.389 89 H HN 0.389 nan 8.280 nan 0.000 0.511 90 D N 0.319 120.725 120.400 0.011 0.000 2.104 90 D HA -0.139 4.501 4.640 0.000 0.000 0.194 90 D C 2.478 178.740 176.300 -0.064 0.000 0.994 90 D CA 1.131 55.115 54.000 -0.026 0.000 0.830 90 D CB -0.235 40.594 40.800 0.047 0.000 0.959 90 D HN 0.222 nan 8.370 nan 0.000 0.452 91 R N 0.757 121.221 120.500 -0.060 0.000 2.122 91 R HA -0.107 4.233 4.340 0.000 0.000 0.236 91 R C 0.647 176.890 176.300 -0.094 0.000 1.129 91 R CA 0.973 57.028 56.100 -0.075 0.000 0.925 91 R CB -0.766 29.487 30.300 -0.077 0.000 0.850 91 R HN -0.008 nan 8.270 nan 0.000 0.431 95 K N 0.981 121.377 120.400 -0.007 0.000 2.002 95 K HA -0.056 4.264 4.320 0.000 0.000 0.209 95 K C 1.766 178.308 176.600 -0.098 0.000 1.048 95 K CA 1.908 58.132 56.287 -0.105 0.000 0.930 95 K CB -0.949 31.397 32.500 -0.257 0.000 0.714 95 K HN 0.323 nan 8.250 nan 0.000 0.438 96 F N 2.240 122.165 119.950 -0.041 0.000 2.202 96 F HA -0.187 4.340 4.527 0.000 0.000 0.301 96 F C 2.143 177.905 175.800 -0.063 0.000 1.082 96 F CA 0.582 58.555 58.000 -0.046 0.000 1.313 96 F CB -0.167 38.807 39.000 -0.044 0.000 1.024 96 F HN 0.148 nan 8.300 nan 0.000 0.495 97 N N -0.334 118.420 118.700 0.089 0.000 2.270 97 N HA -0.057 4.683 4.740 0.000 0.000 0.181 97 N C 0.954 176.437 175.510 -0.045 0.000 1.016 97 N CA 0.884 53.933 53.050 -0.002 0.000 0.870 97 N CB -0.491 37.959 38.487 -0.062 0.000 0.979 97 N HN 0.137 nan 8.380 nan 0.000 0.431 107 K N 0.612 121.033 120.400 0.035 0.000 2.487 107 K HA 0.144 4.464 4.320 0.000 0.000 0.192 107 K C 0.575 177.211 176.600 0.059 0.000 1.027 107 K CA 1.382 57.693 56.287 0.041 0.000 1.054 107 K CB -0.197 32.326 32.500 0.039 0.000 0.824 107 K HN 0.852 nan 8.250 nan 0.000 0.510 108 E N 0.987 121.225 120.200 0.064 0.000 2.001 108 E HA 0.216 4.566 4.350 0.000 0.000 0.279 108 E C -0.607 176.044 176.600 0.085 0.000 1.045 108 E CA -0.415 56.041 56.400 0.094 0.000 0.833 108 E CB 0.954 30.708 29.700 0.090 0.000 1.077 108 E HN 0.460 nan 8.360 nan 0.000 0.397 109 E N 3.086 123.334 120.200 0.079 0.000 2.359 109 E HA 0.111 4.461 4.350 0.000 0.000 0.187 109 E C 1.463 178.062 176.600 -0.002 0.000 1.081 109 E CA 0.122 56.533 56.400 0.018 0.000 0.929 109 E CB 0.215 29.890 29.700 -0.041 0.000 1.086 109 E HN 0.731 nan 8.360 nan 0.000 0.462 110 G N 1.673 110.543 108.800 0.117 0.000 2.568 110 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 110 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 110 G C 1.168 176.099 174.900 0.052 0.000 1.104 110 G CA 0.614 45.821 45.100 0.178 0.000 0.738 110 G HN 0.301 nan 8.290 nan 0.000 0.574 111 K N -0.320 120.091 120.400 0.019 0.000 2.442 111 K HA 0.058 4.378 4.320 0.000 0.000 0.198 111 K C 2.153 178.699 176.600 -0.089 0.000 1.044 111 K CA 0.464 56.780 56.287 0.049 0.000 0.948 111 K CB -0.133 32.433 32.500 0.110 0.000 0.762 111 K HN 0.476 nan 8.250 nan 0.000 0.472 112 L N -0.073 120.911 121.223 -0.399 0.000 2.395 112 L HA -0.033 4.308 4.340 0.000 0.000 0.218 112 L C 1.888 178.250 176.870 -0.847 0.000 1.130 112 L CA 1.230 55.380 54.840 -1.150 0.000 0.826 112 L CB 0.126 41.654 42.059 -0.887 0.000 0.941 112 L HN 0.202 nan 8.230 nan 0.000 0.451 113 E N -0.919 119.156 120.200 -0.208 0.000 2.870 113 E HA 0.047 4.397 4.350 0.000 0.000 0.185 113 E C 1.094 177.775 176.600 0.135 0.000 1.084 113 E CA 0.568 57.039 56.400 0.118 0.000 1.246 113 E CB -0.140 29.770 29.700 0.351 0.000 1.382 113 E HN 0.484 nan 8.360 nan 0.000 0.492 114 H N 0.000 119.135 119.070 0.109 0.000 2.539 114 H HA 0.000 4.556 4.556 0.000 0.000 0.296 114 H CA 0.000 56.074 56.048 0.044 0.000 1.023 114 H CB 0.000 29.796 29.762 0.057 0.000 1.292 114 H HN 0.000 nan 8.280 nan 0.000 0.496