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 1brk_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLAYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.050 176.094 -0.074 0.000 1.182 3 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 3 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 4 I N 4.050 124.570 120.570 -0.082 0.000 2.291 4 I HA 0.518 4.688 4.170 0.000 0.000 0.290 4 I C 0.236 176.348 176.117 -0.008 0.000 1.050 4 I CA -0.126 61.150 61.300 -0.040 0.000 1.245 4 I CB 1.155 39.123 38.000 -0.053 0.000 1.405 4 I HN 0.940 nan 8.210 nan 0.000 0.478 5 N N 3.030 121.722 118.700 -0.013 0.000 2.301 5 N HA 0.013 4.753 4.740 0.000 0.000 0.247 5 N C -0.115 175.366 175.510 -0.049 0.000 1.347 5 N CA -0.436 52.616 53.050 0.002 0.000 0.844 5 N CB 0.167 38.611 38.487 -0.071 0.000 1.332 5 N HN 0.496 nan 8.380 nan 0.000 0.494 6 T N -2.920 111.611 114.554 -0.038 0.000 2.928 6 T HA 0.448 4.798 4.350 0.000 0.000 0.284 6 T C 0.889 175.582 174.700 -0.013 0.000 1.008 6 T CA -0.596 61.474 62.100 -0.050 0.000 1.057 6 T CB 0.774 69.657 68.868 0.025 0.000 1.018 6 T HN -0.137 nan 8.240 nan 0.000 0.493 7 F N 0.964 120.946 119.950 0.053 0.000 2.091 7 F HA -0.098 4.430 4.527 0.001 0.000 0.299 7 F C 2.369 178.197 175.800 0.047 0.000 1.103 7 F CA 1.693 59.724 58.000 0.052 0.000 1.228 7 F CB -0.526 38.500 39.000 0.044 0.000 0.984 7 F HN 0.646 nan 8.300 nan 0.000 0.477 8 D N -0.444 120.093 120.400 0.229 0.000 2.097 8 D HA -0.108 4.533 4.640 0.000 0.000 0.197 8 D C 2.511 178.877 176.300 0.110 0.000 0.984 8 D CA 1.491 55.575 54.000 0.140 0.000 0.826 8 D CB -0.900 39.962 40.800 0.102 0.000 0.973 8 D HN 0.355 nan 8.370 nan 0.000 0.460 9 G N 1.235 110.093 108.800 0.097 0.000 2.514 9 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 9 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 9 G C 1.908 176.873 174.900 0.108 0.000 1.198 9 G CA 1.032 46.186 45.100 0.091 0.000 0.780 9 G HN 0.211 nan 8.290 nan 0.000 0.565 10 V N 1.662 121.624 119.914 0.081 0.000 2.295 10 V HA -0.113 4.007 4.120 0.000 0.000 0.246 10 V C 3.362 179.498 176.094 0.071 0.000 1.049 10 V CA 2.018 64.346 62.300 0.047 0.000 1.024 10 V CB -1.047 30.772 31.823 -0.007 0.000 0.648 10 V HN 0.510 nan 8.190 nan 0.000 0.447 11 A N 0.055 122.936 122.820 0.103 0.000 1.884 11 A HA -0.328 3.992 4.320 0.000 0.000 0.219 11 A C 2.029 179.660 177.584 0.080 0.000 1.197 11 A CA 2.429 54.532 52.037 0.110 0.000 0.637 11 A CB -0.776 18.301 19.000 0.129 0.000 0.827 11 A HN 0.542 nan 8.150 nan 0.000 0.450 12 D N -2.215 118.229 120.400 0.074 0.000 2.144 12 D HA -0.119 4.521 4.640 0.000 0.000 0.200 12 D C 1.689 177.993 176.300 0.006 0.000 0.978 12 D CA 1.364 55.380 54.000 0.026 0.000 0.833 12 D CB -0.378 40.442 40.800 0.034 0.000 0.961 12 D HN 0.598 nan 8.370 nan 0.000 0.470 13 Y N 1.191 121.468 120.300 -0.038 0.000 2.242 13 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 13 Y C 2.141 177.981 175.900 -0.099 0.000 1.137 13 Y CA 1.053 59.158 58.100 0.008 0.000 1.181 13 Y CB -0.322 38.177 38.460 0.065 0.000 0.989 13 Y HN -0.091 nan 8.280 nan 0.000 0.527 14 L N -0.167 121.117 121.223 0.102 0.000 1.994 14 L HA -0.288 4.052 4.340 0.000 0.000 0.208 14 L C 2.552 179.198 176.870 -0.373 0.000 1.071 14 L CA 1.800 56.595 54.840 -0.075 0.000 0.745 14 L CB -0.623 41.438 42.059 0.002 0.000 0.892 14 L HN 0.232 nan 8.230 nan 0.000 0.431 15 Q N -1.080 118.577 119.800 -0.238 0.000 2.226 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 15 Q C 2.020 177.738 176.000 -0.471 0.000 0.975 15 Q CA 1.834 57.479 55.803 -0.263 0.000 0.866 15 Q CB -0.062 28.633 28.738 -0.073 0.000 0.915 15 Q HN 0.548 nan 8.270 nan 0.000 0.440 16 T N -0.664 113.462 114.554 -0.713 0.000 2.837 16 T HA -0.041 4.310 4.350 0.000 0.000 0.248 16 T C 1.067 174.865 174.700 -1.504 0.000 1.033 16 T CA 0.794 62.258 62.100 -1.060 0.000 1.150 16 T CB -0.149 67.962 68.868 -1.261 0.000 0.865 16 T HN 0.223 nan 8.240 nan 0.000 0.425 17 Y N 0.572 120.297 120.300 -0.958 0.000 2.500 17 Y HA 0.231 4.781 4.550 0.001 0.000 0.270 17 Y C 0.645 176.114 175.900 -0.718 0.000 1.134 17 Y CA -0.690 56.904 58.100 -0.844 0.000 1.293 17 Y CB -0.909 37.024 38.460 -0.879 0.000 1.063 17 Y HN 0.471 nan 8.280 nan 0.000 0.534 18 H N 0.182 118.964 119.070 -0.481 0.000 2.756 18 H HA -0.197 4.360 4.556 0.000 0.000 0.315 18 H C -0.138 175.134 175.328 -0.094 0.000 1.210 18 H CA 0.664 56.285 56.048 -0.712 0.000 1.150 18 H CB -1.725 27.748 29.762 -0.482 0.000 1.463 18 H HN 0.439 nan 8.280 nan 0.000 0.427 19 K N -1.025 119.432 120.400 0.095 0.000 2.625 19 K HA 0.534 4.854 4.320 0.000 0.000 0.284 19 K C -1.276 175.450 176.600 0.211 0.000 0.984 19 K CA -1.102 55.320 56.287 0.224 0.000 0.865 19 K CB 1.395 34.022 32.500 0.212 0.000 1.468 19 K HN 0.030 nan 8.250 nan 0.000 0.407 20 L N 1.681 122.948 121.223 0.074 0.000 2.453 20 L HA 0.407 4.747 4.340 0.000 0.000 0.261 20 L C -1.951 174.836 176.870 -0.139 0.000 1.179 20 L CA -1.951 52.819 54.840 -0.117 0.000 0.813 20 L CB 0.550 42.468 42.059 -0.234 0.000 1.110 20 L HN 0.595 nan 8.230 nan 0.000 0.466 21 P HA -0.005 nan 4.420 nan 0.000 0.271 21 P C -0.425 176.811 177.300 -0.107 0.000 1.233 21 P CA -0.212 62.530 63.100 -0.596 0.000 0.789 21 P CB 0.416 31.726 31.700 -0.652 0.000 0.951 22 D N 0.317 120.655 120.400 -0.104 0.000 2.392 22 D HA -0.093 4.547 4.640 0.000 0.000 0.228 22 D C 0.944 177.212 176.300 -0.054 0.000 1.003 22 D CA 0.684 54.663 54.000 -0.034 0.000 0.917 22 D CB -0.513 40.267 40.800 -0.033 0.000 0.890 22 D HN 0.477 nan 8.370 nan 0.000 0.532 23 N N 0.029 118.661 118.700 -0.114 0.000 2.370 23 N HA -0.127 4.613 4.740 0.000 0.000 0.198 23 N C -0.273 175.026 175.510 -0.351 0.000 1.156 23 N CA -0.077 52.834 53.050 -0.231 0.000 0.839 23 N CB -0.170 38.131 38.487 -0.310 0.000 0.989 23 N HN 0.151 nan 8.380 nan 0.000 0.468 24 Y N 1.233 121.483 120.300 -0.083 0.000 2.387 24 Y HA 0.558 5.108 4.550 0.001 0.000 0.336 24 Y C 0.588 176.457 175.900 -0.052 0.000 1.067 24 Y CA -1.096 56.963 58.100 -0.069 0.000 1.114 24 Y CB 1.554 39.984 38.460 -0.050 0.000 1.208 24 Y HN -0.034 nan 8.280 nan 0.000 0.458 25 I N -0.901 119.719 120.570 0.083 0.000 2.802 25 I HA 0.633 4.803 4.170 0.000 0.000 0.298 25 I C -0.265 175.873 176.117 0.034 0.000 1.176 25 I CA -1.135 60.187 61.300 0.036 0.000 1.025 25 I CB 2.206 40.189 38.000 -0.029 0.000 1.243 25 I HN 0.564 nan 8.210 nan 0.000 0.424 26 T N 0.532 115.116 114.554 0.051 0.000 2.766 26 T HA 0.301 4.651 4.350 0.000 0.000 0.295 26 T C 0.778 175.498 174.700 0.033 0.000 1.024 26 T CA -0.381 61.755 62.100 0.059 0.000 1.018 26 T CB 1.357 70.272 68.868 0.078 0.000 1.002 26 T HN 0.803 nan 8.240 nan 0.000 0.532 27 K N 0.419 120.860 120.400 0.069 0.000 2.057 27 K HA -0.115 4.205 4.320 0.000 0.000 0.207 27 K C 2.783 179.505 176.600 0.204 0.000 1.049 27 K CA 1.620 57.993 56.287 0.143 0.000 0.931 27 K CB -0.321 32.333 32.500 0.256 0.000 0.714 27 K HN 0.782 nan 8.250 nan 0.000 0.440 28 S N 0.893 116.680 115.700 0.145 0.000 2.402 28 S HA -0.140 4.330 4.470 0.000 0.000 0.229 28 S C 1.730 176.396 174.600 0.111 0.000 1.021 28 S CA 0.978 59.254 58.200 0.128 0.000 0.974 28 S CB -0.191 63.064 63.200 0.092 0.000 0.800 28 S HN 0.296 nan 8.310 nan 0.000 0.484 29 E N 1.952 122.203 120.200 0.086 0.000 2.072 29 E HA -0.002 4.348 4.350 0.000 0.000 0.191 29 E C 2.456 179.101 176.600 0.075 0.000 0.985 29 E CA 1.035 57.475 56.400 0.065 0.000 0.801 29 E CB -0.443 29.283 29.700 0.044 0.000 0.750 29 E HN 0.707 nan 8.360 nan 0.000 0.452 30 A N 1.244 124.109 122.820 0.075 0.000 1.898 30 A HA -0.251 4.069 4.320 0.000 0.000 0.216 30 A C 2.080 179.833 177.584 0.281 0.000 1.181 30 A CA 1.412 53.506 52.037 0.096 0.000 0.620 30 A CB -0.448 18.480 19.000 -0.121 0.000 0.819 30 A HN 0.148 nan 8.150 nan 0.000 0.442 31 Q N -0.721 119.280 119.800 0.335 0.000 2.135 31 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 31 Q C 2.273 178.359 176.000 0.143 0.000 0.981 31 Q CA 1.434 57.392 55.803 0.259 0.000 0.856 31 Q CB -0.368 28.474 28.738 0.174 0.000 0.902 31 Q HN 0.702 nan 8.270 nan 0.000 0.425 32 A N 0.148 123.039 122.820 0.117 0.000 2.067 32 A HA -0.085 4.235 4.320 0.000 0.000 0.219 32 A C 1.709 179.336 177.584 0.071 0.000 1.158 32 A CA 0.882 52.965 52.037 0.077 0.000 0.661 32 A CB -0.240 18.798 19.000 0.064 0.000 0.801 32 A HN 0.315 nan 8.150 nan 0.000 0.452 33 L N -1.758 119.519 121.223 0.089 0.000 2.592 33 L HA 0.291 4.631 4.340 0.000 0.000 0.227 33 L C 1.530 178.452 176.870 0.087 0.000 1.127 33 L CA 0.564 55.448 54.840 0.074 0.000 0.884 33 L CB 0.110 42.207 42.059 0.063 0.000 1.065 33 L HN 0.519 nan 8.230 nan 0.000 0.457 34 G N -1.450 107.414 108.800 0.107 0.000 2.184 34 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 34 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 34 G C -0.192 174.793 174.900 0.142 0.000 0.995 34 G CA -0.521 44.633 45.100 0.091 0.000 0.651 34 G HN 0.230 nan 8.290 nan 0.000 0.511 35 W N 1.892 123.185 121.300 -0.011 0.000 2.322 35 W HA 0.494 5.154 4.660 0.000 0.000 0.328 35 W C -0.178 176.331 176.519 -0.017 0.000 1.395 35 W CA -0.362 56.971 57.345 -0.020 0.000 1.267 35 W CB 0.731 30.178 29.460 -0.021 0.000 1.259 35 W HN 0.295 nan 8.180 nan 0.000 0.560 36 V N 9.492 129.108 119.914 -0.498 0.000 2.325 36 V HA 0.292 4.412 4.120 0.000 0.000 0.280 36 V C 1.121 176.725 176.094 -0.817 0.000 1.016 36 V CA -0.155 61.791 62.300 -0.590 0.000 0.818 36 V CB 0.229 31.900 31.823 -0.252 0.000 1.019 36 V HN 0.853 nan 8.190 nan 0.000 0.434 37 A N 3.609 125.702 122.820 -1.211 0.000 1.903 37 A HA -0.175 4.145 4.320 0.000 0.000 0.219 37 A C 2.295 179.784 177.584 -0.158 0.000 1.191 37 A CA 2.690 54.278 52.037 -0.748 0.000 0.638 37 A CB -0.419 18.146 19.000 -0.725 0.000 0.823 37 A HN 0.689 nan 8.150 nan 0.000 0.451 38 S N -0.771 114.860 115.700 -0.115 0.000 2.442 38 S HA -0.099 4.372 4.470 0.000 0.000 0.236 38 S C 1.701 176.393 174.600 0.154 0.000 1.007 38 S CA 1.563 59.827 58.200 0.106 0.000 0.965 38 S CB -0.140 63.071 63.200 0.019 0.000 0.773 38 S HN 0.664 nan 8.310 nan 0.000 0.504 39 K N -0.054 120.284 120.400 -0.103 0.000 2.354 39 K HA 0.209 4.529 4.320 0.000 0.000 0.194 39 K C 1.070 177.357 176.600 -0.522 0.000 1.038 39 K CA 0.404 56.585 56.287 -0.177 0.000 1.052 39 K CB 0.324 32.755 32.500 -0.115 0.000 0.861 39 K HN 0.307 nan 8.250 nan 0.000 0.535 40 G N 3.717 112.061 108.800 -0.761 0.000 2.323 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 40 G C 0.116 174.909 174.900 -0.179 0.000 1.040 40 G CA 0.712 45.376 45.100 -0.727 0.000 0.942 40 G HN 0.507 nan 8.290 nan 0.000 0.506 41 N N -0.465 118.245 118.700 0.018 0.000 2.251 41 N HA 0.191 4.931 4.740 0.000 0.000 0.217 41 N C 1.691 177.312 175.510 0.186 0.000 1.124 41 N CA 0.113 53.214 53.050 0.085 0.000 0.843 41 N CB 0.148 38.665 38.487 0.049 0.000 1.024 41 N HN 0.372 nan 8.380 nan 0.000 0.501 42 L N 1.083 122.452 121.223 0.243 0.000 2.043 42 L HA -0.057 4.283 4.340 0.000 0.000 0.212 42 L C 2.262 179.170 176.870 0.063 0.000 1.075 42 L CA 1.881 56.758 54.840 0.063 0.000 0.752 42 L CB -0.967 40.949 42.059 -0.238 0.000 0.891 42 L HN 0.316 nan 8.230 nan 0.000 0.432 43 A N -1.304 121.582 122.820 0.110 0.000 2.019 43 A HA -0.194 4.126 4.320 0.000 0.000 0.219 43 A C 1.926 179.529 177.584 0.032 0.000 1.164 43 A CA 1.799 53.873 52.037 0.062 0.000 0.644 43 A CB -0.630 18.385 19.000 0.025 0.000 0.805 43 A HN 0.537 nan 8.150 nan 0.000 0.449 44 D N -0.667 119.758 120.400 0.042 0.000 2.162 44 D HA -0.059 4.581 4.640 0.000 0.000 0.203 44 D C 2.025 178.344 176.300 0.032 0.000 0.967 44 D CA 1.780 55.798 54.000 0.031 0.000 0.840 44 D CB -0.075 40.745 40.800 0.033 0.000 0.972 44 D HN 0.487 nan 8.370 nan 0.000 0.482 45 V N -2.613 117.331 119.914 0.049 0.000 3.644 45 V HA 0.568 4.689 4.120 0.000 0.000 0.267 45 V C 0.783 176.892 176.094 0.026 0.000 1.277 45 V CA 0.463 62.791 62.300 0.047 0.000 1.096 45 V CB 0.171 32.043 31.823 0.082 0.000 0.828 45 V HN 0.050 nan 8.190 nan 0.000 0.446 46 A N 1.020 123.845 122.820 0.008 0.000 3.409 46 A HA 0.716 5.036 4.320 0.000 0.000 0.282 46 A C -2.920 174.648 177.584 -0.026 0.000 1.064 46 A CA -1.141 50.884 52.037 -0.020 0.000 0.889 46 A CB 0.029 18.997 19.000 -0.053 0.000 1.251 46 A HN 0.352 nan 8.150 nan 0.000 0.538 47 P HA 0.239 nan 4.420 nan 0.000 0.262 47 P C 1.245 178.522 177.300 -0.039 0.000 1.182 47 P CA 2.247 65.334 63.100 -0.022 0.000 0.761 47 P CB 0.643 32.331 31.700 -0.020 0.000 0.795 48 G N 1.344 110.117 108.800 -0.044 0.000 2.189 48 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 48 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 48 G C 0.197 175.036 174.900 -0.102 0.000 0.975 48 G CA 0.030 45.088 45.100 -0.069 0.000 0.644 48 G HN 0.511 nan 8.290 nan 0.000 0.537 49 K N 0.395 120.737 120.400 -0.097 0.000 2.095 49 K HA 0.749 5.069 4.320 0.000 0.000 0.252 49 K C -0.034 176.454 176.600 -0.187 0.000 0.977 49 K CA -0.281 55.903 56.287 -0.172 0.000 0.900 49 K CB 1.674 34.080 32.500 -0.157 0.000 1.060 49 K HN 0.164 nan 8.250 nan 0.000 0.449 50 S N 0.810 116.301 115.700 -0.348 0.000 2.570 50 S HA 0.471 4.941 4.470 0.000 0.000 0.286 50 S C -0.219 174.202 174.600 -0.299 0.000 1.099 50 S CA -0.850 57.121 58.200 -0.382 0.000 0.913 50 S CB 1.227 64.178 63.200 -0.414 0.000 1.085 50 S HN 0.311 nan 8.310 nan 0.000 0.480 51 I N 2.522 122.908 120.570 -0.306 0.000 2.471 51 I HA 0.525 4.696 4.170 0.000 0.000 0.286 51 I C 0.888 177.088 176.117 0.138 0.000 1.079 51 I CA 0.618 61.812 61.300 -0.178 0.000 1.398 51 I CB -0.172 37.654 38.000 -0.290 0.000 1.403 51 I HN 0.837 nan 8.210 nan 0.000 0.530 52 G N 2.734 111.662 108.800 0.213 0.000 2.616 52 G HA2 0.515 4.476 3.960 0.000 0.000 0.294 52 G HA3 0.515 4.476 3.960 0.000 0.000 0.294 52 G C 0.010 175.005 174.900 0.159 0.000 1.489 52 G CA 0.129 45.360 45.100 0.218 0.000 0.836 52 G HN 0.923 nan 8.290 nan 0.000 0.527 53 G N -0.169 108.737 108.800 0.177 0.000 2.218 53 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 53 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 53 G C -0.010 174.978 174.900 0.147 0.000 0.994 53 G CA 0.372 45.593 45.100 0.201 0.000 0.637 53 G HN 0.801 nan 8.290 nan 0.000 0.505 54 D N 1.051 121.532 120.400 0.134 0.000 2.339 54 D HA 0.365 5.005 4.640 0.000 0.000 0.245 54 D C 1.004 177.365 176.300 0.101 0.000 1.115 54 D CA -0.241 53.826 54.000 0.113 0.000 0.917 54 D CB 0.994 41.870 40.800 0.127 0.000 1.192 54 D HN 0.045 nan 8.370 nan 0.000 0.428 55 I N 1.599 122.215 120.570 0.076 0.000 2.648 55 I HA -0.035 4.135 4.170 0.000 0.000 0.284 55 I C 0.161 176.355 176.117 0.128 0.000 1.153 55 I CA 0.242 61.583 61.300 0.068 0.000 1.426 55 I CB -0.251 37.766 38.000 0.028 0.000 1.381 55 I HN 0.240 nan 8.210 nan 0.000 0.571 56 F N 5.692 125.641 119.950 -0.002 0.000 2.402 56 F HA 0.235 4.762 4.527 0.000 0.000 0.355 56 F C 1.386 177.178 175.800 -0.012 0.000 1.123 56 F CA -0.139 57.853 58.000 -0.015 0.000 1.021 56 F CB 1.522 40.523 39.000 0.002 0.000 1.160 56 F HN 0.583 nan 8.300 nan 0.000 0.451 57 S N 3.942 119.319 115.700 -0.539 0.000 2.390 57 S HA -0.360 4.110 4.470 0.000 0.000 0.234 57 S C 1.281 175.632 174.600 -0.414 0.000 1.063 57 S CA 2.538 60.452 58.200 -0.478 0.000 1.108 57 S CB -0.511 62.292 63.200 -0.661 0.000 0.975 57 S HN 0.951 nan 8.310 nan 0.000 0.442 58 N N -0.995 117.285 118.700 -0.700 0.000 2.747 58 N HA -0.217 4.523 4.740 0.000 0.000 0.249 58 N C 0.670 176.065 175.510 -0.192 0.000 1.107 58 N CA 1.623 54.510 53.050 -0.272 0.000 0.707 58 N CB -1.720 36.709 38.487 -0.097 0.000 1.054 58 N HN 0.513 nan 8.380 nan 0.000 0.555 59 R N 0.603 120.945 120.500 -0.262 0.000 2.096 59 R HA -0.094 4.246 4.340 0.000 0.000 0.240 59 R C 1.730 177.973 176.300 -0.095 0.000 1.139 59 R CA 2.056 58.061 56.100 -0.159 0.000 0.952 59 R CB -1.257 28.946 30.300 -0.162 0.000 0.854 59 R HN 0.798 nan 8.270 nan 0.000 0.436 60 E N 0.009 120.164 120.200 -0.075 0.000 2.438 60 E HA 0.196 4.547 4.350 0.000 0.000 0.192 60 E C 0.866 177.455 176.600 -0.017 0.000 1.110 60 E CA 0.047 56.432 56.400 -0.024 0.000 0.893 60 E CB -0.139 29.570 29.700 0.016 0.000 0.990 60 E HN 0.701 nan 8.360 nan 0.000 0.490 61 G N 2.517 111.291 108.800 -0.043 0.000 2.416 61 G HA2 -0.363 3.597 3.960 0.000 0.000 0.301 61 G HA3 -0.363 3.597 3.960 0.000 0.000 0.301 61 G C 0.727 175.587 174.900 -0.066 0.000 0.985 61 G CA 0.948 46.016 45.100 -0.054 0.000 0.934 61 G HN 0.344 nan 8.290 nan 0.000 0.513 62 K N -1.260 119.105 120.400 -0.058 0.000 2.228 62 K HA 0.186 4.506 4.320 0.000 0.000 0.202 62 K C 1.265 177.706 176.600 -0.266 0.000 1.051 62 K CA 0.444 56.704 56.287 -0.045 0.000 0.960 62 K CB 0.248 32.848 32.500 0.165 0.000 0.743 62 K HN 0.456 nan 8.250 nan 0.000 0.458 63 L N 3.038 123.944 121.223 -0.527 0.000 2.325 63 L HA 0.278 4.618 4.340 0.000 0.000 0.279 63 L C -2.230 174.380 176.870 -0.433 0.000 1.054 63 L CA -2.524 51.773 54.840 -0.905 0.000 0.804 63 L CB 0.826 41.786 42.059 -1.831 0.000 1.200 63 L HN -0.102 nan 8.230 nan 0.000 0.436 64 P HA 0.077 nan 4.420 nan 0.000 0.271 64 P C -0.222 177.231 177.300 0.256 0.000 1.226 64 P CA -0.059 63.065 63.100 0.040 0.000 0.765 64 P CB 0.904 32.661 31.700 0.094 0.000 0.835 65 G N 2.551 111.447 108.800 0.161 0.000 2.502 65 G HA2 0.600 4.560 3.960 0.000 0.000 0.305 65 G HA3 0.600 4.560 3.960 0.000 0.000 0.305 65 G C -0.835 174.113 174.900 0.080 0.000 1.190 65 G CA -0.513 44.683 45.100 0.160 0.000 0.933 65 G HN 0.688 nan 8.290 nan 0.000 0.503 66 K N -0.320 120.102 120.400 0.037 0.000 2.663 66 K HA 0.174 4.494 4.320 0.000 0.000 0.267 66 K C -0.825 175.755 176.600 -0.032 0.000 1.004 66 K CA -0.571 55.713 56.287 -0.005 0.000 0.947 66 K CB 0.848 33.337 32.500 -0.018 0.000 1.372 66 K HN 0.497 nan 8.250 nan 0.000 0.411 67 S N 1.506 117.190 115.700 -0.027 0.000 2.563 67 S HA 0.285 4.755 4.470 0.000 0.000 0.294 67 S C 1.232 175.797 174.600 -0.058 0.000 1.279 67 S CA 1.882 60.061 58.200 -0.036 0.000 1.069 67 S CB 0.448 63.632 63.200 -0.026 0.000 0.828 67 S HN 1.054 nan 8.310 nan 0.000 0.497 68 G N 3.014 111.774 108.800 -0.067 0.000 2.176 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 68 G C 0.104 174.920 174.900 -0.140 0.000 0.979 68 G CA 0.303 45.350 45.100 -0.088 0.000 0.641 68 G HN 0.745 nan 8.290 nan 0.000 0.530 69 R N 0.864 121.273 120.500 -0.152 0.000 2.254 69 R HA 0.568 4.908 4.340 0.000 0.000 0.318 69 R C -0.782 175.355 176.300 -0.272 0.000 1.031 69 R CA 0.112 56.053 56.100 -0.265 0.000 0.905 69 R CB 0.634 30.765 30.300 -0.281 0.000 1.050 69 R HN 0.086 nan 8.270 nan 0.000 0.456 70 T N 4.132 118.463 114.554 -0.371 0.000 2.856 70 T HA 0.344 4.694 4.350 0.000 0.000 0.283 70 T C -1.342 173.093 174.700 -0.441 0.000 1.008 70 T CA -0.312 61.623 62.100 -0.275 0.000 0.997 70 T CB 0.693 69.447 68.868 -0.189 0.000 0.992 70 T HN 0.507 nan 8.240 nan 0.000 0.454 71 W N 2.374 123.589 121.300 -0.142 0.000 2.478 71 W HA 0.640 5.300 4.660 0.000 0.000 0.318 71 W C 0.565 176.957 176.519 -0.211 0.000 1.062 71 W CA -0.827 56.418 57.345 -0.168 0.000 1.210 71 W CB 1.181 30.625 29.460 -0.028 0.000 1.325 71 W HN 0.322 nan 8.180 nan 0.000 0.496 72 R N 1.622 121.976 120.500 -0.243 0.000 2.892 72 R HA 0.496 4.836 4.340 0.000 0.000 0.265 72 R C -0.665 175.457 176.300 -0.297 0.000 1.025 72 R CA -1.088 54.775 56.100 -0.394 0.000 0.982 72 R CB 2.404 32.231 30.300 -0.788 0.000 1.185 72 R HN 0.578 nan 8.270 nan 0.000 0.484 73 E N 0.363 120.569 120.200 0.010 0.000 2.336 73 E HA 0.797 5.147 4.350 0.000 0.000 0.267 73 E C -1.609 175.150 176.600 0.266 0.000 0.906 73 E CA -1.262 55.248 56.400 0.184 0.000 0.781 73 E CB 2.262 32.105 29.700 0.239 0.000 1.261 73 E HN 0.547 nan 8.360 nan 0.000 0.436 74 A N 1.857 124.816 122.820 0.231 0.000 2.547 74 A HA 0.460 4.780 4.320 0.000 0.000 0.297 74 A C -1.590 176.073 177.584 0.132 0.000 1.056 74 A CA -0.950 51.148 52.037 0.101 0.000 0.688 74 A CB 1.496 20.331 19.000 -0.275 0.000 1.282 74 A HN 0.624 nan 8.150 nan 0.000 0.400 75 D N 1.151 121.671 120.400 0.200 0.000 2.345 75 D HA 0.501 5.141 4.640 0.000 0.000 0.247 75 D C 0.001 176.364 176.300 0.105 0.000 1.108 75 D CA 0.496 54.566 54.000 0.117 0.000 0.894 75 D CB 0.708 41.537 40.800 0.049 0.000 1.203 75 D HN 0.316 nan 8.370 nan 0.000 0.430 76 I N 2.158 122.685 120.570 -0.072 0.000 2.646 76 I HA 0.198 4.368 4.170 0.000 0.000 0.299 76 I C 0.356 176.365 176.117 -0.179 0.000 1.036 76 I CA -0.597 60.552 61.300 -0.252 0.000 1.074 76 I CB 1.695 39.179 38.000 -0.860 0.000 1.258 76 I HN 0.364 nan 8.210 nan 0.000 0.430 77 N N 2.292 120.903 118.700 -0.149 0.000 2.753 77 N HA -0.292 4.448 4.740 0.000 0.000 0.251 77 N C -0.501 174.996 175.510 -0.022 0.000 1.097 77 N CA 0.810 53.808 53.050 -0.087 0.000 0.786 77 N CB -1.762 36.674 38.487 -0.085 0.000 1.137 77 N HN 0.647 nan 8.380 nan 0.000 0.566 78 Y N 1.156 121.395 120.300 -0.102 0.000 2.316 78 Y HA 0.396 4.947 4.550 0.000 0.000 0.331 78 Y C 1.808 177.653 175.900 -0.091 0.000 1.083 78 Y CA 0.956 59.007 58.100 -0.081 0.000 1.206 78 Y CB 0.804 39.211 38.460 -0.088 0.000 1.195 78 Y HN 0.177 nan 8.280 nan 0.000 0.497 79 T N -0.325 113.695 114.554 -0.890 0.000 3.125 79 T HA 0.319 4.670 4.350 0.000 0.000 0.252 79 T C 0.070 174.261 174.700 -0.849 0.000 0.981 79 T CA 0.443 62.161 62.100 -0.637 0.000 1.069 79 T CB -0.255 68.421 68.868 -0.320 0.000 1.091 79 T HN 0.626 nan 8.240 nan 0.000 0.460 80 S N -0.625 114.500 115.700 -0.958 0.000 2.587 80 S HA 0.679 5.150 4.470 0.000 0.000 0.269 80 S C 0.164 174.624 174.600 -0.233 0.000 1.154 80 S CA -0.163 57.747 58.200 -0.483 0.000 0.824 80 S CB 1.261 64.335 63.200 -0.209 0.000 1.118 80 S HN 1.720 nan 8.310 nan 0.000 0.462 81 G N 0.616 109.439 108.800 0.037 0.000 2.568 81 G HA2 -0.002 3.959 3.960 0.000 0.000 0.222 81 G HA3 -0.002 3.959 3.960 0.000 0.000 0.222 81 G C -0.683 174.361 174.900 0.240 0.000 1.321 81 G CA -0.414 44.746 45.100 0.099 0.000 0.893 81 G HN 1.137 nan 8.290 nan 0.000 0.569 82 F N 1.983 122.084 119.950 0.251 0.000 2.553 82 F HA 0.422 4.949 4.527 0.000 0.000 0.356 82 F C 1.908 177.911 175.800 0.338 0.000 1.142 82 F CA 0.382 58.545 58.000 0.272 0.000 1.322 82 F CB 0.481 39.591 39.000 0.183 0.000 1.126 82 F HN 0.479 nan 8.300 nan 0.000 0.599 83 R N 1.988 122.779 120.500 0.484 0.000 2.734 83 R HA 0.059 4.399 4.340 0.000 0.000 0.266 83 R C 0.165 176.666 176.300 0.334 0.000 1.044 83 R CA -0.373 55.931 56.100 0.340 0.000 1.128 83 R CB 0.176 30.604 30.300 0.212 0.000 1.010 83 R HN 0.698 nan 8.270 nan 0.000 0.461 84 N N -0.735 118.116 118.700 0.252 0.000 2.514 84 N HA 0.044 4.784 4.740 0.000 0.000 0.299 84 N C 0.058 175.564 175.510 -0.007 0.000 1.292 84 N CA -0.575 52.565 53.050 0.151 0.000 0.963 84 N CB 0.327 38.879 38.487 0.108 0.000 1.124 84 N HN 0.458 nan 8.380 nan 0.000 0.580 85 S N -3.209 112.413 115.700 -0.130 0.000 2.568 85 S HA 0.216 4.686 4.470 0.000 0.000 0.232 85 S C -0.776 173.591 174.600 -0.389 0.000 0.975 85 S CA -0.613 57.260 58.200 -0.544 0.000 0.949 85 S CB -0.504 62.524 63.200 -0.287 0.000 0.829 85 S HN 0.442 nan 8.310 nan 0.000 0.479 86 D N 3.005 123.301 120.400 -0.172 0.000 2.280 86 D HA 0.463 5.104 4.640 0.000 0.000 0.243 86 D C 0.084 176.346 176.300 -0.064 0.000 1.129 86 D CA -0.059 53.916 54.000 -0.041 0.000 0.848 86 D CB 0.773 41.557 40.800 -0.026 0.000 1.107 86 D HN 0.182 nan 8.370 nan 0.000 0.471 87 R N 1.769 122.299 120.500 0.050 0.000 2.725 87 R HA 0.542 4.883 4.340 0.000 0.000 0.277 87 R C -0.627 175.868 176.300 0.326 0.000 0.987 87 R CA -0.867 55.282 56.100 0.082 0.000 0.901 87 R CB 2.339 32.603 30.300 -0.059 0.000 1.207 87 R HN 0.448 nan 8.270 nan 0.000 0.463 88 I N 2.493 123.238 120.570 0.292 0.000 2.377 88 I HA 0.323 4.493 4.170 0.000 0.000 0.293 88 I C -1.015 175.326 176.117 0.372 0.000 0.987 88 I CA -0.898 60.644 61.300 0.404 0.000 1.185 88 I CB 0.956 39.170 38.000 0.356 0.000 1.341 88 I HN 0.258 nan 8.210 nan 0.000 0.455 89 L N 8.799 130.244 121.223 0.369 0.000 2.305 89 L HA 0.437 4.778 4.340 0.000 0.000 0.284 89 L C -1.041 176.182 176.870 0.588 0.000 1.013 89 L CA -0.609 54.408 54.840 0.295 0.000 0.819 89 L CB 1.176 43.190 42.059 -0.075 0.000 1.227 89 L HN 0.591 nan 8.230 nan 0.000 0.417 90 Y N 0.961 121.511 120.300 0.416 0.000 2.462 90 Y HA 0.722 5.272 4.550 0.000 0.000 0.346 90 Y C 0.124 175.979 175.900 -0.075 0.000 0.976 90 Y CA -1.359 56.903 58.100 0.269 0.000 1.044 90 Y CB 1.265 39.858 38.460 0.223 0.000 1.230 90 Y HN 0.557 nan 8.280 nan 0.000 0.455 91 S N 0.475 115.855 115.700 -0.534 0.000 2.713 91 S HA 0.318 4.788 4.470 0.000 0.000 0.283 91 S C 0.741 174.809 174.600 -0.886 0.000 1.161 91 S CA -0.180 57.340 58.200 -1.133 0.000 0.999 91 S CB 1.148 63.461 63.200 -1.478 0.000 1.039 91 S HN 0.957 nan 8.310 nan 0.000 0.548 92 S N -0.109 115.076 115.700 -0.858 0.000 2.507 92 S HA -0.075 4.396 4.470 0.000 0.000 0.235 92 S C 0.578 174.556 174.600 -1.037 0.000 0.988 92 S CA 0.746 58.431 58.200 -0.858 0.000 0.944 92 S CB -0.728 62.164 63.200 -0.514 0.000 0.762 92 S HN 0.883 nan 8.310 nan 0.000 0.526 93 D N -0.818 119.075 120.400 -0.846 0.000 2.462 93 D HA 0.080 4.720 4.640 0.000 0.000 0.221 93 D C -0.377 175.677 176.300 -0.411 0.000 1.173 93 D CA -0.795 52.855 54.000 -0.583 0.000 0.831 93 D CB -1.277 39.349 40.800 -0.291 0.000 1.001 93 D HN 0.572 nan 8.370 nan 0.000 0.499 94 W N 0.393 121.655 121.300 -0.063 0.000 4.706 94 W HA -0.225 4.435 4.660 0.000 0.000 0.366 94 W C -0.493 176.045 176.519 0.032 0.000 1.382 94 W CA -0.447 56.906 57.345 0.014 0.000 0.832 94 W CB -2.399 27.077 29.460 0.026 0.000 2.504 94 W HN 0.050 nan 8.180 nan 0.000 1.403 95 L N 1.035 122.306 121.223 0.079 0.000 2.395 95 L HA 0.712 5.053 4.340 0.000 0.000 0.269 95 L C 0.831 177.874 176.870 0.288 0.000 1.133 95 L CA -0.402 54.536 54.840 0.163 0.000 0.812 95 L CB 0.972 43.182 42.059 0.251 0.000 1.125 95 L HN 0.112 nan 8.230 nan 0.000 0.452 96 A N 3.090 126.045 122.820 0.225 0.000 2.381 96 A HA 0.714 5.034 4.320 0.000 0.000 0.299 96 A C -1.669 175.952 177.584 0.063 0.000 1.049 96 A CA -0.347 51.860 52.037 0.282 0.000 0.715 96 A CB 0.876 20.008 19.000 0.221 0.000 1.222 96 A HN 0.540 nan 8.150 nan 0.000 0.428 97 Y N 0.928 121.367 120.300 0.233 0.000 2.485 97 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 97 Y C 0.360 176.354 175.900 0.156 0.000 0.998 97 Y CA -0.488 57.691 58.100 0.132 0.000 1.059 97 Y CB 2.425 40.879 38.460 -0.010 0.000 1.234 97 Y HN 0.770 nan 8.280 nan 0.000 0.461 98 K N 0.044 120.573 120.400 0.215 0.000 2.267 98 K HA 0.813 5.133 4.320 0.000 0.000 0.246 98 K C -1.198 175.460 176.600 0.098 0.000 0.954 98 K CA -0.651 55.667 56.287 0.052 0.000 0.824 98 K CB 2.236 34.401 32.500 -0.558 0.000 1.167 98 K HN 0.554 nan 8.250 nan 0.000 0.431 99 T N 0.601 115.191 114.554 0.059 0.000 2.971 99 T HA 0.305 4.655 4.350 0.000 0.000 0.304 99 T C -0.256 174.412 174.700 -0.054 0.000 1.038 99 T CA -0.415 61.603 62.100 -0.136 0.000 1.007 99 T CB 1.321 69.940 68.868 -0.414 0.000 1.055 99 T HN 0.812 nan 8.240 nan 0.000 0.451 100 T N -0.044 114.444 114.554 -0.111 0.000 3.091 100 T HA 0.263 4.614 4.350 0.000 0.000 0.277 100 T C 0.127 174.759 174.700 -0.112 0.000 0.996 100 T CA -0.029 62.044 62.100 -0.044 0.000 0.897 100 T CB -0.030 68.841 68.868 0.004 0.000 1.109 100 T HN 0.612 nan 8.240 nan 0.000 0.534 101 D N -0.175 120.114 120.400 -0.184 0.000 2.895 101 D HA 0.139 4.779 4.640 0.000 0.000 0.350 101 D C -0.219 176.038 176.300 -0.071 0.000 1.389 101 D CA -0.742 53.194 54.000 -0.106 0.000 0.812 101 D CB -1.304 39.445 40.800 -0.084 0.000 1.164 101 D HN 0.405 nan 8.370 nan 0.000 0.455 102 H N -0.022 118.900 119.070 -0.246 0.000 2.748 102 H HA -0.241 4.315 4.556 0.000 0.000 0.322 102 H C -0.447 174.799 175.328 -0.138 0.000 1.208 102 H CA 0.942 56.816 56.048 -0.290 0.000 1.151 102 H CB -2.079 27.686 29.762 0.005 0.000 1.505 102 H HN 0.307 nan 8.280 nan 0.000 0.429 103 Y N -3.728 116.509 120.300 -0.104 0.000 4.668 103 Y HA -0.417 4.133 4.550 0.000 0.000 0.234 103 Y C 1.722 177.443 175.900 -0.299 0.000 1.056 103 Y CA 1.195 59.164 58.100 -0.218 0.000 2.025 103 Y CB -2.042 36.568 38.460 0.251 0.000 1.613 103 Y HN 0.603 nan 8.280 nan 0.000 0.653 104 Q N 0.265 119.953 119.800 -0.188 0.000 2.008 104 Q HA 0.008 4.348 4.340 0.000 0.000 0.196 104 Q C 1.157 176.999 176.000 -0.263 0.000 0.973 104 Q CA 1.655 57.388 55.803 -0.117 0.000 0.826 104 Q CB 0.215 28.919 28.738 -0.056 0.000 0.894 104 Q HN 0.605 nan 8.270 nan 0.000 0.439 105 T N -1.903 112.399 114.554 -0.421 0.000 2.907 105 T HA 0.650 5.000 4.350 0.000 0.000 0.292 105 T C -0.831 173.481 174.700 -0.647 0.000 1.043 105 T CA -0.775 61.094 62.100 -0.386 0.000 1.003 105 T CB 1.370 70.148 68.868 -0.150 0.000 1.084 105 T HN -0.048 nan 8.240 nan 0.000 0.483 106 F N 0.672 120.609 119.950 -0.022 0.000 2.565 106 F HA 0.716 5.243 4.527 0.000 0.000 0.313 106 F C 0.438 176.297 175.800 0.099 0.000 1.091 106 F CA -0.584 57.422 58.000 0.009 0.000 0.915 106 F CB 2.769 41.721 39.000 -0.079 0.000 1.208 106 F HN 0.989 nan 8.300 nan 0.000 0.453 107 T N -1.102 113.653 114.554 0.336 0.000 2.909 107 T HA 0.453 4.804 4.350 0.000 0.000 0.299 107 T C -0.935 173.839 174.700 0.124 0.000 1.073 107 T CA -1.166 61.066 62.100 0.220 0.000 0.999 107 T CB 2.074 70.975 68.868 0.054 0.000 1.098 107 T HN 0.614 nan 8.240 nan 0.000 0.477 108 K N 1.368 121.707 120.400 -0.103 0.000 2.326 108 K HA 0.405 4.726 4.320 0.000 0.000 0.275 108 K C 0.640 177.079 176.600 -0.269 0.000 1.018 108 K CA -0.417 55.544 56.287 -0.543 0.000 0.962 108 K CB 0.295 32.540 32.500 -0.426 0.000 0.953 108 K HN 0.756 nan 8.250 nan 0.000 0.475 109 I N -0.567 119.850 120.570 -0.256 0.000 4.592 109 I HA 0.306 4.477 4.170 0.000 0.000 0.329 109 I C 0.180 176.252 176.117 -0.075 0.000 1.309 109 I CA -0.612 60.615 61.300 -0.122 0.000 1.243 109 I CB 0.473 38.426 38.000 -0.078 0.000 1.241 109 I HN 0.271 nan 8.210 nan 0.000 0.434 110 R N 0.000 120.443 120.500 -0.094 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 110 R CB 0.000 30.324 30.300 0.040 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535