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 2a9n_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQPXSSVS AAPGQKVTIS cSGSTXSNIG NXXXXXNYVS WYQQHPGKAP DATA SEQUENCE KLMIYDXXXX XXXXVSKRPS GVPDRFSGSK SGXXNSASLD ISGLQSEDEA DATA SEQUENCE DYYcAAWDDS XXXXXXXXXX XXXXXXXXXX XLSEFLFGTG TKLTVLG 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 0.000 176.075 176.094 -0.032 0.000 1.182 3 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 3 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 4 L N 2.276 123.475 121.223 -0.039 0.000 2.367 4 L HA 0.542 4.881 4.340 -0.002 0.000 0.275 4 L C 0.483 177.359 176.870 0.010 0.000 1.129 4 L CA 0.041 54.861 54.840 -0.033 0.000 0.839 4 L CB 1.070 43.085 42.059 -0.074 0.000 1.133 4 L HN 0.930 nan 8.230 nan 0.000 0.453 5 T N 0.497 115.060 114.554 0.014 0.000 2.771 5 T HA 0.567 4.917 4.350 -0.002 0.000 0.281 5 T C -0.395 174.338 174.700 0.054 0.000 0.982 5 T CA -0.896 61.225 62.100 0.036 0.000 0.978 5 T CB 1.695 70.579 68.868 0.027 0.000 0.930 5 T HN 0.602 nan 8.240 nan 0.000 0.447 6 Q N 2.516 122.360 119.800 0.074 0.000 2.399 6 Q HA 0.565 4.904 4.340 -0.002 0.000 0.276 6 Q C -2.408 173.635 176.000 0.072 0.000 1.098 6 Q CA -2.492 53.368 55.803 0.095 0.000 0.827 6 Q CB 1.643 30.462 28.738 0.135 0.000 1.386 6 Q HN 0.498 nan 8.270 nan 0.000 0.443 10 S N 1.116 116.833 115.700 0.027 0.000 2.560 10 S HA 0.693 5.163 4.470 -0.002 0.000 0.283 10 S C -1.025 173.587 174.600 0.019 0.000 1.141 10 S CA -0.462 57.754 58.200 0.026 0.000 0.902 10 S CB 1.844 65.058 63.200 0.025 0.000 1.104 10 S HN 1.188 nan 8.310 nan 0.000 0.454 11 V N -0.823 119.101 119.914 0.016 0.000 3.001 11 V HA 1.026 5.145 4.120 -0.002 0.000 0.314 11 V C -0.594 175.500 176.094 0.001 0.000 1.099 11 V CA -0.528 61.772 62.300 0.001 0.000 0.989 11 V CB 1.736 33.548 31.823 -0.019 0.000 1.040 11 V HN 1.031 nan 8.190 nan 0.000 0.434 12 S N 1.286 116.982 115.700 -0.007 0.000 2.569 12 S HA 1.026 5.495 4.470 -0.002 0.000 0.280 12 S C -0.276 174.313 174.600 -0.017 0.000 1.111 12 S CA -0.047 58.150 58.200 -0.005 0.000 0.887 12 S CB 1.649 64.850 63.200 0.002 0.000 1.095 12 S HN 1.874 nan 8.310 nan 0.000 0.476 13 A N 0.877 123.687 122.820 -0.017 0.000 2.564 13 A HA 0.920 5.239 4.320 -0.002 0.000 0.291 13 A C -1.420 176.153 177.584 -0.019 0.000 1.102 13 A CA -0.446 51.576 52.037 -0.025 0.000 0.660 13 A CB 0.452 19.426 19.000 -0.044 0.000 1.283 13 A HN 1.242 nan 8.150 nan 0.000 0.430 14 A N 0.493 123.299 122.820 -0.022 0.000 2.294 14 A HA 0.883 5.202 4.320 -0.002 0.000 0.330 14 A C -2.750 174.820 177.584 -0.023 0.000 1.133 14 A CA -1.899 50.128 52.037 -0.017 0.000 0.836 14 A CB 0.107 19.098 19.000 -0.015 0.000 1.190 14 A HN 0.508 nan 8.150 nan 0.000 0.492 15 P HA 0.225 nan 4.420 nan 0.000 0.265 15 P C 1.010 178.293 177.300 -0.028 0.000 1.187 15 P CA 1.870 64.958 63.100 -0.021 0.000 0.766 15 P CB 0.606 32.300 31.700 -0.010 0.000 0.820 16 G N 0.745 109.522 108.800 -0.038 0.000 2.241 16 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 16 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 16 G C 0.584 175.452 174.900 -0.053 0.000 0.998 16 G CA -0.130 44.945 45.100 -0.042 0.000 0.621 16 G HN 0.515 nan 8.290 nan 0.000 0.519 17 Q N 0.038 119.805 119.800 -0.056 0.000 2.618 17 Q HA 0.602 4.941 4.340 -0.002 0.000 0.194 17 Q C 0.350 176.298 176.000 -0.087 0.000 1.131 17 Q CA 0.249 56.015 55.803 -0.062 0.000 0.910 17 Q CB 0.233 28.940 28.738 -0.052 0.000 3.508 17 Q HN 0.481 nan 8.270 nan 0.000 0.473 18 K N 0.389 120.733 120.400 -0.092 0.000 2.616 18 K HA 0.325 4.644 4.320 -0.002 0.000 0.255 18 K C -1.306 175.222 176.600 -0.121 0.000 0.995 18 K CA -0.267 55.949 56.287 -0.119 0.000 0.860 18 K CB 1.116 33.554 32.500 -0.103 0.000 1.264 18 K HN 0.375 nan 8.250 nan 0.000 0.451 19 V N -0.161 119.657 119.914 -0.160 0.000 2.850 19 V HA 0.730 4.849 4.120 -0.002 0.000 0.315 19 V C -0.459 175.524 176.094 -0.185 0.000 1.064 19 V CA -0.510 61.696 62.300 -0.156 0.000 0.979 19 V CB 1.776 33.497 31.823 -0.169 0.000 1.039 19 V HN 0.708 nan 8.190 nan 0.000 0.452 20 T N 3.798 118.260 114.554 -0.153 0.000 3.008 20 T HA 0.546 4.895 4.350 -0.002 0.000 0.328 20 T C -0.391 174.231 174.700 -0.130 0.000 1.020 20 T CA -0.015 61.991 62.100 -0.157 0.000 1.043 20 T CB 0.500 69.304 68.868 -0.106 0.000 1.010 20 T HN 0.600 nan 8.240 nan 0.000 0.466 21 I N 3.742 124.198 120.570 -0.191 0.000 2.337 21 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 21 I C 0.838 176.970 176.117 0.026 0.000 1.046 21 I CA -0.279 60.965 61.300 -0.094 0.000 1.324 21 I CB 0.818 38.731 38.000 -0.145 0.000 1.409 21 I HN 0.561 nan 8.210 nan 0.000 0.494 22 S N 5.563 121.335 115.700 0.121 0.000 2.462 22 S HA 0.433 4.902 4.470 -0.002 0.000 0.294 22 S C -0.556 174.198 174.600 0.256 0.000 1.144 22 S CA -0.807 57.501 58.200 0.179 0.000 1.088 22 S CB 1.496 64.752 63.200 0.093 0.000 1.009 22 S HN 0.719 nan 8.310 nan 0.000 0.484 23 c N 4.898 123.682 118.600 0.306 0.000 2.293 23 c HA 0.805 5.374 4.570 -0.002 0.000 0.323 23 c C 0.031 174.165 174.090 0.074 0.000 1.240 23 c CA -0.273 56.151 56.329 0.158 0.000 1.497 23 c CB -0.441 42.064 42.510 -0.008 0.000 2.171 23 c HN 1.028 nan 8.230 nan 0.000 0.465 24 S N 4.490 120.216 115.700 0.043 0.000 2.500 24 S HA 0.916 5.385 4.470 -0.002 0.000 0.301 24 S C 0.057 174.654 174.600 -0.004 0.000 1.092 24 S CA 0.101 58.315 58.200 0.023 0.000 1.030 24 S CB 1.798 65.016 63.200 0.030 0.000 1.031 24 S HN 1.182 nan 8.310 nan 0.000 0.483 25 G N 1.419 110.209 108.800 -0.017 0.000 3.420 25 G HA2 0.742 4.701 3.960 -0.002 0.000 0.183 25 G HA3 0.742 4.701 3.960 -0.002 0.000 0.183 25 G C -0.245 174.639 174.900 -0.028 0.000 1.315 25 G CA 0.129 45.209 45.100 -0.033 0.000 0.958 25 G HN 1.609 nan 8.290 nan 0.000 0.745 26 S N -1.620 114.058 115.700 -0.037 0.000 2.688 26 S HA 0.639 5.108 4.470 -0.002 0.000 0.275 26 S C -0.128 174.453 174.600 -0.032 0.000 1.175 26 S CA 0.352 58.533 58.200 -0.032 0.000 0.818 26 S CB 1.055 64.232 63.200 -0.038 0.000 1.157 26 S HN 0.670 nan 8.310 nan 0.000 0.482 30 N N 1.786 120.441 118.700 -0.074 0.000 2.531 30 N HA 0.311 5.050 4.740 -0.002 0.000 0.223 30 N C 1.494 176.971 175.510 -0.056 0.000 1.023 30 N CA 0.099 53.093 53.050 -0.092 0.000 1.124 30 N CB -0.035 38.360 38.487 -0.154 0.000 1.427 30 N HN 0.226 nan 8.380 nan 0.000 0.558 31 I N 1.644 122.177 120.570 -0.061 0.000 2.353 31 I HA -0.063 4.106 4.170 -0.002 0.000 0.248 31 I C 2.488 178.598 176.117 -0.012 0.000 1.119 31 I CA 0.987 62.261 61.300 -0.042 0.000 1.417 31 I CB -0.449 37.521 38.000 -0.050 0.000 1.078 31 I HN 0.342 nan 8.210 nan 0.000 0.421 32 G N 0.882 109.674 108.800 -0.014 0.000 2.442 32 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 32 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 32 G C 0.916 175.811 174.900 -0.008 0.000 1.141 32 G CA 0.556 45.653 45.100 -0.006 0.000 0.763 32 G HN 0.297 nan 8.290 nan 0.000 0.554 40 Y N 0.700 121.044 120.300 0.073 0.000 2.810 40 Y HA 0.061 4.610 4.550 -0.002 0.000 0.332 40 Y C 0.774 176.713 175.900 0.064 0.000 1.243 40 Y CA 0.284 58.432 58.100 0.079 0.000 1.537 40 Y CB 0.300 38.827 38.460 0.111 0.000 1.265 40 Y HN 0.198 nan 8.280 nan 0.000 0.572 41 V N 4.049 124.096 119.914 0.221 0.000 2.769 41 V HA 0.755 4.874 4.120 -0.002 0.000 0.312 41 V C -0.806 175.318 176.094 0.051 0.000 1.058 41 V CA -0.480 61.852 62.300 0.054 0.000 0.952 41 V CB 2.043 33.846 31.823 -0.034 0.000 1.019 41 V HN 0.856 nan 8.190 nan 0.000 0.445 42 S N 3.905 119.575 115.700 -0.050 0.000 2.541 42 S HA 0.693 5.162 4.470 -0.002 0.000 0.280 42 S C -1.641 172.811 174.600 -0.246 0.000 1.112 42 S CA -0.766 57.414 58.200 -0.034 0.000 0.925 42 S CB 1.257 64.505 63.200 0.081 0.000 1.067 42 S HN 0.627 nan 8.310 nan 0.000 0.479 43 W N 1.119 122.308 121.300 -0.186 0.000 2.551 43 W HA 0.687 5.346 4.660 -0.002 0.000 0.330 43 W C -0.982 175.296 176.519 -0.401 0.000 1.063 43 W CA -0.592 56.697 57.345 -0.093 0.000 1.222 43 W CB 0.850 30.341 29.460 0.052 0.000 1.349 43 W HN 0.660 nan 8.180 nan 0.000 0.536 44 Y N 0.849 121.446 120.300 0.495 0.000 2.509 44 Y HA 0.427 4.976 4.550 -0.002 0.000 0.341 44 Y C 0.100 176.142 175.900 0.237 0.000 1.038 44 Y CA -1.388 56.913 58.100 0.336 0.000 1.089 44 Y CB 1.845 40.504 38.460 0.332 0.000 1.241 44 Y HN 0.341 nan 8.280 nan 0.000 0.468 45 Q N 2.030 121.910 119.800 0.133 0.000 2.377 45 Q HA 0.483 4.822 4.340 -0.002 0.000 0.271 45 Q C -1.657 174.216 176.000 -0.212 0.000 1.077 45 Q CA -0.882 54.746 55.803 -0.290 0.000 0.820 45 Q CB 2.170 30.662 28.738 -0.411 0.000 1.347 45 Q HN 0.808 nan 8.270 nan 0.000 0.444 46 Q N 2.961 122.551 119.800 -0.350 0.000 2.526 46 Q HA 0.204 4.543 4.340 -0.002 0.000 0.238 46 Q C -1.511 174.344 176.000 -0.241 0.000 0.866 46 Q CA -0.524 55.160 55.803 -0.198 0.000 0.801 46 Q CB 0.985 29.738 28.738 0.025 0.000 1.380 46 Q HN 0.772 nan 8.270 nan 0.000 0.446 47 H N 2.681 121.733 119.070 -0.029 0.000 2.815 47 H HA 0.171 4.726 4.556 -0.002 0.000 0.350 47 H C -2.171 173.160 175.328 0.004 0.000 1.080 47 H CA -1.423 54.618 56.048 -0.010 0.000 1.433 47 H CB 0.197 29.958 29.762 -0.002 0.000 1.432 47 H HN 0.373 nan 8.280 nan 0.000 0.592 48 P HA -0.040 nan 4.420 nan 0.000 0.261 48 P C 1.115 178.455 177.300 0.068 0.000 1.183 48 P CA 1.414 64.560 63.100 0.077 0.000 0.761 48 P CB 0.328 32.067 31.700 0.064 0.000 0.785 49 G N 2.658 111.485 108.800 0.045 0.000 2.317 49 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.227 49 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.227 49 G C 0.165 175.083 174.900 0.029 0.000 1.042 49 G CA -0.134 44.984 45.100 0.030 0.000 0.623 49 G HN 0.544 nan 8.290 nan 0.000 0.509 50 K N 1.080 121.511 120.400 0.051 0.000 2.098 50 K HA 0.728 5.047 4.320 -0.002 0.000 0.244 50 K C 0.667 177.284 176.600 0.028 0.000 1.014 50 K CA -0.100 56.216 56.287 0.049 0.000 0.917 50 K CB 1.220 33.775 32.500 0.092 0.000 1.072 50 K HN 0.565 nan 8.250 nan 0.000 0.477 51 A N 1.963 124.794 122.820 0.018 0.000 2.351 51 A HA 0.351 4.670 4.320 -0.002 0.000 0.257 51 A C -2.197 175.391 177.584 0.007 0.000 1.087 51 A CA -1.232 50.802 52.037 -0.004 0.000 0.798 51 A CB -0.439 18.556 19.000 -0.008 0.000 1.033 51 A HN 0.423 nan 8.150 nan 0.000 0.488 52 P HA 0.293 nan 4.420 nan 0.000 0.270 52 P C -0.673 176.681 177.300 0.089 0.000 1.223 52 P CA -0.106 63.014 63.100 0.032 0.000 0.785 52 P CB 0.420 32.110 31.700 -0.017 0.000 0.923 53 K N 1.616 122.101 120.400 0.141 0.000 2.427 53 K HA 0.374 4.693 4.320 -0.002 0.000 0.252 53 K C -1.074 175.644 176.600 0.197 0.000 0.931 53 K CA -0.801 55.565 56.287 0.133 0.000 0.793 53 K CB 1.150 33.679 32.500 0.048 0.000 1.211 53 K HN 0.329 nan 8.250 nan 0.000 0.426 54 L N 6.528 127.859 121.223 0.180 0.000 2.361 54 L HA 0.095 4.434 4.340 -0.002 0.000 0.278 54 L C 0.210 177.072 176.870 -0.013 0.000 1.113 54 L CA 0.119 55.007 54.840 0.080 0.000 0.849 54 L CB 0.811 42.937 42.059 0.110 0.000 1.155 54 L HN 0.977 nan 8.230 nan 0.000 0.452 55 M N 5.790 125.345 119.600 -0.076 0.000 2.858 55 M HA 0.287 4.767 4.480 -0.002 0.000 0.255 55 M C 0.413 176.692 176.300 -0.035 0.000 1.336 55 M CA 0.911 56.143 55.300 -0.114 0.000 1.220 55 M CB 0.244 32.737 32.600 -0.178 0.000 1.252 55 M HN 0.415 nan 8.290 nan 0.000 0.538 56 I N 0.485 121.074 120.570 0.032 0.000 2.569 56 I HA 0.291 4.460 4.170 -0.002 0.000 0.290 56 I C -1.461 174.731 176.117 0.126 0.000 1.088 56 I CA -1.022 60.324 61.300 0.077 0.000 1.047 56 I CB 2.569 40.646 38.000 0.127 0.000 1.237 56 I HN 0.182 nan 8.210 nan 0.000 0.421 57 Y N 3.542 123.835 120.300 -0.012 0.000 2.576 57 Y HA 0.732 5.282 4.550 -0.001 0.000 0.346 57 Y C -0.474 175.360 175.900 -0.111 0.000 1.018 57 Y CA -1.033 57.037 58.100 -0.051 0.000 1.050 57 Y CB 0.998 39.416 38.460 -0.070 0.000 1.280 57 Y HN 0.606 nan 8.280 nan 0.000 0.474 68 S N -0.775 114.896 115.700 -0.048 0.000 2.960 68 S HA 0.416 4.885 4.470 -0.002 0.000 0.256 68 S C 0.035 174.539 174.600 -0.159 0.000 1.017 68 S CA -0.478 57.682 58.200 -0.066 0.000 1.144 68 S CB 0.276 63.458 63.200 -0.030 0.000 1.109 68 S HN 0.512 nan 8.310 nan 0.000 0.638 69 K N 1.641 121.838 120.400 -0.338 0.000 2.139 69 K HA 0.683 5.002 4.320 -0.002 0.000 0.243 69 K C -0.467 175.888 176.600 -0.408 0.000 0.983 69 K CA -0.840 55.166 56.287 -0.468 0.000 0.890 69 K CB 1.030 33.004 32.500 -0.876 0.000 1.090 69 K HN 0.347 nan 8.250 nan 0.000 0.445 70 R N 0.633 121.002 120.500 -0.218 0.000 2.604 70 R HA 0.412 4.751 4.340 -0.002 0.000 0.281 70 R C -2.817 173.542 176.300 0.099 0.000 1.020 70 R CA -1.955 54.125 56.100 -0.034 0.000 0.899 70 R CB 0.775 31.068 30.300 -0.011 0.000 1.205 70 R HN 0.419 nan 8.270 nan 0.000 0.450 71 P HA 0.076 nan 4.420 nan 0.000 0.273 71 P C -0.437 176.911 177.300 0.081 0.000 1.250 71 P CA -0.426 62.772 63.100 0.163 0.000 0.793 71 P CB 0.621 32.393 31.700 0.119 0.000 1.011 72 S N -0.463 115.275 115.700 0.064 0.000 2.558 72 S HA 0.318 4.787 4.470 -0.002 0.000 0.288 72 S C 1.355 175.976 174.600 0.035 0.000 1.318 72 S CA 1.034 59.260 58.200 0.043 0.000 1.056 72 S CB -0.648 62.573 63.200 0.034 0.000 0.853 72 S HN 0.962 nan 8.310 nan 0.000 0.505 73 G N 1.464 110.284 108.800 0.033 0.000 2.176 73 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.252 73 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.252 73 G C -0.146 174.773 174.900 0.031 0.000 1.024 73 G CA -0.007 45.112 45.100 0.032 0.000 0.755 73 G HN 0.712 nan 8.290 nan 0.000 0.507 74 V N 2.130 122.063 119.914 0.030 0.000 2.384 74 V HA 0.471 4.590 4.120 -0.002 0.000 0.287 74 V C -1.430 174.711 176.094 0.077 0.000 1.020 74 V CA -1.687 60.625 62.300 0.019 0.000 0.850 74 V CB 1.782 33.586 31.823 -0.032 0.000 0.987 74 V HN 0.242 nan 8.190 nan 0.000 0.436 75 P HA 0.046 nan 4.420 nan 0.000 0.262 75 P C 0.138 177.552 177.300 0.191 0.000 1.182 75 P CA -0.005 63.196 63.100 0.170 0.000 0.761 75 P CB 0.527 32.363 31.700 0.226 0.000 0.795 76 D N 2.982 123.444 120.400 0.103 0.000 2.384 76 D HA -0.190 4.449 4.640 -0.002 0.000 0.222 76 D C 1.262 177.592 176.300 0.051 0.000 0.976 76 D CA 0.736 54.780 54.000 0.073 0.000 0.915 76 D CB -0.542 40.278 40.800 0.032 0.000 0.896 76 D HN 0.495 nan 8.370 nan 0.000 0.523 77 R N -0.769 119.752 120.500 0.036 0.000 2.339 77 R HA 0.082 4.421 4.340 -0.002 0.000 0.199 77 R C -0.289 175.875 176.300 -0.227 0.000 1.018 77 R CA 0.095 56.140 56.100 -0.092 0.000 1.036 77 R CB -0.642 29.579 30.300 -0.131 0.000 0.899 77 R HN 0.057 nan 8.270 nan 0.000 0.473 78 F N 0.720 120.630 119.950 -0.067 0.000 2.410 78 F HA 0.388 4.914 4.527 -0.001 0.000 0.349 78 F C 0.142 175.872 175.800 -0.117 0.000 1.117 78 F CA -0.324 57.613 58.000 -0.104 0.000 1.104 78 F CB 1.987 40.946 39.000 -0.068 0.000 1.122 78 F HN -0.119 nan 8.300 nan 0.000 0.483 79 S N 1.517 117.205 115.700 -0.019 0.000 2.575 79 S HA 0.733 5.202 4.470 -0.002 0.000 0.278 79 S C -0.293 174.233 174.600 -0.124 0.000 1.139 79 S CA -0.800 57.362 58.200 -0.063 0.000 0.954 79 S CB 1.682 64.833 63.200 -0.081 0.000 1.054 79 S HN 0.863 nan 8.310 nan 0.000 0.483 80 G N 1.302 110.052 108.800 -0.083 0.000 2.448 80 G HA2 0.736 4.695 3.960 -0.002 0.000 0.324 80 G HA3 0.736 4.695 3.960 -0.002 0.000 0.324 80 G C -0.600 174.307 174.900 0.011 0.000 1.203 80 G CA -0.476 44.587 45.100 -0.061 0.000 0.954 80 G HN 0.871 nan 8.290 nan 0.000 0.480 81 S N 0.177 115.916 115.700 0.065 0.000 2.688 81 S HA 0.828 5.297 4.470 -0.002 0.000 0.275 81 S C -1.171 173.504 174.600 0.125 0.000 1.175 81 S CA -0.827 57.417 58.200 0.073 0.000 0.818 81 S CB 2.306 65.523 63.200 0.029 0.000 1.157 81 S HN 0.901 nan 8.310 nan 0.000 0.482 82 K N -0.193 120.263 120.400 0.094 0.000 2.546 82 K HA 0.616 4.935 4.320 -0.002 0.000 0.264 82 K C -1.969 174.669 176.600 0.062 0.000 0.937 82 K CA -0.371 55.973 56.287 0.095 0.000 0.833 82 K CB 2.033 34.594 32.500 0.101 0.000 1.378 82 K HN 0.750 nan 8.250 nan 0.000 0.432 83 S N 2.413 118.146 115.700 0.055 0.000 2.387 83 S HA 0.575 5.044 4.470 -0.002 0.000 0.211 83 S C -0.543 174.075 174.600 0.031 0.000 1.055 83 S CA 0.485 58.707 58.200 0.037 0.000 1.133 83 S CB 0.239 63.458 63.200 0.031 0.000 1.235 83 S HN 1.264 nan 8.310 nan 0.000 0.425 88 S N -0.830 114.887 115.700 0.028 0.000 2.586 88 S HA 0.740 5.209 4.470 -0.002 0.000 0.296 88 S C -0.805 173.846 174.600 0.084 0.000 1.120 88 S CA -0.831 57.397 58.200 0.046 0.000 0.927 88 S CB 1.520 64.749 63.200 0.048 0.000 1.114 88 S HN 0.252 nan 8.310 nan 0.000 0.453 89 A N 1.772 124.668 122.820 0.127 0.000 2.261 89 A HA 0.974 5.293 4.320 -0.002 0.000 0.323 89 A C 0.113 177.916 177.584 0.365 0.000 1.107 89 A CA -0.899 51.278 52.037 0.234 0.000 0.883 89 A CB 1.525 20.680 19.000 0.259 0.000 1.251 89 A HN 1.374 nan 8.150 nan 0.000 0.502 90 S N -1.057 114.885 115.700 0.405 0.000 2.566 90 S HA 0.498 4.967 4.470 -0.002 0.000 0.273 90 S C -1.660 172.827 174.600 -0.189 0.000 1.157 90 S CA -0.432 57.881 58.200 0.189 0.000 0.938 90 S CB 1.010 64.245 63.200 0.058 0.000 1.087 90 S HN 0.916 nan 8.310 nan 0.000 0.474 91 L N 3.510 124.291 121.223 -0.737 0.000 2.309 91 L HA 0.755 5.094 4.340 -0.002 0.000 0.282 91 L C -1.076 175.478 176.870 -0.528 0.000 1.036 91 L CA 0.152 54.382 54.840 -1.017 0.000 0.806 91 L CB 1.477 42.513 42.059 -1.706 0.000 1.220 91 L HN 0.560 nan 8.230 nan 0.000 0.429 92 D N 4.352 124.515 120.400 -0.394 0.000 2.620 92 D HA 0.468 5.107 4.640 -0.002 0.000 0.252 92 D C -0.997 175.098 176.300 -0.341 0.000 1.207 92 D CA 0.150 53.973 54.000 -0.296 0.000 0.884 92 D CB 1.273 41.952 40.800 -0.202 0.000 1.262 92 D HN 0.400 nan 8.370 nan 0.000 0.552 93 I N 2.231 122.567 120.570 -0.390 0.000 2.428 93 I HA 0.241 4.410 4.170 -0.002 0.000 0.279 93 I C 0.153 176.068 176.117 -0.336 0.000 1.040 93 I CA -0.809 60.187 61.300 -0.507 0.000 1.171 93 I CB 1.069 38.678 38.000 -0.652 0.000 1.312 93 I HN 0.213 nan 8.210 nan 0.000 0.470 94 S N 3.665 119.200 115.700 -0.275 0.000 2.525 94 S HA 0.650 5.119 4.470 -0.002 0.000 0.278 94 S C 0.904 175.399 174.600 -0.175 0.000 1.234 94 S CA 0.166 58.255 58.200 -0.185 0.000 1.058 94 S CB 1.524 64.642 63.200 -0.137 0.000 0.983 94 S HN 1.140 nan 8.310 nan 0.000 0.495 95 G N 1.419 110.140 108.800 -0.132 0.000 2.204 95 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.244 95 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.244 95 G C -0.173 174.660 174.900 -0.112 0.000 1.062 95 G CA -0.125 44.913 45.100 -0.104 0.000 0.798 95 G HN 1.211 nan 8.290 nan 0.000 0.496 96 L N 0.019 121.167 121.223 -0.127 0.000 2.605 96 L HA 0.263 4.602 4.340 -0.002 0.000 0.296 96 L C 0.605 177.441 176.870 -0.057 0.000 1.255 96 L CA 0.961 55.732 54.840 -0.115 0.000 0.879 96 L CB 0.439 42.440 42.059 -0.097 0.000 1.124 96 L HN 0.482 nan 8.230 nan 0.000 0.507 97 Q N 2.034 121.819 119.800 -0.025 0.000 2.496 97 Q HA 0.346 4.686 4.340 -0.002 0.000 0.286 97 Q C 0.909 176.936 176.000 0.046 0.000 1.103 97 Q CA 0.095 55.907 55.803 0.015 0.000 0.813 97 Q CB 1.636 30.394 28.738 0.033 0.000 1.444 97 Q HN 0.772 nan 8.270 nan 0.000 0.443 98 S N -0.427 115.301 115.700 0.047 0.000 2.428 98 S HA -0.157 4.312 4.470 -0.002 0.000 0.230 98 S C 1.288 175.940 174.600 0.087 0.000 1.014 98 S CA 1.351 59.584 58.200 0.055 0.000 0.957 98 S CB -0.116 63.106 63.200 0.036 0.000 0.784 98 S HN 0.683 nan 8.310 nan 0.000 0.499 99 E N 1.963 122.225 120.200 0.103 0.000 2.152 99 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 99 E C 0.727 177.486 176.600 0.265 0.000 0.983 99 E CA 1.154 57.643 56.400 0.147 0.000 0.818 99 E CB -0.687 29.087 29.700 0.123 0.000 0.758 99 E HN 0.375 nan 8.360 nan 0.000 0.467 100 D N 1.832 122.381 120.400 0.248 0.000 2.271 100 D HA -0.165 4.474 4.640 -0.002 0.000 0.207 100 D C 0.499 177.004 176.300 0.341 0.000 0.983 100 D CA 0.872 55.074 54.000 0.336 0.000 0.878 100 D CB -0.433 40.496 40.800 0.215 0.000 0.920 100 D HN 0.441 nan 8.370 nan 0.000 0.479 101 E N 0.264 120.611 120.200 0.245 0.000 2.463 101 E HA 0.244 4.593 4.350 -0.002 0.000 0.248 101 E C -0.502 176.227 176.600 0.214 0.000 1.106 101 E CA -0.279 56.246 56.400 0.209 0.000 0.946 101 E CB 0.065 29.853 29.700 0.148 0.000 0.971 101 E HN 0.166 nan 8.360 nan 0.000 0.478 102 A N 4.466 127.375 122.820 0.147 0.000 2.483 102 A HA 0.369 4.689 4.320 -0.002 0.000 0.306 102 A C -1.596 175.939 177.584 -0.082 0.000 1.137 102 A CA -0.957 51.040 52.037 -0.066 0.000 0.626 102 A CB 1.009 19.732 19.000 -0.461 0.000 1.352 102 A HN 0.558 nan 8.150 nan 0.000 0.508 103 D N 0.235 120.507 120.400 -0.214 0.000 2.177 103 D HA 0.586 5.225 4.640 -0.002 0.000 0.247 103 D C -1.566 174.505 176.300 -0.382 0.000 1.063 103 D CA 0.783 54.663 54.000 -0.200 0.000 0.867 103 D CB 0.866 41.584 40.800 -0.136 0.000 1.168 103 D HN 0.341 nan 8.370 nan 0.000 0.445 104 Y N 1.388 121.571 120.300 -0.195 0.000 2.331 104 Y HA 0.322 4.871 4.550 -0.002 0.000 0.334 104 Y C -0.512 175.317 175.900 -0.119 0.000 0.960 104 Y CA -0.828 57.261 58.100 -0.017 0.000 1.130 104 Y CB 1.049 39.579 38.460 0.117 0.000 1.164 104 Y HN 0.256 nan 8.280 nan 0.000 0.458 105 Y N 1.991 122.568 120.300 0.463 0.000 2.487 105 Y HA 0.602 5.152 4.550 -0.001 0.000 0.337 105 Y C 0.406 176.526 175.900 0.367 0.000 1.076 105 Y CA -1.275 57.068 58.100 0.404 0.000 1.115 105 Y CB 1.315 40.009 38.460 0.390 0.000 1.235 105 Y HN 0.711 nan 8.280 nan 0.000 0.468 106 c N 0.255 118.949 118.600 0.157 0.000 2.630 106 c HA 1.051 5.620 4.570 -0.002 0.000 0.346 106 c C -0.306 173.695 174.090 -0.150 0.000 1.245 106 c CA -0.950 55.115 56.329 -0.441 0.000 1.804 106 c CB 0.906 42.637 42.510 -1.299 0.000 2.279 106 c HN 1.090 nan 8.230 nan 0.000 0.498 107 A N 0.256 122.882 122.820 -0.323 0.000 2.594 107 A HA 0.998 5.317 4.320 -0.002 0.000 0.296 107 A C -0.805 176.463 177.584 -0.525 0.000 1.061 107 A CA 0.235 51.972 52.037 -0.499 0.000 0.689 107 A CB 0.915 19.573 19.000 -0.571 0.000 1.280 107 A HN 2.797 nan 8.150 nan 0.000 0.406 108 A N 0.915 123.257 122.820 -0.797 0.000 2.605 108 A HA 0.632 4.951 4.320 -0.002 0.000 0.294 108 A C -1.120 176.129 177.584 -0.559 0.000 1.062 108 A CA -0.348 51.387 52.037 -0.504 0.000 0.682 108 A CB 0.567 19.433 19.000 -0.224 0.000 1.278 108 A HN 1.726 nan 8.150 nan 0.000 0.410 109 W N 1.563 122.671 121.300 -0.320 0.000 2.158 109 W HA 0.404 5.063 4.660 -0.001 0.000 0.339 109 W C -1.178 175.271 176.519 -0.116 0.000 1.294 109 W CA 0.920 58.194 57.345 -0.119 0.000 1.231 109 W CB 1.046 30.554 29.460 0.081 0.000 1.143 109 W HN 0.769 nan 8.180 nan 0.000 0.571 110 D N 3.616 123.545 120.400 -0.785 0.000 2.461 110 D HA 0.100 4.739 4.640 -0.002 0.000 0.240 110 D C 0.727 176.735 176.300 -0.487 0.000 1.094 110 D CA -0.308 53.391 54.000 -0.502 0.000 0.868 110 D CB 0.892 41.432 40.800 -0.433 0.000 1.062 110 D HN 0.189 nan 8.370 nan 0.000 0.530 111 D N 1.076 121.401 120.400 -0.125 0.000 2.158 111 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 111 D C 1.034 177.329 176.300 -0.008 0.000 0.995 111 D CA 0.952 54.984 54.000 0.054 0.000 0.846 111 D CB -0.144 40.712 40.800 0.093 0.000 0.941 111 D HN 0.501 nan 8.370 nan 0.000 0.456 135 S N 1.315 116.863 115.700 -0.253 0.000 3.706 135 S HA -0.153 4.316 4.470 -0.002 0.000 0.363 135 S C 0.213 174.526 174.600 -0.479 0.000 0.999 135 S CA 1.303 59.395 58.200 -0.180 0.000 1.143 135 S CB -1.016 62.265 63.200 0.136 0.000 0.902 135 S HN 0.583 nan 8.310 nan 0.000 0.476 136 E N -0.713 118.868 120.200 -1.032 0.000 2.392 136 E HA 0.605 4.955 4.350 -0.002 0.000 0.269 136 E C -0.772 175.138 176.600 -1.150 0.000 0.924 136 E CA -0.906 54.989 56.400 -0.843 0.000 0.784 136 E CB 1.201 30.697 29.700 -0.339 0.000 1.292 136 E HN 0.174 nan 8.360 nan 0.000 0.447 137 F N 1.752 121.431 119.950 -0.452 0.000 2.408 137 F HA 0.407 4.934 4.527 -0.001 0.000 0.344 137 F C -1.005 174.680 175.800 -0.193 0.000 1.112 137 F CA -0.478 57.449 58.000 -0.122 0.000 1.096 137 F CB 0.542 39.654 39.000 0.185 0.000 1.129 137 F HN 0.197 nan 8.300 nan 0.000 0.486 138 L N 6.658 127.482 121.223 -0.666 0.000 2.341 138 L HA 0.449 4.788 4.340 -0.002 0.000 0.278 138 L C -1.009 175.523 176.870 -0.563 0.000 1.005 138 L CA -0.705 53.878 54.840 -0.428 0.000 0.818 138 L CB 1.612 43.463 42.059 -0.347 0.000 1.259 138 L HN 0.515 nan 8.230 nan 0.000 0.418 139 F N 0.251 120.121 119.950 -0.134 0.000 2.440 139 F HA 0.609 5.135 4.527 -0.002 0.000 0.328 139 F C 1.139 176.928 175.800 -0.017 0.000 1.070 139 F CA -0.289 57.672 58.000 -0.065 0.000 1.011 139 F CB 1.577 40.538 39.000 -0.065 0.000 1.226 139 F HN 0.429 nan 8.300 nan 0.000 0.491 140 G N -0.290 108.673 108.800 0.271 0.000 2.599 140 G HA2 0.340 4.299 3.960 -0.002 0.000 0.264 140 G HA3 0.340 4.299 3.960 -0.002 0.000 0.264 140 G C 0.735 175.824 174.900 0.314 0.000 1.200 140 G CA -0.092 45.135 45.100 0.211 0.000 0.896 140 G HN 0.731 nan 8.290 nan 0.000 0.536 141 T N -1.940 112.738 114.554 0.206 0.000 2.915 141 T HA 0.349 4.698 4.350 -0.002 0.000 0.269 141 T C 1.308 176.152 174.700 0.240 0.000 1.071 141 T CA 0.949 63.168 62.100 0.198 0.000 1.132 141 T CB -0.441 68.493 68.868 0.111 0.000 0.878 141 T HN 2.223 nan 8.240 nan 0.000 0.479 142 G N 0.078 108.957 108.800 0.132 0.000 2.784 142 G HA2 0.161 4.120 3.960 -0.002 0.000 0.686 142 G HA3 0.161 4.120 3.960 -0.002 0.000 0.686 142 G C -0.678 174.158 174.900 -0.107 0.000 1.156 142 G CA -0.659 44.310 45.100 -0.218 0.000 0.757 142 G HN 0.444 nan 8.290 nan 0.000 0.642 143 T N 1.780 116.265 114.554 -0.114 0.000 2.792 143 T HA 0.514 4.863 4.350 -0.002 0.000 0.280 143 T C 0.324 175.037 174.700 0.022 0.000 0.990 143 T CA -0.608 61.498 62.100 0.010 0.000 0.960 143 T CB 1.741 70.661 68.868 0.086 0.000 0.939 143 T HN 0.671 nan 8.240 nan 0.000 0.439 144 K N 3.645 124.062 120.400 0.028 0.000 2.250 144 K HA 0.309 4.628 4.320 -0.002 0.000 0.285 144 K C -0.458 176.191 176.600 0.082 0.000 1.097 144 K CA -0.668 55.648 56.287 0.049 0.000 0.913 144 K CB 0.109 32.630 32.500 0.034 0.000 1.179 144 K HN 0.366 nan 8.250 nan 0.000 0.462 145 L N 4.345 125.657 121.223 0.149 0.000 2.319 145 L HA 0.210 4.549 4.340 -0.002 0.000 0.280 145 L C -0.806 176.128 176.870 0.108 0.000 1.099 145 L CA 0.754 55.675 54.840 0.135 0.000 0.828 145 L CB 1.229 43.424 42.059 0.227 0.000 1.150 145 L HN 0.537 nan 8.230 nan 0.000 0.442 146 T N 4.771 119.364 114.554 0.066 0.000 2.786 146 T HA 0.546 4.895 4.350 -0.002 0.000 0.283 146 T C -0.565 174.159 174.700 0.040 0.000 0.992 146 T CA -0.471 61.661 62.100 0.054 0.000 0.954 146 T CB 1.346 70.237 68.868 0.038 0.000 0.934 146 T HN 0.305 nan 8.240 nan 0.000 0.440 147 V N 4.598 124.539 119.914 0.045 0.000 2.472 147 V HA 0.402 4.521 4.120 -0.002 0.000 0.290 147 V C 0.157 176.265 176.094 0.023 0.000 1.037 147 V CA -1.039 61.278 62.300 0.029 0.000 0.908 147 V CB 1.318 33.162 31.823 0.036 0.000 0.985 147 V HN 0.765 nan 8.190 nan 0.000 0.454 148 L N 4.932 126.163 121.223 0.013 0.000 2.385 148 L HA 0.588 4.927 4.340 -0.002 0.000 0.281 148 L C 0.897 177.774 176.870 0.010 0.000 1.106 148 L CA 0.418 55.264 54.840 0.010 0.000 0.856 148 L CB 0.078 42.139 42.059 0.004 0.000 1.186 148 L HN 0.841 nan 8.230 nan 0.000 0.453 149 G N 0.000 108.808 108.800 0.013 0.000 5.446 149 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 149 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 149 G CA 0.000 45.108 45.100 0.014 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925