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 2bx5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 2.994 123.568 120.570 0.008 0.000 2.439 2 I HA 0.291 4.461 4.170 0.000 0.000 0.285 2 I C 0.016 176.129 176.117 -0.007 0.000 1.021 2 I CA -0.943 60.357 61.300 -0.000 0.000 1.091 2 I CB 1.854 39.849 38.000 -0.008 0.000 1.242 2 I HN 0.354 nan 8.210 nan 0.000 0.439 3 Q N 5.250 125.049 119.800 -0.002 0.000 2.398 3 Q HA 0.056 4.396 4.340 0.000 0.000 0.329 3 Q C -0.912 175.084 176.000 -0.007 0.000 1.079 3 Q CA 0.958 56.762 55.803 0.002 0.000 1.041 3 Q CB 0.387 29.129 28.738 0.006 0.000 1.084 3 Q HN 0.333 nan 8.270 nan 0.000 0.386 4 M N 2.576 122.176 119.600 0.001 0.000 2.383 4 M HA 0.369 4.849 4.480 0.000 0.000 0.325 4 M C -0.827 175.487 176.300 0.024 0.000 1.092 4 M CA -0.578 54.718 55.300 -0.007 0.000 0.961 4 M CB 1.591 34.172 32.600 -0.031 0.000 1.672 4 M HN 0.666 nan 8.290 nan 0.000 0.438 5 T N 0.478 115.051 114.554 0.032 0.000 2.833 5 T HA 0.630 4.980 4.350 0.000 0.000 0.297 5 T C -0.479 174.265 174.700 0.075 0.000 1.015 5 T CA -0.805 61.328 62.100 0.054 0.000 0.963 5 T CB 1.660 70.560 68.868 0.053 0.000 0.955 5 T HN 0.652 nan 8.240 nan 0.000 0.449 6 Q N 2.457 122.311 119.800 0.090 0.000 2.266 6 Q HA 0.677 5.017 4.340 0.000 0.000 0.261 6 Q C -0.860 175.209 176.000 0.115 0.000 0.985 6 Q CA -0.694 55.187 55.803 0.129 0.000 0.873 6 Q CB 1.341 30.165 28.738 0.144 0.000 1.306 6 Q HN 0.913 nan 8.270 nan 0.000 0.447 7 S N 2.893 118.670 115.700 0.128 0.000 2.543 7 S HA 0.670 5.140 4.470 0.000 0.000 0.271 7 S C -2.835 171.817 174.600 0.086 0.000 1.148 7 S CA -1.156 57.099 58.200 0.092 0.000 0.914 7 S CB 1.997 65.244 63.200 0.078 0.000 1.096 7 S HN 0.543 nan 8.310 nan 0.000 0.471 8 P HA 0.461 nan 4.420 nan 0.000 0.302 8 P C 0.408 177.740 177.300 0.053 0.000 1.307 8 P CA -0.523 62.608 63.100 0.051 0.000 0.754 8 P CB 0.685 32.408 31.700 0.038 0.000 1.298 9 S N -1.487 114.240 115.700 0.044 0.000 2.404 9 S HA 0.052 4.522 4.470 0.000 0.000 0.223 9 S C 1.148 175.769 174.600 0.035 0.000 1.040 9 S CA 0.696 58.919 58.200 0.038 0.000 0.957 9 S CB -0.279 62.943 63.200 0.037 0.000 0.826 9 S HN 0.766 nan 8.310 nan 0.000 0.491 10 S N -0.252 115.472 115.700 0.039 0.000 2.667 10 S HA 0.829 5.299 4.470 0.000 0.000 0.292 10 S C -1.279 173.349 174.600 0.046 0.000 1.126 10 S CA -0.748 57.480 58.200 0.046 0.000 0.881 10 S CB 1.935 65.162 63.200 0.045 0.000 1.132 10 S HN 0.162 nan 8.310 nan 0.000 0.492 11 L N 0.643 121.899 121.223 0.055 0.000 2.556 11 L HA 0.752 5.092 4.340 0.000 0.000 0.257 11 L C -1.166 175.735 176.870 0.051 0.000 0.955 11 L CA 0.135 55.004 54.840 0.048 0.000 0.850 11 L CB 2.188 44.277 42.059 0.049 0.000 1.398 11 L HN 0.919 nan 8.230 nan 0.000 0.412 12 S N 1.540 117.260 115.700 0.034 0.000 2.599 12 S HA 1.051 5.521 4.470 0.000 0.000 0.287 12 S C -0.817 173.794 174.600 0.017 0.000 1.105 12 S CA 0.107 58.325 58.200 0.029 0.000 0.899 12 S CB 1.972 65.184 63.200 0.020 0.000 1.100 12 S HN 1.059 nan 8.310 nan 0.000 0.482 13 A N 1.165 123.994 122.820 0.015 0.000 2.775 13 A HA 0.889 5.209 4.320 0.000 0.000 0.305 13 A C -1.566 176.020 177.584 0.003 0.000 1.082 13 A CA -0.388 51.651 52.037 0.003 0.000 0.591 13 A CB 0.272 19.271 19.000 -0.002 0.000 1.472 13 A HN 1.655 nan 8.150 nan 0.000 0.636 14 S N -1.515 114.183 115.700 -0.004 0.000 2.586 14 S HA 0.515 4.985 4.470 0.000 0.000 0.277 14 S C -0.731 173.862 174.600 -0.012 0.000 1.131 14 S CA -0.270 57.927 58.200 -0.006 0.000 0.848 14 S CB 0.322 63.516 63.200 -0.010 0.000 1.091 14 S HN 1.946 nan 8.310 nan 0.000 0.453 15 V N 2.188 122.097 119.914 -0.009 0.000 2.611 15 V HA 0.377 4.497 4.120 0.000 0.000 0.296 15 V C 1.761 177.841 176.094 -0.023 0.000 1.006 15 V CA 1.488 63.779 62.300 -0.014 0.000 1.194 15 V CB -0.990 30.828 31.823 -0.009 0.000 0.871 15 V HN 2.054 nan 8.190 nan 0.000 0.470 16 G N 3.574 112.354 108.800 -0.034 0.000 2.436 16 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 16 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 16 G C -0.071 174.800 174.900 -0.048 0.000 1.026 16 G CA -0.064 45.011 45.100 -0.041 0.000 0.658 16 G HN 0.683 nan 8.290 nan 0.000 0.499 17 D N 1.417 121.792 120.400 -0.041 0.000 2.419 17 D HA 0.468 5.108 4.640 0.000 0.000 0.236 17 D C 0.946 177.208 176.300 -0.063 0.000 1.165 17 D CA 0.286 54.260 54.000 -0.044 0.000 0.882 17 D CB 0.452 41.233 40.800 -0.031 0.000 1.201 17 D HN 0.205 nan 8.370 nan 0.000 0.443 18 R N 0.476 120.938 120.500 -0.064 0.000 2.536 18 R HA 0.624 4.964 4.340 0.000 0.000 0.279 18 R C -1.007 175.241 176.300 -0.088 0.000 1.001 18 R CA -0.737 55.312 56.100 -0.085 0.000 1.027 18 R CB 1.470 31.726 30.300 -0.073 0.000 1.096 18 R HN 0.189 nan 8.270 nan 0.000 0.502 19 V N 1.329 121.171 119.914 -0.121 0.000 2.760 19 V HA 0.416 4.536 4.120 0.000 0.000 0.309 19 V C -0.599 175.408 176.094 -0.146 0.000 1.077 19 V CA -0.740 61.484 62.300 -0.128 0.000 0.910 19 V CB 2.493 34.217 31.823 -0.166 0.000 1.008 19 V HN 0.810 nan 8.190 nan 0.000 0.424 20 T N 4.871 119.356 114.554 -0.115 0.000 2.963 20 T HA 0.622 4.972 4.350 0.000 0.000 0.328 20 T C -0.470 174.176 174.700 -0.091 0.000 1.048 20 T CA -0.141 61.895 62.100 -0.107 0.000 1.033 20 T CB 0.683 69.515 68.868 -0.059 0.000 1.010 20 T HN 0.367 nan 8.240 nan 0.000 0.469 21 I N 3.548 124.028 120.570 -0.149 0.000 2.353 21 I HA 0.454 4.624 4.170 0.000 0.000 0.293 21 I C 0.844 176.992 176.117 0.052 0.000 0.992 21 I CA -0.464 60.803 61.300 -0.054 0.000 1.268 21 I CB 1.448 39.397 38.000 -0.086 0.000 1.387 21 I HN 0.622 nan 8.210 nan 0.000 0.478 22 T N 2.902 117.556 114.554 0.167 0.000 2.856 22 T HA 0.604 4.954 4.350 0.000 0.000 0.283 22 T C -0.792 174.095 174.700 0.310 0.000 1.008 22 T CA -0.773 61.473 62.100 0.242 0.000 0.997 22 T CB 1.582 70.534 68.868 0.140 0.000 0.992 22 T HN 0.765 nan 8.240 nan 0.000 0.454 23 c N 4.408 123.231 118.600 0.371 0.000 2.551 23 c HA 0.814 5.384 4.570 0.000 0.000 0.332 23 c C -0.464 173.761 174.090 0.225 0.000 1.139 23 c CA -0.737 55.742 56.329 0.249 0.000 1.328 23 c CB 0.591 43.197 42.510 0.159 0.000 1.903 23 c HN 1.290 nan 8.230 nan 0.000 0.459 24 R N 4.574 125.163 120.500 0.148 0.000 2.295 24 R HA 0.731 5.071 4.340 0.000 0.000 0.324 24 R C -0.096 176.259 176.300 0.091 0.000 0.968 24 R CA 0.030 56.218 56.100 0.146 0.000 0.837 24 R CB 1.330 31.692 30.300 0.104 0.000 1.133 24 R HN 1.034 nan 8.270 nan 0.000 0.450 25 A N 2.622 125.511 122.820 0.115 0.000 2.327 25 A HA 0.221 4.541 4.320 0.000 0.000 0.283 25 A C 0.745 178.346 177.584 0.027 0.000 1.127 25 A CA -0.196 51.859 52.037 0.030 0.000 0.810 25 A CB 0.805 19.809 19.000 0.006 0.000 1.066 25 A HN 0.972 nan 8.150 nan 0.000 0.492 26 S N 0.606 116.305 115.700 -0.002 0.000 2.720 26 S HA 0.262 4.732 4.470 0.000 0.000 0.222 26 S C 0.220 174.816 174.600 -0.007 0.000 0.958 26 S CA 0.493 58.694 58.200 0.002 0.000 0.943 26 S CB -0.889 62.311 63.200 0.001 0.000 0.779 26 S HN 0.981 nan 8.310 nan 0.000 0.526 27 Q N -1.493 118.294 119.800 -0.022 0.000 2.849 27 Q HA 0.305 4.645 4.340 0.000 0.000 0.267 27 Q C -0.680 175.271 176.000 -0.080 0.000 0.957 27 Q CA -0.613 55.168 55.803 -0.038 0.000 0.856 27 Q CB 0.154 28.869 28.738 -0.037 0.000 1.740 27 Q HN -0.052 nan 8.270 nan 0.000 0.441 28 S N 1.391 117.056 115.700 -0.058 0.000 3.605 28 S HA 0.004 4.474 4.470 0.000 0.000 0.200 28 S C 0.864 175.346 174.600 -0.196 0.000 0.975 28 S CA 0.266 58.432 58.200 -0.057 0.000 1.214 28 S CB -1.213 61.983 63.200 -0.007 0.000 1.557 28 S HN 0.526 nan 8.310 nan 0.000 0.516 29 I N 1.039 121.402 120.570 -0.345 0.000 3.555 29 I HA 0.171 4.341 4.170 0.000 0.000 0.304 29 I C 1.043 177.008 176.117 -0.253 0.000 1.246 29 I CA 0.168 60.932 61.300 -0.893 0.000 1.220 29 I CB -0.924 36.652 38.000 -0.708 0.000 1.001 29 I HN 0.597 nan 8.210 nan 0.000 0.513 30 S N 1.047 116.756 115.700 0.015 0.000 4.158 30 S HA -0.384 4.086 4.470 0.000 0.000 0.604 30 S C 1.168 175.904 174.600 0.227 0.000 1.867 30 S CA 1.505 59.807 58.200 0.171 0.000 4.249 30 S CB -1.836 61.562 63.200 0.330 0.000 0.204 30 S HN 0.682 nan 8.310 nan 0.000 0.457 31 S N -0.786 115.043 115.700 0.216 0.000 2.787 31 S HA 0.424 4.894 4.470 0.000 0.000 0.255 31 S C -0.310 174.380 174.600 0.151 0.000 1.051 31 S CA -0.004 58.314 58.200 0.197 0.000 1.124 31 S CB 0.084 63.316 63.200 0.053 0.000 1.104 31 S HN 0.566 nan 8.310 nan 0.000 0.623 32 Y N 1.977 122.361 120.300 0.140 0.000 2.851 32 Y HA 0.443 4.993 4.550 0.000 0.000 0.369 32 Y C -0.213 175.634 175.900 -0.088 0.000 1.226 32 Y CA -0.163 57.990 58.100 0.089 0.000 1.949 32 Y CB 0.027 38.635 38.460 0.245 0.000 2.059 32 Y HN 0.242 nan 8.280 nan 0.000 0.420 33 L N 1.852 123.040 121.223 -0.058 0.000 2.362 33 L HA 0.569 4.909 4.340 0.000 0.000 0.271 33 L C -1.268 175.494 176.870 -0.181 0.000 1.002 33 L CA -0.462 54.182 54.840 -0.327 0.000 0.818 33 L CB 1.339 42.849 42.059 -0.915 0.000 1.298 33 L HN 0.155 nan 8.230 nan 0.000 0.420 34 N N 3.368 121.914 118.700 -0.257 0.000 2.249 34 N HA 0.385 5.125 4.740 0.000 0.000 0.296 34 N C -1.906 173.481 175.510 -0.205 0.000 1.051 34 N CA -0.266 52.696 53.050 -0.146 0.000 0.815 34 N CB 1.642 40.110 38.487 -0.031 0.000 1.487 34 N HN 0.511 nan 8.380 nan 0.000 0.475 35 W N 1.360 122.630 121.300 -0.050 0.000 2.478 35 W HA 0.453 5.113 4.660 0.000 0.000 0.318 35 W C -0.522 175.994 176.519 -0.005 0.000 1.062 35 W CA -0.477 56.898 57.345 0.049 0.000 1.210 35 W CB 0.873 30.347 29.460 0.023 0.000 1.325 35 W HN 0.366 nan 8.180 nan 0.000 0.496 36 Y N 1.147 121.588 120.300 0.236 0.000 2.485 36 Y HA 0.338 4.888 4.550 0.000 0.000 0.345 36 Y C -0.024 175.983 175.900 0.180 0.000 0.998 36 Y CA -1.539 56.652 58.100 0.151 0.000 1.059 36 Y CB 1.909 40.473 38.460 0.174 0.000 1.234 36 Y HN 0.269 nan 8.280 nan 0.000 0.461 37 Q N 2.413 122.306 119.800 0.154 0.000 2.347 37 Q HA 0.228 4.568 4.340 0.000 0.000 0.262 37 Q C -1.003 174.991 176.000 -0.010 0.000 0.980 37 Q CA -0.747 55.002 55.803 -0.090 0.000 0.867 37 Q CB 1.189 29.778 28.738 -0.248 0.000 1.242 37 Q HN 0.739 nan 8.270 nan 0.000 0.453 38 Q N 4.962 124.768 119.800 0.012 0.000 2.509 38 Q HA 0.177 4.517 4.340 0.000 0.000 0.230 38 Q C -0.647 175.282 176.000 -0.118 0.000 1.089 38 Q CA -0.534 55.285 55.803 0.026 0.000 0.901 38 Q CB 0.583 29.425 28.738 0.174 0.000 1.208 38 Q HN 0.329 nan 8.270 nan 0.000 0.529 39 K N 3.020 123.330 120.400 -0.151 0.000 2.344 39 K HA 0.119 4.439 4.320 0.000 0.000 0.260 39 K C -2.366 174.117 176.600 -0.195 0.000 0.988 39 K CA -1.209 54.950 56.287 -0.212 0.000 0.909 39 K CB 0.176 32.588 32.500 -0.146 0.000 0.968 39 K HN 0.502 nan 8.250 nan 0.000 0.505 40 P HA 0.127 nan 4.420 nan 0.000 0.287 40 P C 0.480 177.719 177.300 -0.102 0.000 1.294 40 P CA 0.100 63.072 63.100 -0.213 0.000 0.776 40 P CB 0.853 32.357 31.700 -0.327 0.000 0.889 41 G N 2.371 111.131 108.800 -0.066 0.000 2.328 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 41 G C 0.673 175.551 174.900 -0.037 0.000 1.014 41 G CA 0.173 45.250 45.100 -0.039 0.000 0.620 41 G HN 0.524 nan 8.290 nan 0.000 0.530 42 K N 0.783 121.156 120.400 -0.046 0.000 2.386 42 K HA 0.683 5.003 4.320 0.000 0.000 0.249 42 K C 0.609 177.189 176.600 -0.033 0.000 1.055 42 K CA 0.375 56.641 56.287 -0.035 0.000 0.930 42 K CB 0.526 33.004 32.500 -0.037 0.000 1.230 42 K HN 0.718 nan 8.250 nan 0.000 0.507 43 A N 1.633 124.441 122.820 -0.020 0.000 2.337 43 A HA 0.480 4.800 4.320 0.000 0.000 0.329 43 A C -2.396 175.202 177.584 0.022 0.000 1.146 43 A CA -1.705 50.325 52.037 -0.012 0.000 0.800 43 A CB 0.530 19.526 19.000 -0.008 0.000 1.220 43 A HN 0.339 nan 8.150 nan 0.000 0.472 44 P HA -0.023 nan 4.420 nan 0.000 0.261 44 P C -0.727 176.710 177.300 0.228 0.000 1.158 44 P CA 0.813 64.009 63.100 0.161 0.000 0.758 44 P CB 0.183 31.962 31.700 0.132 0.000 0.763 45 K N 2.351 122.867 120.400 0.193 0.000 2.345 45 K HA 0.359 4.679 4.320 0.000 0.000 0.255 45 K C -0.429 176.112 176.600 -0.098 0.000 0.934 45 K CA -1.216 55.104 56.287 0.055 0.000 0.801 45 K CB 1.643 34.133 32.500 -0.017 0.000 1.137 45 K HN 0.230 nan 8.250 nan 0.000 0.424 46 L N 4.156 125.174 121.223 -0.343 0.000 2.453 46 L HA 0.074 4.414 4.340 0.000 0.000 0.272 46 L C 0.251 176.873 176.870 -0.413 0.000 1.182 46 L CA 0.780 55.224 54.840 -0.660 0.000 0.858 46 L CB 0.282 41.897 42.059 -0.739 0.000 1.120 46 L HN 0.750 nan 8.230 nan 0.000 0.474 47 L N 4.554 125.550 121.223 -0.378 0.000 2.541 47 L HA 0.317 4.657 4.340 0.000 0.000 0.187 47 L C -0.185 176.544 176.870 -0.234 0.000 1.098 47 L CA -0.095 54.569 54.840 -0.293 0.000 0.846 47 L CB 0.085 41.954 42.059 -0.317 0.000 1.151 47 L HN 0.384 nan 8.230 nan 0.000 0.492 48 I N -0.813 119.667 120.570 -0.150 0.000 2.509 48 I HA 0.281 4.451 4.170 0.000 0.000 0.293 48 I C -0.875 175.169 176.117 -0.121 0.000 1.020 48 I CA -0.731 60.547 61.300 -0.035 0.000 1.088 48 I CB 1.338 39.463 38.000 0.209 0.000 1.267 48 I HN -0.020 nan 8.210 nan 0.000 0.430 49 Y N 2.418 122.742 120.300 0.040 0.000 2.352 49 Y HA 0.471 5.021 4.550 0.000 0.000 0.326 49 Y C 1.171 177.102 175.900 0.051 0.000 1.166 49 Y CA -0.631 57.480 58.100 0.019 0.000 1.182 49 Y CB 1.590 40.051 38.460 0.001 0.000 1.216 49 Y HN 0.768 nan 8.280 nan 0.000 0.474 50 A N 2.969 125.951 122.820 0.270 0.000 2.103 50 A HA -0.096 4.224 4.320 0.000 0.000 0.269 50 A C 1.395 179.089 177.584 0.184 0.000 1.346 50 A CA 1.086 53.209 52.037 0.144 0.000 0.755 50 A CB -1.896 17.117 19.000 0.021 0.000 1.146 50 A HN 2.026 nan 8.150 nan 0.000 0.330 51 A N -1.479 121.493 122.820 0.254 0.000 2.068 51 A HA -0.162 4.158 4.320 0.000 0.000 0.231 51 A C 1.622 179.376 177.584 0.284 0.000 0.430 51 A CA 2.557 54.813 52.037 0.365 0.000 1.105 51 A CB -2.187 17.057 19.000 0.407 0.000 1.437 51 A HN 2.790 nan 8.150 nan 0.000 0.706 52 S N -2.131 113.688 115.700 0.199 0.000 2.787 52 S HA 0.623 5.093 4.470 0.000 0.000 0.140 52 S C -0.568 174.104 174.600 0.119 0.000 1.240 52 S CA 0.553 58.840 58.200 0.145 0.000 1.163 52 S CB 0.238 63.505 63.200 0.112 0.000 1.652 52 S HN 1.621 nan 8.310 nan 0.000 0.443 53 S N 1.596 117.382 115.700 0.143 0.000 2.556 53 S HA 0.694 5.164 4.470 0.000 0.000 0.271 53 S C -1.147 173.537 174.600 0.139 0.000 1.135 53 S CA -0.890 57.391 58.200 0.135 0.000 0.858 53 S CB 1.681 64.975 63.200 0.156 0.000 1.114 53 S HN 0.630 nan 8.310 nan 0.000 0.468 54 L N 2.055 123.343 121.223 0.108 0.000 2.329 54 L HA 0.457 4.797 4.340 0.000 0.000 0.279 54 L C -0.646 176.252 176.870 0.048 0.000 1.014 54 L CA -0.874 54.005 54.840 0.066 0.000 0.814 54 L CB 1.656 43.755 42.059 0.066 0.000 1.257 54 L HN 0.580 nan 8.230 nan 0.000 0.424 55 Q N 2.530 122.307 119.800 -0.040 0.000 2.262 55 Q HA 0.034 4.374 4.340 0.000 0.000 0.272 55 Q C 0.174 176.173 176.000 -0.001 0.000 1.076 55 Q CA 0.191 55.958 55.803 -0.061 0.000 0.905 55 Q CB 0.866 29.488 28.738 -0.193 0.000 1.182 55 Q HN 0.568 nan 8.270 nan 0.000 0.390 56 S N 1.845 117.568 115.700 0.037 0.000 2.784 56 S HA 0.156 4.626 4.470 0.000 0.000 0.322 56 S C 1.181 175.792 174.600 0.020 0.000 1.234 56 S CA 1.134 59.355 58.200 0.035 0.000 1.064 56 S CB -0.308 62.917 63.200 0.042 0.000 0.787 56 S HN 0.890 nan 8.310 nan 0.000 0.506 57 G N 2.523 111.338 108.800 0.025 0.000 2.278 57 G HA2 -0.200 3.760 3.960 0.000 0.000 0.210 57 G HA3 -0.200 3.760 3.960 0.000 0.000 0.210 57 G C 0.142 175.063 174.900 0.035 0.000 1.000 57 G CA -0.103 45.011 45.100 0.025 0.000 0.635 57 G HN 1.520 nan 8.290 nan 0.000 0.495 58 V N 2.770 122.706 119.914 0.037 0.000 2.481 58 V HA 0.710 4.830 4.120 0.000 0.000 0.286 58 V C -1.564 174.611 176.094 0.135 0.000 1.042 58 V CA -1.831 60.513 62.300 0.074 0.000 0.928 58 V CB 1.102 32.929 31.823 0.006 0.000 0.986 58 V HN 0.147 nan 8.190 nan 0.000 0.462 59 P HA -0.035 nan 4.420 nan 0.000 0.271 59 P C 0.531 177.917 177.300 0.144 0.000 1.197 59 P CA 0.692 63.883 63.100 0.151 0.000 0.777 59 P CB 0.343 32.133 31.700 0.149 0.000 0.827 60 S N 0.911 116.648 115.700 0.062 0.000 2.593 60 S HA -0.015 4.455 4.470 0.000 0.000 0.217 60 S C 1.356 175.951 174.600 -0.009 0.000 0.966 60 S CA -0.142 58.082 58.200 0.040 0.000 0.914 60 S CB -0.520 62.693 63.200 0.021 0.000 0.776 60 S HN 0.532 nan 8.310 nan 0.000 0.523 61 R N -0.173 120.281 120.500 -0.077 0.000 2.153 61 R HA 0.209 4.549 4.340 0.000 0.000 0.218 61 R C -0.213 175.926 176.300 -0.269 0.000 1.072 61 R CA 0.127 56.105 56.100 -0.204 0.000 0.990 61 R CB -0.565 29.552 30.300 -0.303 0.000 0.889 61 R HN 0.399 nan 8.270 nan 0.000 0.452 62 F N 2.796 122.716 119.950 -0.051 0.000 2.472 62 F HA 0.153 4.680 4.527 0.000 0.000 0.364 62 F C 0.412 176.163 175.800 -0.081 0.000 1.090 62 F CA 0.177 58.128 58.000 -0.082 0.000 1.188 62 F CB 1.115 40.084 39.000 -0.052 0.000 1.105 62 F HN 0.170 nan 8.300 nan 0.000 0.536 63 S N 1.931 117.669 115.700 0.062 0.000 2.570 63 S HA 0.913 5.383 4.470 0.000 0.000 0.270 63 S C -0.744 173.828 174.600 -0.046 0.000 1.149 63 S CA -0.858 57.352 58.200 0.016 0.000 0.837 63 S CB 1.812 65.013 63.200 0.001 0.000 1.124 63 S HN 0.904 nan 8.310 nan 0.000 0.465 64 G N 0.415 109.224 108.800 0.015 0.000 2.719 64 G HA2 0.689 4.649 3.960 0.000 0.000 0.298 64 G HA3 0.689 4.649 3.960 0.000 0.000 0.298 64 G C -0.752 174.224 174.900 0.126 0.000 1.411 64 G CA -0.319 44.820 45.100 0.064 0.000 0.991 64 G HN 1.378 nan 8.290 nan 0.000 0.509 65 S N -0.063 115.714 115.700 0.128 0.000 2.810 65 S HA 0.946 5.416 4.470 0.000 0.000 0.315 65 S C 0.444 175.046 174.600 0.003 0.000 1.138 65 S CA -0.135 58.103 58.200 0.063 0.000 0.889 65 S CB 1.398 64.604 63.200 0.011 0.000 1.236 65 S HN 2.628 nan 8.310 nan 0.000 0.548 66 G N -0.214 108.526 108.800 -0.099 0.000 2.785 66 G HA2 0.239 4.199 3.960 0.000 0.000 0.685 66 G HA3 0.239 4.199 3.960 0.000 0.000 0.685 66 G C -0.343 174.265 174.900 -0.487 0.000 1.480 66 G CA -0.192 44.736 45.100 -0.285 0.000 0.915 66 G HN 1.791 nan 8.290 nan 0.000 0.576 67 S N 0.666 116.071 115.700 -0.491 0.000 2.626 67 S HA 0.828 5.298 4.470 0.000 0.000 0.275 67 S C 0.762 175.246 174.600 -0.193 0.000 1.175 67 S CA 1.202 59.223 58.200 -0.299 0.000 0.982 67 S CB 0.843 64.007 63.200 -0.060 0.000 1.093 67 S HN 2.877 nan 8.310 nan 0.000 0.472 68 G N 3.136 111.925 108.800 -0.018 0.000 2.163 68 G HA2 -0.127 3.833 3.960 0.000 0.000 0.207 68 G HA3 -0.127 3.833 3.960 0.000 0.000 0.207 68 G C 0.645 175.644 174.900 0.165 0.000 2.263 68 G CA 0.826 45.957 45.100 0.052 0.000 1.616 68 G HN 1.402 nan 8.290 nan 0.000 0.521 69 T N -0.220 114.382 114.554 0.079 0.000 3.080 69 T HA 0.328 4.678 4.350 0.000 0.000 0.280 69 T C -1.053 173.750 174.700 0.172 0.000 0.926 69 T CA 1.222 63.408 62.100 0.145 0.000 0.883 69 T CB 0.334 69.233 68.868 0.051 0.000 1.194 69 T HN 0.365 nan 8.240 nan 0.000 0.541 70 D N 0.596 120.988 120.400 -0.013 0.000 2.620 70 D HA 0.482 5.122 4.640 0.000 0.000 0.252 70 D C -1.467 174.678 176.300 -0.259 0.000 1.207 70 D CA -0.235 53.751 54.000 -0.022 0.000 0.884 70 D CB 1.073 41.832 40.800 -0.068 0.000 1.262 70 D HN 0.161 nan 8.370 nan 0.000 0.552 71 F N 0.441 120.458 119.950 0.111 0.000 2.593 71 F HA 0.564 5.091 4.527 0.000 0.000 0.320 71 F C 0.374 176.346 175.800 0.287 0.000 1.060 71 F CA -0.446 57.676 58.000 0.204 0.000 0.940 71 F CB 2.458 41.580 39.000 0.202 0.000 1.268 71 F HN -0.033 nan 8.300 nan 0.000 0.475 72 T N 2.415 117.271 114.554 0.503 0.000 3.071 72 T HA 0.485 4.835 4.350 0.000 0.000 0.311 72 T C -1.738 172.948 174.700 -0.024 0.000 1.042 72 T CA -0.416 61.816 62.100 0.220 0.000 1.028 72 T CB 1.652 70.563 68.868 0.071 0.000 1.068 72 T HN 0.433 nan 8.240 nan 0.000 0.451 73 L N 3.195 124.137 121.223 -0.469 0.000 2.294 73 L HA 0.652 4.992 4.340 0.000 0.000 0.283 73 L C -0.546 176.061 176.870 -0.439 0.000 1.015 73 L CA 0.066 54.400 54.840 -0.842 0.000 0.831 73 L CB 1.232 42.222 42.059 -1.782 0.000 1.217 73 L HN 0.727 nan 8.230 nan 0.000 0.420 74 T N 6.699 121.081 114.554 -0.288 0.000 2.893 74 T HA 0.487 4.837 4.350 0.000 0.000 0.324 74 T C 0.233 174.810 174.700 -0.205 0.000 1.082 74 T CA -0.136 61.844 62.100 -0.201 0.000 0.983 74 T CB 0.088 68.877 68.868 -0.131 0.000 1.005 74 T HN 0.400 nan 8.240 nan 0.000 0.475 75 I N 3.403 123.822 120.570 -0.252 0.000 2.421 75 I HA 0.075 4.245 4.170 0.000 0.000 0.291 75 I C 1.424 177.379 176.117 -0.269 0.000 1.089 75 I CA -0.094 61.001 61.300 -0.343 0.000 1.354 75 I CB 0.791 38.558 38.000 -0.389 0.000 1.413 75 I HN 0.620 nan 8.210 nan 0.000 0.513 76 S N 3.622 119.166 115.700 -0.260 0.000 2.685 76 S HA 0.152 4.622 4.470 0.000 0.000 0.240 76 S C 0.440 174.942 174.600 -0.163 0.000 0.967 76 S CA -0.087 58.008 58.200 -0.175 0.000 1.009 76 S CB -0.013 63.109 63.200 -0.130 0.000 0.776 76 S HN 0.707 nan 8.310 nan 0.000 0.467 77 S N 0.383 115.968 115.700 -0.192 0.000 3.033 77 S HA 0.115 4.585 4.470 0.000 0.000 0.138 77 S C -0.704 173.807 174.600 -0.148 0.000 0.720 77 S CA -0.742 57.373 58.200 -0.142 0.000 0.812 77 S CB -1.140 61.993 63.200 -0.112 0.000 1.509 77 S HN 0.417 nan 8.310 nan 0.000 0.561 78 L N 3.423 124.568 121.223 -0.129 0.000 2.554 78 L HA 0.294 4.634 4.340 0.000 0.000 0.293 78 L C 0.374 177.219 176.870 -0.043 0.000 1.252 78 L CA 1.651 56.435 54.840 -0.092 0.000 0.862 78 L CB 0.336 42.366 42.059 -0.047 0.000 1.113 78 L HN 0.666 nan 8.230 nan 0.000 0.510 79 Q N 5.463 125.266 119.800 0.004 0.000 2.433 79 Q HA 0.409 4.749 4.340 0.000 0.000 0.279 79 Q C -1.963 174.090 176.000 0.089 0.000 1.105 79 Q CA -1.602 54.222 55.803 0.036 0.000 0.815 79 Q CB 1.449 30.205 28.738 0.031 0.000 1.403 79 Q HN 0.388 nan 8.270 nan 0.000 0.435 80 P HA -0.154 nan 4.420 nan 0.000 0.223 80 P C 0.514 177.914 177.300 0.166 0.000 1.151 80 P CA 1.192 64.352 63.100 0.099 0.000 0.787 80 P CB 0.216 31.947 31.700 0.052 0.000 0.788 81 E N 0.130 120.416 120.200 0.144 0.000 2.533 81 E HA -0.092 4.258 4.350 0.000 0.000 0.201 81 E C -0.011 176.705 176.600 0.193 0.000 1.097 81 E CA 0.466 56.960 56.400 0.158 0.000 0.887 81 E CB -0.673 29.099 29.700 0.120 0.000 0.855 81 E HN 0.266 nan 8.360 nan 0.000 0.540 82 D N 0.840 121.388 120.400 0.247 0.000 2.479 82 D HA -0.006 4.634 4.640 0.000 0.000 0.218 82 D C -0.155 176.328 176.300 0.306 0.000 1.177 82 D CA -0.470 53.730 54.000 0.333 0.000 0.830 82 D CB -0.300 40.815 40.800 0.525 0.000 1.014 82 D HN 0.166 nan 8.370 nan 0.000 0.503 83 F N 3.358 123.376 119.950 0.112 0.000 2.447 83 F HA 0.286 4.813 4.527 0.000 0.000 0.339 83 F C -0.246 175.565 175.800 0.018 0.000 1.196 83 F CA -0.896 57.148 58.000 0.074 0.000 0.969 83 F CB -0.539 38.490 39.000 0.048 0.000 1.106 83 F HN 0.018 nan 8.300 nan 0.000 0.594 84 A N 3.511 126.252 122.820 -0.132 0.000 2.580 84 A HA 0.448 4.768 4.320 0.000 0.000 0.301 84 A C -0.390 177.000 177.584 -0.323 0.000 1.054 84 A CA -0.746 51.057 52.037 -0.389 0.000 0.751 84 A CB 0.238 18.928 19.000 -0.516 0.000 1.275 84 A HN 0.481 nan 8.150 nan 0.000 0.403 85 T N 2.850 117.246 114.554 -0.263 0.000 2.750 85 T HA 0.401 4.751 4.350 0.000 0.000 0.286 85 T C -0.505 174.039 174.700 -0.260 0.000 0.911 85 T CA 0.836 62.818 62.100 -0.196 0.000 1.130 85 T CB -0.839 67.938 68.868 -0.152 0.000 0.873 85 T HN 0.328 nan 8.240 nan 0.000 0.536 86 Y N 2.481 122.722 120.300 -0.098 0.000 2.316 86 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 86 Y C 0.142 176.028 175.900 -0.024 0.000 1.083 86 Y CA -0.763 57.359 58.100 0.038 0.000 1.206 86 Y CB 0.542 39.057 38.460 0.092 0.000 1.195 86 Y HN 0.555 nan 8.280 nan 0.000 0.497 87 Y N 1.198 121.766 120.300 0.447 0.000 2.549 87 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 87 Y C -0.217 175.825 175.900 0.236 0.000 1.053 87 Y CA -1.429 56.882 58.100 0.351 0.000 1.105 87 Y CB 1.606 40.276 38.460 0.349 0.000 1.258 87 Y HN 0.690 nan 8.280 nan 0.000 0.478 88 c N 1.278 119.869 118.600 -0.016 0.000 2.345 88 c HA 0.723 5.293 4.570 0.000 0.000 0.323 88 c C -0.813 172.947 174.090 -0.550 0.000 1.276 88 c CA -0.686 55.216 56.329 -0.712 0.000 1.543 88 c CB 0.578 42.279 42.510 -1.349 0.000 2.211 88 c HN 0.881 nan 8.230 nan 0.000 0.493 89 Q N 2.510 121.935 119.800 -0.624 0.000 2.356 89 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 89 Q C -0.977 174.770 176.000 -0.421 0.000 1.058 89 Q CA -0.152 55.256 55.803 -0.660 0.000 0.802 89 Q CB 1.958 30.006 28.738 -1.150 0.000 1.303 89 Q HN 0.925 nan 8.270 nan 0.000 0.444 90 Q N 0.992 120.598 119.800 -0.322 0.000 2.288 90 Q HA 0.258 4.598 4.340 0.000 0.000 0.258 90 Q C -0.145 175.800 176.000 -0.092 0.000 0.957 90 Q CA -0.155 55.524 55.803 -0.207 0.000 0.919 90 Q CB 1.667 30.299 28.738 -0.177 0.000 1.185 90 Q HN 0.417 nan 8.270 nan 0.000 0.408 91 S N 2.378 118.084 115.700 0.010 0.000 2.677 91 S HA 0.112 4.582 4.470 0.000 0.000 0.246 91 S C -0.244 174.266 174.600 -0.149 0.000 1.005 91 S CA -0.361 57.857 58.200 0.029 0.000 1.062 91 S CB -0.362 62.958 63.200 0.200 0.000 0.778 91 S HN 0.766 nan 8.310 nan 0.000 0.461 92 Y N 1.032 121.151 120.300 -0.301 0.000 2.331 92 Y HA 0.430 4.980 4.550 0.000 0.000 0.282 92 Y C 1.183 176.844 175.900 -0.398 0.000 1.140 92 Y CA 0.676 58.469 58.100 -0.512 0.000 1.198 92 Y CB -0.302 38.017 38.460 -0.235 0.000 1.159 92 Y HN 0.368 nan 8.280 nan 0.000 0.512 93 S N 0.018 115.657 115.700 -0.102 0.000 2.690 93 S HA 0.519 4.989 4.470 0.000 0.000 0.291 93 S C -0.447 174.099 174.600 -0.090 0.000 1.138 93 S CA -0.118 57.999 58.200 -0.139 0.000 1.013 93 S CB 0.834 64.032 63.200 -0.002 0.000 1.053 93 S HN 0.447 nan 8.310 nan 0.000 0.539 94 T N 1.072 115.575 114.554 -0.086 0.000 2.859 94 T HA 0.605 4.955 4.350 0.000 0.000 0.281 94 T C -2.808 171.872 174.700 -0.034 0.000 1.005 94 T CA -1.830 60.238 62.100 -0.054 0.000 1.025 94 T CB 0.832 69.666 68.868 -0.058 0.000 0.977 94 T HN 0.552 nan 8.240 nan 0.000 0.458 95 P HA 0.030 nan 4.420 nan 0.000 0.252 95 P C -0.196 177.098 177.300 -0.009 0.000 1.183 95 P CA -0.100 62.992 63.100 -0.013 0.000 0.973 95 P CB -0.149 31.546 31.700 -0.009 0.000 0.990 96 N N 2.360 121.053 118.700 -0.013 0.000 2.353 96 N HA 0.051 4.791 4.740 0.000 0.000 0.248 96 N C 0.365 175.879 175.510 0.006 0.000 1.240 96 N CA 0.735 53.774 53.050 -0.018 0.000 0.862 96 N CB 0.361 38.834 38.487 -0.023 0.000 1.086 96 N HN 0.406 nan 8.380 nan 0.000 0.453 97 T N -0.645 113.890 114.554 -0.032 0.000 2.879 97 T HA 0.457 4.807 4.350 0.000 0.000 0.290 97 T C -0.212 174.459 174.700 -0.048 0.000 0.993 97 T CA -0.761 61.346 62.100 0.011 0.000 0.975 97 T CB 0.448 69.316 68.868 -0.000 0.000 0.981 97 T HN 0.132 nan 8.240 nan 0.000 0.439 98 F N 1.688 121.555 119.950 -0.139 0.000 2.403 98 F HA 0.582 5.109 4.527 0.000 0.000 0.320 98 F C 1.743 177.511 175.800 -0.053 0.000 1.176 98 F CA 0.419 58.338 58.000 -0.135 0.000 1.206 98 F CB 0.451 39.327 39.000 -0.206 0.000 1.235 98 F HN 0.904 nan 8.300 nan 0.000 0.565 99 G N 0.528 109.437 108.800 0.182 0.000 2.679 99 G HA2 0.192 4.152 3.960 0.000 0.000 0.158 99 G HA3 0.192 4.152 3.960 0.000 0.000 0.158 99 G C 0.182 175.248 174.900 0.277 0.000 1.702 99 G CA 0.497 45.701 45.100 0.173 0.000 1.041 99 G HN 0.601 nan 8.290 nan 0.000 0.507 100 Q N -1.043 118.928 119.800 0.285 0.000 1.859 100 Q HA 0.348 4.688 4.340 0.000 0.000 0.180 100 Q C 0.417 176.518 176.000 0.167 0.000 0.765 100 Q CA 0.721 56.698 55.803 0.290 0.000 0.888 100 Q CB 0.093 28.924 28.738 0.154 0.000 1.230 100 Q HN 2.071 nan 8.270 nan 0.000 0.402 101 G N 0.808 109.613 108.800 0.008 0.000 2.663 101 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 101 G C -0.981 173.834 174.900 -0.142 0.000 1.246 101 G CA -0.317 44.537 45.100 -0.410 0.000 0.795 101 G HN 0.126 nan 8.290 nan 0.000 0.627 102 T N 1.733 116.217 114.554 -0.116 0.000 2.864 102 T HA 0.427 4.777 4.350 0.000 0.000 0.299 102 T C 0.269 174.996 174.700 0.045 0.000 1.011 102 T CA -0.604 61.508 62.100 0.020 0.000 0.975 102 T CB 1.320 70.243 68.868 0.093 0.000 0.962 102 T HN 0.630 nan 8.240 nan 0.000 0.448 103 K N 3.512 123.931 120.400 0.031 0.000 2.336 103 K HA 0.291 4.611 4.320 0.000 0.000 0.290 103 K C -0.430 176.250 176.600 0.133 0.000 1.067 103 K CA -0.210 56.114 56.287 0.061 0.000 0.962 103 K CB 0.284 32.818 32.500 0.056 0.000 1.008 103 K HN 0.337 nan 8.250 nan 0.000 0.467 104 V N 4.332 124.372 119.914 0.211 0.000 2.385 104 V HA 0.086 4.206 4.120 0.000 0.000 0.269 104 V C -0.142 176.113 176.094 0.267 0.000 1.043 104 V CA -0.390 62.059 62.300 0.249 0.000 0.906 104 V CB 1.107 33.155 31.823 0.375 0.000 0.995 104 V HN 0.644 nan 8.190 nan 0.000 0.467 105 E N 4.789 125.102 120.200 0.190 0.000 2.101 105 E HA 0.427 4.777 4.350 0.000 0.000 0.260 105 E C -0.234 176.422 176.600 0.093 0.000 0.897 105 E CA -0.283 56.216 56.400 0.165 0.000 0.744 105 E CB 0.646 30.411 29.700 0.108 0.000 1.140 105 E HN 0.450 nan 8.360 nan 0.000 0.419 106 I N 0.000 120.619 120.570 0.082 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.325 61.300 0.042 0.000 1.566 106 I CB 0.000 38.035 38.000 0.059 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494