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 2peo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLKQIAKDT AKTLQSYLTY QALRTVLAQL GETNPPLALW LHNFSAGXXQ DATA SEQUENCE DGEKYIEELF LEKPDLALRI MTVREHIAEE IAEFLPEMVV TGIQQANMEK DATA SEQUENCE RRQHLERMTQ VSLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 N N 3.880 122.577 118.700 -0.004 0.000 2.739 2 N HA 0.248 4.988 4.740 0.000 0.000 0.266 2 N C 0.963 176.471 175.510 -0.004 0.000 1.168 2 N CA -0.193 52.855 53.050 -0.003 0.000 1.055 2 N CB 0.547 39.033 38.487 -0.003 0.000 1.393 2 N HN 0.723 nan 8.380 nan 0.000 0.514 3 L N 2.328 123.548 121.223 -0.004 0.000 2.127 3 L HA -0.253 4.087 4.340 0.000 0.000 0.211 3 L C 2.308 179.177 176.870 -0.003 0.000 1.089 3 L CA 1.336 56.174 54.840 -0.004 0.000 0.757 3 L CB -0.306 41.751 42.059 -0.004 0.000 0.899 3 L HN 0.623 nan 8.230 nan 0.000 0.434 4 K N -0.890 119.509 120.400 -0.002 0.000 2.167 4 K HA -0.184 4.136 4.320 0.000 0.000 0.203 4 K C 2.047 178.647 176.600 -0.000 0.000 1.052 4 K CA 0.762 57.048 56.287 -0.001 0.000 0.956 4 K CB -0.212 32.288 32.500 -0.000 0.000 0.735 4 K HN 0.036 nan 8.250 nan 0.000 0.451 5 Q N 1.443 121.243 119.800 -0.001 0.000 2.230 5 Q HA 0.083 4.423 4.340 0.000 0.000 0.202 5 Q C 1.804 177.803 176.000 -0.001 0.000 0.963 5 Q CA 1.154 56.956 55.803 -0.000 0.000 0.866 5 Q CB -0.072 28.666 28.738 -0.001 0.000 0.931 5 Q HN 0.444 nan 8.270 nan 0.000 0.452 6 I N -0.291 120.278 120.570 -0.003 0.000 2.202 6 I HA -0.239 3.931 4.170 0.000 0.000 0.242 6 I C 2.162 178.277 176.117 -0.004 0.000 1.091 6 I CA 0.920 62.217 61.300 -0.004 0.000 1.368 6 I CB -0.513 37.484 38.000 -0.006 0.000 1.058 6 I HN 0.232 nan 8.210 nan 0.000 0.410 7 A N 1.157 123.976 122.820 -0.002 0.000 1.865 7 A HA -0.309 4.011 4.320 0.000 0.000 0.217 7 A C 2.361 179.947 177.584 0.002 0.000 1.191 7 A CA 2.345 54.382 52.037 -0.000 0.000 0.623 7 A CB -0.695 18.305 19.000 -0.000 0.000 0.826 7 A HN 0.391 nan 8.150 nan 0.000 0.444 8 K N -0.471 119.931 120.400 0.003 0.000 2.001 8 K HA -0.263 4.057 4.320 0.000 0.000 0.214 8 K C 1.474 178.079 176.600 0.007 0.000 1.050 8 K CA 2.126 58.417 56.287 0.006 0.000 0.934 8 K CB -0.366 32.138 32.500 0.006 0.000 0.718 8 K HN 0.379 nan 8.250 nan 0.000 0.443 9 D N -0.178 120.224 120.400 0.004 0.000 2.182 9 D HA -0.121 4.519 4.640 0.000 0.000 0.201 9 D C 1.835 178.137 176.300 0.003 0.000 0.986 9 D CA 1.538 55.540 54.000 0.003 0.000 0.847 9 D CB -0.402 40.398 40.800 -0.001 0.000 0.942 9 D HN 0.361 nan 8.370 nan 0.000 0.467 10 T N 0.454 115.008 114.554 -0.000 0.000 2.770 10 T HA -0.044 4.306 4.350 0.000 0.000 0.263 10 T C 2.041 176.745 174.700 0.006 0.000 1.039 10 T CA 1.322 63.420 62.100 -0.003 0.000 1.142 10 T CB -0.228 68.635 68.868 -0.007 0.000 0.868 10 T HN 0.186 nan 8.240 nan 0.000 0.435 11 A N 1.984 124.811 122.820 0.011 0.000 1.877 11 A HA -0.139 4.181 4.320 0.000 0.000 0.216 11 A C 2.269 179.871 177.584 0.031 0.000 1.186 11 A CA 1.548 53.597 52.037 0.021 0.000 0.620 11 A CB -0.477 18.534 19.000 0.018 0.000 0.822 11 A HN 0.395 nan 8.150 nan 0.000 0.443 12 K N -1.009 119.408 120.400 0.027 0.000 2.044 12 K HA -0.146 4.174 4.320 0.000 0.000 0.210 12 K C 2.144 178.769 176.600 0.042 0.000 1.049 12 K CA 1.933 58.241 56.287 0.034 0.000 0.927 12 K CB -0.524 31.992 32.500 0.026 0.000 0.713 12 K HN 0.506 nan 8.250 nan 0.000 0.443 13 T N 1.974 116.546 114.554 0.031 0.000 2.821 13 T HA -0.071 4.279 4.350 0.000 0.000 0.267 13 T C 1.893 176.632 174.700 0.066 0.000 1.046 13 T CA 0.863 62.983 62.100 0.033 0.000 1.139 13 T CB -0.100 68.769 68.868 0.001 0.000 0.871 13 T HN 0.117 nan 8.240 nan 0.000 0.454 14 L N 0.896 122.154 121.223 0.059 0.000 2.046 14 L HA -0.149 4.191 4.340 0.000 0.000 0.208 14 L C 2.946 179.898 176.870 0.137 0.000 1.077 14 L CA 1.316 56.216 54.840 0.099 0.000 0.747 14 L CB -0.564 41.533 42.059 0.063 0.000 0.896 14 L HN 0.362 nan 8.230 nan 0.000 0.432 15 Q N -1.120 118.739 119.800 0.098 0.000 2.084 15 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 15 Q C 2.395 178.461 176.000 0.110 0.000 0.978 15 Q CA 1.765 57.626 55.803 0.096 0.000 0.844 15 Q CB -0.326 28.457 28.738 0.075 0.000 0.898 15 Q HN 0.359 nan 8.270 nan 0.000 0.426 16 S N 0.049 115.815 115.700 0.109 0.000 2.382 16 S HA -0.178 4.292 4.470 0.000 0.000 0.228 16 S C 1.770 176.452 174.600 0.136 0.000 1.027 16 S CA 0.898 59.161 58.200 0.104 0.000 0.991 16 S CB -0.256 62.991 63.200 0.078 0.000 0.823 16 S HN 0.503 nan 8.310 nan 0.000 0.469 17 Y N 1.439 121.766 120.300 0.045 0.000 2.314 17 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 17 Y C 1.749 177.749 175.900 0.167 0.000 1.129 17 Y CA 1.217 59.370 58.100 0.088 0.000 1.201 17 Y CB -0.097 38.391 38.460 0.047 0.000 0.999 17 Y HN 0.231 nan 8.280 nan 0.000 0.541 18 L N -1.203 120.114 121.223 0.157 0.000 2.240 18 L HA -0.130 4.211 4.340 0.000 0.000 0.211 18 L C 2.185 179.060 176.870 0.008 0.000 1.106 18 L CA 1.266 56.142 54.840 0.060 0.000 0.793 18 L CB -0.712 41.411 42.059 0.105 0.000 0.927 18 L HN 0.158 nan 8.230 nan 0.000 0.446 19 T N -0.760 113.821 114.554 0.045 0.000 2.652 19 T HA -0.284 4.066 4.350 0.000 0.000 0.267 19 T C 1.683 176.365 174.700 -0.030 0.000 1.039 19 T CA 1.676 63.799 62.100 0.038 0.000 1.153 19 T CB -0.502 68.417 68.868 0.085 0.000 0.863 19 T HN 0.290 nan 8.240 nan 0.000 0.428 20 Y N 2.300 122.478 120.300 -0.203 0.000 2.062 20 Y HA -0.303 4.247 4.550 0.000 0.000 0.276 20 Y C 2.581 178.302 175.900 -0.297 0.000 1.189 20 Y CA 1.777 59.700 58.100 -0.295 0.000 1.130 20 Y CB -0.540 37.711 38.460 -0.348 0.000 0.959 20 Y HN 0.137 nan 8.280 nan 0.000 0.499 21 Q N -0.181 119.357 119.800 -0.436 0.000 2.119 21 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 21 Q C 2.595 178.437 176.000 -0.262 0.000 0.972 21 Q CA 1.377 56.914 55.803 -0.444 0.000 0.847 21 Q CB -0.755 27.803 28.738 -0.300 0.000 0.903 21 Q HN 0.657 nan 8.270 nan 0.000 0.433 22 A N 1.020 123.749 122.820 -0.152 0.000 1.933 22 A HA -0.176 4.145 4.320 0.000 0.000 0.218 22 A C 2.115 179.638 177.584 -0.102 0.000 1.175 22 A CA 1.257 53.247 52.037 -0.079 0.000 0.628 22 A CB -0.594 18.398 19.000 -0.013 0.000 0.814 22 A HN 0.328 nan 8.150 nan 0.000 0.444 23 L N 0.850 121.981 121.223 -0.154 0.000 2.017 23 L HA -0.183 4.157 4.340 0.000 0.000 0.208 23 L C 2.601 179.344 176.870 -0.211 0.000 1.073 23 L CA 2.435 57.178 54.840 -0.161 0.000 0.745 23 L CB -0.604 41.313 42.059 -0.235 0.000 0.894 23 L HN 0.530 nan 8.230 nan 0.000 0.432 24 R N -1.921 118.388 120.500 -0.317 0.000 2.092 24 R HA -0.065 4.275 4.340 0.000 0.000 0.231 24 R C 1.890 178.083 176.300 -0.179 0.000 1.119 24 R CA 1.634 57.565 56.100 -0.282 0.000 0.970 24 R CB -1.593 28.490 30.300 -0.362 0.000 0.864 24 R HN 0.319 nan 8.270 nan 0.000 0.440 25 T N 1.644 116.108 114.554 -0.150 0.000 2.708 25 T HA -0.073 4.277 4.350 0.000 0.000 0.266 25 T C 2.104 176.768 174.700 -0.061 0.000 1.037 25 T CA 1.540 63.588 62.100 -0.087 0.000 1.146 25 T CB -0.183 68.649 68.868 -0.060 0.000 0.865 25 T HN 0.029 nan 8.240 nan 0.000 0.435 26 V N 1.184 121.063 119.914 -0.059 0.000 2.453 26 V HA -0.053 4.067 4.120 0.000 0.000 0.247 26 V C 2.421 178.494 176.094 -0.035 0.000 1.048 26 V CA 0.854 63.134 62.300 -0.034 0.000 1.049 26 V CB -0.618 31.195 31.823 -0.016 0.000 0.672 26 V HN 0.273 nan 8.190 nan 0.000 0.457 27 L N 0.811 121.992 121.223 -0.070 0.000 1.971 27 L HA -0.202 4.138 4.340 0.000 0.000 0.215 27 L C 2.624 179.466 176.870 -0.046 0.000 1.072 27 L CA 2.522 57.309 54.840 -0.087 0.000 0.758 27 L CB -1.517 40.420 42.059 -0.204 0.000 0.889 27 L HN 0.305 nan 8.230 nan 0.000 0.433 28 A N -1.344 121.444 122.820 -0.054 0.000 1.849 28 A HA -0.339 3.981 4.320 0.000 0.000 0.217 28 A C 2.177 179.754 177.584 -0.010 0.000 1.202 28 A CA 2.194 54.217 52.037 -0.025 0.000 0.629 28 A CB -0.829 18.151 19.000 -0.034 0.000 0.834 28 A HN 0.601 nan 8.150 nan 0.000 0.447 29 Q N -1.375 118.416 119.800 -0.016 0.000 2.173 29 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 29 Q C 1.648 177.648 176.000 0.000 0.000 0.989 29 Q CA 1.537 57.335 55.803 -0.009 0.000 0.872 29 Q CB -0.254 28.475 28.738 -0.013 0.000 0.909 29 Q HN 0.517 nan 8.270 nan 0.000 0.420 30 L N -0.921 120.306 121.223 0.006 0.000 2.591 30 L HA 0.066 4.406 4.340 0.000 0.000 0.228 30 L C 1.878 178.769 176.870 0.035 0.000 1.133 30 L CA 0.852 55.706 54.840 0.022 0.000 0.880 30 L CB -0.240 41.840 42.059 0.035 0.000 1.033 30 L HN 0.164 nan 8.230 nan 0.000 0.450 31 G N -0.961 107.857 108.800 0.031 0.000 2.430 31 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 31 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 31 G C 1.451 176.368 174.900 0.029 0.000 1.146 31 G CA 0.904 46.028 45.100 0.041 0.000 0.793 31 G HN 0.440 nan 8.290 nan 0.000 0.537 32 E N -0.220 119.991 120.200 0.018 0.000 2.276 32 E HA 0.140 4.490 4.350 0.000 0.000 0.193 32 E C 2.273 178.879 176.600 0.010 0.000 0.983 32 E CA 1.313 57.720 56.400 0.012 0.000 0.861 32 E CB -0.627 29.077 29.700 0.007 0.000 0.817 32 E HN 0.348 nan 8.360 nan 0.000 0.485 33 T N -0.302 114.258 114.554 0.010 0.000 2.980 33 T HA 0.112 4.462 4.350 0.000 0.000 0.239 33 T C 0.796 175.500 174.700 0.008 0.000 1.011 33 T CA 1.029 63.132 62.100 0.005 0.000 1.171 33 T CB 0.027 68.895 68.868 -0.001 0.000 0.873 33 T HN 0.345 nan 8.240 nan 0.000 0.431 34 N N 1.175 119.884 118.700 0.016 0.000 2.752 34 N HA 0.309 5.049 4.740 0.000 0.000 0.260 34 N C -2.515 173.019 175.510 0.039 0.000 1.562 34 N CA -1.644 51.417 53.050 0.019 0.000 0.788 34 N CB 1.483 39.975 38.487 0.009 0.000 1.192 34 N HN -0.091 nan 8.380 nan 0.000 0.503 35 P HA -0.115 nan 4.420 nan 0.000 0.217 35 P C -1.465 175.880 177.300 0.075 0.000 1.148 35 P CA 1.068 64.203 63.100 0.057 0.000 0.828 35 P CB -0.418 31.308 31.700 0.043 0.000 0.783 36 P HA -0.152 nan 4.420 nan 0.000 0.215 36 P C 1.969 179.347 177.300 0.130 0.000 1.157 36 P CA 1.564 64.712 63.100 0.079 0.000 0.868 36 P CB -0.848 30.878 31.700 0.043 0.000 0.788 37 L N 0.082 121.370 121.223 0.108 0.000 2.093 37 L HA 0.137 4.477 4.340 0.000 0.000 0.208 37 L C 2.795 179.817 176.870 0.252 0.000 1.085 37 L CA 2.499 57.441 54.840 0.170 0.000 0.755 37 L CB -2.359 39.745 42.059 0.075 0.000 0.904 37 L HN 0.141 nan 8.230 nan 0.000 0.435 38 A N -0.196 122.723 122.820 0.164 0.000 1.892 38 A HA 0.021 4.341 4.320 0.000 0.000 0.218 38 A C 2.665 180.370 177.584 0.202 0.000 1.188 38 A CA 3.578 55.707 52.037 0.153 0.000 0.631 38 A CB -1.170 17.898 19.000 0.113 0.000 0.822 38 A HN 1.528 nan 8.150 nan 0.000 0.447 39 L N -2.303 119.041 121.223 0.201 0.000 2.017 39 L HA -0.078 4.262 4.340 0.000 0.000 0.208 39 L C 2.564 179.564 176.870 0.218 0.000 1.073 39 L CA 2.543 57.499 54.840 0.193 0.000 0.745 39 L CB -2.258 39.882 42.059 0.135 0.000 0.894 39 L HN 0.838 nan 8.230 nan 0.000 0.432 40 W N -0.073 121.285 121.300 0.097 0.000 2.338 40 W HA -0.168 4.492 4.660 -0.001 0.000 0.304 40 W C 2.076 178.691 176.519 0.159 0.000 1.212 40 W CA 2.371 59.779 57.345 0.106 0.000 1.264 40 W CB -0.112 29.383 29.460 0.058 0.000 1.142 40 W HN 0.295 nan 8.180 nan 0.000 0.512 41 L N 0.038 121.322 121.223 0.102 0.000 2.056 41 L HA -0.121 4.219 4.340 0.000 0.000 0.207 41 L C 2.459 179.307 176.870 -0.036 0.000 1.078 41 L CA 2.501 57.297 54.840 -0.074 0.000 0.749 41 L CB -1.492 40.636 42.059 0.115 0.000 0.901 41 L HN 0.110 nan 8.230 nan 0.000 0.433 42 H N -0.558 118.501 119.070 -0.019 0.000 2.265 42 H HA -0.222 4.334 4.556 0.000 0.000 0.295 42 H C 2.219 177.507 175.328 -0.067 0.000 1.084 42 H CA 2.398 58.432 56.048 -0.022 0.000 1.261 42 H CB -0.141 29.619 29.762 -0.003 0.000 1.360 42 H HN 0.577 nan 8.280 nan 0.000 0.487 43 N N 0.302 119.030 118.700 0.047 0.000 2.069 43 N HA -0.243 4.498 4.740 0.000 0.000 0.191 43 N C 1.874 177.281 175.510 -0.172 0.000 1.031 43 N CA 1.583 54.592 53.050 -0.068 0.000 0.852 43 N CB -1.156 37.288 38.487 -0.071 0.000 1.018 43 N HN 0.394 nan 8.380 nan 0.000 0.423 44 F N 1.487 121.106 119.950 -0.551 0.000 2.126 44 F HA -0.044 4.482 4.527 -0.000 0.000 0.299 44 F C 2.940 178.614 175.800 -0.209 0.000 1.096 44 F CA 2.264 59.925 58.000 -0.566 0.000 1.255 44 F CB -0.459 37.862 39.000 -1.132 0.000 0.997 44 F HN 0.360 nan 8.300 nan 0.000 0.479 45 S N 0.713 116.398 115.700 -0.026 0.000 2.428 45 S HA 0.322 4.792 4.470 0.000 0.000 0.230 45 S C 1.375 175.975 174.600 -0.001 0.000 1.014 45 S CA 0.380 58.674 58.200 0.157 0.000 0.957 45 S CB -1.151 62.200 63.200 0.251 0.000 0.784 45 S HN 0.534 nan 8.310 nan 0.000 0.499 46 A N 0.714 123.501 122.820 -0.055 0.000 2.565 46 A HA 0.529 4.849 4.320 0.000 0.000 0.237 46 A C 1.027 178.576 177.584 -0.058 0.000 1.053 46 A CA 0.581 52.593 52.037 -0.042 0.000 0.755 46 A CB -0.750 18.232 19.000 -0.031 0.000 0.980 46 A HN 1.943 nan 8.150 nan 0.000 0.506 51 D N 0.569 121.012 120.400 0.071 0.000 2.277 51 D HA 0.430 5.070 4.640 0.000 0.000 0.249 51 D C 1.189 177.556 176.300 0.112 0.000 1.134 51 D CA 0.118 54.158 54.000 0.067 0.000 0.863 51 D CB 1.125 41.960 40.800 0.058 0.000 1.143 51 D HN 0.659 nan 8.370 nan 0.000 0.458 52 G N 0.393 109.255 108.800 0.104 0.000 2.503 52 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 52 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 52 G C 1.341 176.358 174.900 0.194 0.000 1.131 52 G CA 1.084 46.271 45.100 0.146 0.000 0.756 52 G HN 0.600 nan 8.290 nan 0.000 0.572 53 E N 0.234 120.519 120.200 0.142 0.000 2.107 53 E HA -0.012 4.338 4.350 0.000 0.000 0.191 53 E C 2.361 179.042 176.600 0.136 0.000 0.982 53 E CA 0.734 57.211 56.400 0.129 0.000 0.809 53 E CB -0.217 29.536 29.700 0.088 0.000 0.756 53 E HN 0.463 nan 8.360 nan 0.000 0.459 54 K N -0.341 120.141 120.400 0.137 0.000 2.062 54 K HA -0.134 4.186 4.320 0.000 0.000 0.205 54 K C 2.166 178.865 176.600 0.165 0.000 1.051 54 K CA 0.699 57.061 56.287 0.124 0.000 0.941 54 K CB -0.221 32.341 32.500 0.103 0.000 0.719 54 K HN 0.029 nan 8.250 nan 0.000 0.440 55 Y N 1.863 122.223 120.300 0.101 0.000 2.014 55 Y HA -0.342 4.208 4.550 0.000 0.000 0.272 55 Y C 1.812 177.828 175.900 0.194 0.000 1.164 55 Y CA 1.788 59.975 58.100 0.144 0.000 1.114 55 Y CB -0.348 38.185 38.460 0.121 0.000 0.961 55 Y HN -0.026 nan 8.280 nan 0.000 0.489 56 I N 0.753 121.415 120.570 0.154 0.000 2.145 56 I HA -0.341 3.829 4.170 0.000 0.000 0.244 56 I C 2.455 178.644 176.117 0.120 0.000 1.075 56 I CA 1.988 63.350 61.300 0.103 0.000 1.332 56 I CB -1.560 36.565 38.000 0.208 0.000 1.033 56 I HN 0.439 nan 8.210 nan 0.000 0.410 57 E N 0.528 120.804 120.200 0.127 0.000 2.118 57 E HA -0.234 4.117 4.350 0.000 0.000 0.195 57 E C 2.093 178.766 176.600 0.122 0.000 0.992 57 E CA 1.343 57.814 56.400 0.118 0.000 0.804 57 E CB 0.079 29.823 29.700 0.073 0.000 0.741 57 E HN 0.520 nan 8.360 nan 0.000 0.458 58 E N -0.071 120.188 120.200 0.099 0.000 2.107 58 E HA -0.162 4.189 4.350 0.000 0.000 0.191 58 E C 1.980 178.671 176.600 0.153 0.000 0.982 58 E CA 0.507 57.003 56.400 0.161 0.000 0.809 58 E CB 0.009 29.828 29.700 0.199 0.000 0.756 58 E HN 0.134 nan 8.360 nan 0.000 0.459 59 L N 0.102 121.286 121.223 -0.066 0.000 2.141 59 L HA -0.093 4.248 4.340 0.000 0.000 0.209 59 L C 1.868 178.661 176.870 -0.127 0.000 1.094 59 L CA 1.434 56.072 54.840 -0.337 0.000 0.763 59 L CB -0.294 41.473 42.059 -0.486 0.000 0.908 59 L HN 0.094 nan 8.230 nan 0.000 0.437 60 F N -0.967 118.925 119.950 -0.098 0.000 2.186 60 F HA -0.220 4.308 4.527 0.002 0.000 0.299 60 F C 2.090 177.865 175.800 -0.041 0.000 1.090 60 F CA 1.153 59.120 58.000 -0.057 0.000 1.307 60 F CB 0.063 39.046 39.000 -0.028 0.000 1.019 60 F HN 0.029 nan 8.300 nan 0.000 0.489 61 L N -0.478 120.879 121.223 0.223 0.000 2.093 61 L HA -0.178 4.162 4.340 0.000 0.000 0.208 61 L C 2.308 179.228 176.870 0.083 0.000 1.085 61 L CA 0.978 55.904 54.840 0.143 0.000 0.755 61 L CB -0.552 41.580 42.059 0.121 0.000 0.904 61 L HN 0.109 nan 8.230 nan 0.000 0.435 62 E N 0.580 120.808 120.200 0.047 0.000 2.024 62 E HA -0.010 4.340 4.350 0.000 0.000 0.190 62 E C 1.116 177.645 176.600 -0.118 0.000 0.974 62 E CA 1.147 57.551 56.400 0.006 0.000 0.810 62 E CB -0.130 29.633 29.700 0.105 0.000 0.775 62 E HN 0.298 nan 8.360 nan 0.000 0.453 63 K N 2.065 122.366 120.400 -0.165 0.000 2.626 63 K HA 0.364 4.684 4.320 0.000 0.000 0.223 63 K C -2.514 173.926 176.600 -0.266 0.000 0.992 63 K CA -1.555 54.591 56.287 -0.235 0.000 1.024 63 K CB 1.185 33.501 32.500 -0.306 0.000 1.225 63 K HN -0.195 nan 8.250 nan 0.000 0.498 64 P HA -0.197 nan 4.420 nan 0.000 0.215 64 P C 0.670 177.616 177.300 -0.590 0.000 1.157 64 P CA 1.000 63.769 63.100 -0.553 0.000 0.868 64 P CB 0.389 31.963 31.700 -0.209 0.000 0.788 65 D N -1.246 118.963 120.400 -0.317 0.000 2.218 65 D HA -0.103 4.537 4.640 0.000 0.000 0.204 65 D C 1.782 177.955 176.300 -0.213 0.000 0.976 65 D CA 0.800 54.660 54.000 -0.232 0.000 0.853 65 D CB -0.265 40.446 40.800 -0.148 0.000 0.939 65 D HN 0.028 nan 8.370 nan 0.000 0.481 66 L N 0.669 121.762 121.223 -0.217 0.000 2.131 66 L HA 0.038 4.378 4.340 0.000 0.000 0.206 66 L C 2.261 179.032 176.870 -0.166 0.000 1.087 66 L CA 1.085 55.838 54.840 -0.145 0.000 0.767 66 L CB -0.655 41.353 42.059 -0.085 0.000 0.917 66 L HN -0.112 nan 8.230 nan 0.000 0.441 67 A N -0.716 121.925 122.820 -0.298 0.000 1.902 67 A HA -0.175 4.145 4.320 0.000 0.000 0.217 67 A C 2.245 179.696 177.584 -0.222 0.000 1.181 67 A CA 1.742 53.610 52.037 -0.281 0.000 0.623 67 A CB -0.833 17.894 19.000 -0.456 0.000 0.818 67 A HN 0.415 nan 8.150 nan 0.000 0.443 68 L N -1.081 119.939 121.223 -0.337 0.000 2.079 68 L HA -0.213 4.127 4.340 0.000 0.000 0.210 68 L C 2.742 179.571 176.870 -0.067 0.000 1.081 68 L CA 1.784 56.531 54.840 -0.155 0.000 0.752 68 L CB -0.347 41.619 42.059 -0.155 0.000 0.896 68 L HN 0.412 nan 8.230 nan 0.000 0.433 69 R N 0.397 120.850 120.500 -0.079 0.000 2.090 69 R HA -0.088 4.252 4.340 0.000 0.000 0.228 69 R C 2.015 178.311 176.300 -0.007 0.000 1.110 69 R CA 1.351 57.427 56.100 -0.040 0.000 0.973 69 R CB -0.362 29.911 30.300 -0.045 0.000 0.869 69 R HN 0.137 nan 8.270 nan 0.000 0.440 70 I N 0.247 120.820 120.570 0.006 0.000 2.226 70 I HA -0.218 3.952 4.170 0.000 0.000 0.245 70 I C 2.190 178.343 176.117 0.060 0.000 1.100 70 I CA 1.440 62.769 61.300 0.047 0.000 1.374 70 I CB -0.178 37.886 38.000 0.105 0.000 1.057 70 I HN 0.214 nan 8.210 nan 0.000 0.413 71 M N -0.713 118.922 119.600 0.059 0.000 2.108 71 M HA -0.243 4.237 4.480 0.000 0.000 0.261 71 M C 2.220 178.558 176.300 0.063 0.000 1.066 71 M CA 2.036 57.381 55.300 0.075 0.000 1.107 71 M CB -0.648 32.006 32.600 0.090 0.000 1.356 71 M HN 0.217 nan 8.290 nan 0.000 0.406 72 T N -0.063 114.517 114.554 0.043 0.000 2.777 72 T HA -0.073 4.277 4.350 0.000 0.000 0.266 72 T C 1.809 176.551 174.700 0.070 0.000 1.040 72 T CA 1.303 63.429 62.100 0.044 0.000 1.141 72 T CB -0.192 68.683 68.868 0.011 0.000 0.868 72 T HN 0.152 nan 8.240 nan 0.000 0.444 73 V N 2.873 122.823 119.914 0.060 0.000 2.323 73 V HA -0.138 3.982 4.120 0.000 0.000 0.244 73 V C 2.705 178.856 176.094 0.094 0.000 1.041 73 V CA 1.685 64.036 62.300 0.085 0.000 1.025 73 V CB -0.735 31.115 31.823 0.045 0.000 0.656 73 V HN 0.508 nan 8.190 nan 0.000 0.451 74 R N 0.763 121.303 120.500 0.066 0.000 2.127 74 R HA -0.214 4.126 4.340 0.000 0.000 0.238 74 R C 2.011 178.350 176.300 0.066 0.000 1.134 74 R CA 2.089 58.223 56.100 0.058 0.000 0.975 74 R CB -0.457 29.881 30.300 0.062 0.000 0.865 74 R HN 0.563 nan 8.270 nan 0.000 0.447 75 E N 0.279 120.528 120.200 0.082 0.000 2.140 75 E HA -0.162 4.188 4.350 0.000 0.000 0.191 75 E C 1.720 178.374 176.600 0.090 0.000 0.973 75 E CA 0.664 57.110 56.400 0.077 0.000 0.829 75 E CB -0.096 29.651 29.700 0.078 0.000 0.781 75 E HN 0.526 nan 8.360 nan 0.000 0.466 76 H N 0.791 119.876 119.070 0.025 0.000 2.387 76 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 76 H C 2.047 177.392 175.328 0.029 0.000 1.090 76 H CA 1.830 57.892 56.048 0.023 0.000 1.332 76 H CB -0.154 29.618 29.762 0.017 0.000 1.386 76 H HN 0.108 nan 8.280 nan 0.000 0.516 77 I N 0.125 120.659 120.570 -0.061 0.000 2.142 77 I HA -0.257 3.913 4.170 0.000 0.000 0.240 77 I C 2.741 178.824 176.117 -0.056 0.000 1.078 77 I CA 1.078 62.326 61.300 -0.086 0.000 1.343 77 I CB -0.569 37.430 38.000 -0.002 0.000 1.046 77 I HN 0.440 nan 8.210 nan 0.000 0.405 78 A N 0.434 123.250 122.820 -0.006 0.000 1.883 78 A HA -0.259 4.061 4.320 0.000 0.000 0.217 78 A C 2.199 179.774 177.584 -0.015 0.000 1.186 78 A CA 1.908 53.953 52.037 0.012 0.000 0.624 78 A CB -0.704 18.315 19.000 0.031 0.000 0.822 78 A HN 0.464 nan 8.150 nan 0.000 0.444 79 E N -0.684 119.495 120.200 -0.035 0.000 2.204 79 E HA -0.164 4.186 4.350 0.000 0.000 0.195 79 E C 1.933 178.491 176.600 -0.070 0.000 0.990 79 E CA 1.058 57.433 56.400 -0.041 0.000 0.821 79 E CB -0.066 29.623 29.700 -0.018 0.000 0.750 79 E HN 0.689 nan 8.360 nan 0.000 0.477 80 E N 0.221 120.350 120.200 -0.117 0.000 2.170 80 E HA -0.077 4.273 4.350 0.000 0.000 0.191 80 E C 2.234 178.862 176.600 0.045 0.000 0.981 80 E CA 0.735 57.089 56.400 -0.077 0.000 0.830 80 E CB 0.194 29.786 29.700 -0.181 0.000 0.775 80 E HN 0.403 nan 8.360 nan 0.000 0.470 81 I N -2.908 117.696 120.570 0.057 0.000 3.462 81 I HA 0.243 4.413 4.170 0.000 0.000 0.290 81 I C 2.327 178.517 176.117 0.122 0.000 1.236 81 I CA 0.427 61.829 61.300 0.170 0.000 1.418 81 I CB 0.010 38.091 38.000 0.134 0.000 1.102 81 I HN -0.174 nan 8.210 nan 0.000 0.441 82 A N 3.189 126.025 122.820 0.028 0.000 1.903 82 A HA -0.318 4.002 4.320 0.000 0.000 0.219 82 A C 2.351 179.901 177.584 -0.057 0.000 1.191 82 A CA 2.662 54.697 52.037 -0.003 0.000 0.638 82 A CB -1.090 17.898 19.000 -0.020 0.000 0.823 82 A HN 0.791 nan 8.150 nan 0.000 0.451 83 E N -1.617 118.471 120.200 -0.188 0.000 2.265 83 E HA -0.182 4.168 4.350 0.000 0.000 0.196 83 E C 1.411 177.794 176.600 -0.363 0.000 0.996 83 E CA 1.338 57.541 56.400 -0.327 0.000 0.832 83 E CB -0.419 28.985 29.700 -0.494 0.000 0.756 83 E HN 0.618 nan 8.360 nan 0.000 0.491 84 F N 0.926 120.874 119.950 -0.003 0.000 2.569 84 F HA 0.211 4.738 4.527 0.000 0.000 0.295 84 F C 2.021 177.820 175.800 -0.001 0.000 1.115 84 F CA 0.095 58.093 58.000 -0.002 0.000 1.450 84 F CB -0.147 38.852 39.000 -0.002 0.000 1.107 84 F HN -0.057 nan 8.300 nan 0.000 0.563 85 L N 0.448 121.755 121.223 0.139 0.000 1.990 85 L HA -0.203 4.137 4.340 0.000 0.000 0.213 85 L C -0.198 176.706 176.870 0.056 0.000 1.072 85 L CA 1.848 56.739 54.840 0.085 0.000 0.755 85 L CB -1.881 40.211 42.059 0.054 0.000 0.889 85 L HN 0.077 nan 8.230 nan 0.000 0.432 86 P HA -0.184 nan 4.420 nan 0.000 0.214 86 P C 1.197 178.516 177.300 0.032 0.000 1.163 86 P CA 1.382 64.495 63.100 0.023 0.000 0.889 86 P CB 0.038 31.742 31.700 0.008 0.000 0.790 87 E N -1.062 119.168 120.200 0.051 0.000 2.077 87 E HA -0.130 4.220 4.350 0.000 0.000 0.193 87 E C 2.087 178.718 176.600 0.052 0.000 0.989 87 E CA 1.266 57.699 56.400 0.055 0.000 0.800 87 E CB -0.999 28.751 29.700 0.083 0.000 0.746 87 E HN 0.232 nan 8.360 nan 0.000 0.452 88 M N 0.033 119.674 119.600 0.067 0.000 2.117 88 M HA -0.154 4.326 4.480 0.000 0.000 0.262 88 M C 2.026 178.341 176.300 0.024 0.000 1.065 88 M CA 1.142 56.469 55.300 0.045 0.000 1.114 88 M CB -0.066 32.565 32.600 0.053 0.000 1.361 88 M HN 0.034 nan 8.290 nan 0.000 0.408 89 V N -1.026 118.901 119.914 0.022 0.000 2.379 89 V HA -0.140 3.980 4.120 0.000 0.000 0.243 89 V C 2.244 178.341 176.094 0.004 0.000 1.035 89 V CA 1.062 63.365 62.300 0.006 0.000 1.035 89 V CB -0.377 31.446 31.823 0.000 0.000 0.673 89 V HN 0.224 nan 8.190 nan 0.000 0.457 90 V N 1.242 121.161 119.914 0.008 0.000 2.233 90 V HA -0.291 3.829 4.120 0.000 0.000 0.247 90 V C 2.924 179.022 176.094 0.006 0.000 1.050 90 V CA 2.830 65.134 62.300 0.006 0.000 1.010 90 V CB -1.231 30.597 31.823 0.007 0.000 0.637 90 V HN 0.814 nan 8.190 nan 0.000 0.444 91 T N -1.458 113.103 114.554 0.011 0.000 2.881 91 T HA -0.073 4.277 4.350 0.000 0.000 0.270 91 T C 1.891 176.594 174.700 0.005 0.000 1.068 91 T CA 1.526 63.632 62.100 0.009 0.000 1.131 91 T CB -0.641 68.236 68.868 0.014 0.000 0.871 91 T HN 0.491 nan 8.240 nan 0.000 0.479 92 G N 1.269 110.072 108.800 0.004 0.000 2.408 92 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 92 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 92 G C 1.543 176.440 174.900 -0.004 0.000 1.150 92 G CA 0.647 45.746 45.100 -0.001 0.000 0.776 92 G HN 0.564 nan 8.290 nan 0.000 0.542 93 I N 0.086 120.653 120.570 -0.005 0.000 2.233 93 I HA -0.158 4.012 4.170 0.000 0.000 0.243 93 I C 3.007 179.120 176.117 -0.005 0.000 1.093 93 I CA 0.941 62.236 61.300 -0.007 0.000 1.380 93 I CB -0.327 37.667 38.000 -0.009 0.000 1.067 93 I HN 0.218 nan 8.210 nan 0.000 0.413 94 Q N 0.193 119.991 119.800 -0.003 0.000 2.112 94 Q HA -0.321 4.019 4.340 0.000 0.000 0.206 94 Q C 2.198 178.197 176.000 -0.001 0.000 0.987 94 Q CA 1.901 57.703 55.803 -0.002 0.000 0.858 94 Q CB -0.201 28.537 28.738 0.000 0.000 0.905 94 Q HN 0.372 nan 8.270 nan 0.000 0.420 95 Q N 0.249 120.049 119.800 -0.000 0.000 2.079 95 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 95 Q C 1.867 177.867 176.000 -0.000 0.000 0.974 95 Q CA 1.710 57.514 55.803 0.000 0.000 0.840 95 Q CB -0.328 28.410 28.738 0.001 0.000 0.898 95 Q HN 0.376 nan 8.270 nan 0.000 0.430 96 A N 0.292 123.111 122.820 -0.002 0.000 1.930 96 A HA -0.184 4.136 4.320 0.000 0.000 0.217 96 A C 1.884 179.466 177.584 -0.003 0.000 1.175 96 A CA 1.525 53.560 52.037 -0.003 0.000 0.627 96 A CB -0.754 18.243 19.000 -0.006 0.000 0.815 96 A HN 0.449 nan 8.150 nan 0.000 0.443 97 N N -0.442 118.255 118.700 -0.005 0.000 2.094 97 N HA -0.157 4.583 4.740 0.000 0.000 0.191 97 N C 1.608 177.115 175.510 -0.004 0.000 1.023 97 N CA 1.622 54.667 53.050 -0.007 0.000 0.857 97 N CB -0.335 38.147 38.487 -0.009 0.000 1.013 97 N HN 0.349 nan 8.380 nan 0.000 0.426 98 M N 0.723 120.323 119.600 -0.000 0.000 2.288 98 M HA -0.011 4.470 4.480 0.000 0.000 0.266 98 M C 1.406 177.712 176.300 0.010 0.000 1.072 98 M CA 0.938 56.241 55.300 0.004 0.000 1.132 98 M CB -0.420 32.183 32.600 0.004 0.000 1.386 98 M HN 0.125 nan 8.290 nan 0.000 0.432 99 E N 0.314 120.519 120.200 0.008 0.000 2.058 99 E HA -0.224 4.126 4.350 0.000 0.000 0.194 99 E C 1.965 178.577 176.600 0.019 0.000 0.997 99 E CA 1.318 57.725 56.400 0.012 0.000 0.801 99 E CB -0.316 29.389 29.700 0.008 0.000 0.746 99 E HN 0.414 nan 8.360 nan 0.000 0.450 100 K N 0.661 121.070 120.400 0.016 0.000 2.026 100 K HA -0.096 4.224 4.320 0.000 0.000 0.208 100 K C 2.310 178.936 176.600 0.043 0.000 1.048 100 K CA 1.171 57.472 56.287 0.024 0.000 0.929 100 K CB -0.040 32.464 32.500 0.007 0.000 0.713 100 K HN -0.073 nan 8.250 nan 0.000 0.439 101 R N -0.117 120.399 120.500 0.027 0.000 2.096 101 R HA -0.019 4.321 4.340 0.000 0.000 0.235 101 R C 2.310 178.659 176.300 0.082 0.000 1.127 101 R CA 1.323 57.448 56.100 0.041 0.000 0.968 101 R CB -0.070 30.237 30.300 0.011 0.000 0.861 101 R HN 0.086 nan 8.270 nan 0.000 0.440 102 R N 0.336 120.867 120.500 0.052 0.000 2.092 102 R HA -0.104 4.237 4.340 0.000 0.000 0.231 102 R C 2.255 178.583 176.300 0.046 0.000 1.119 102 R CA 1.302 57.429 56.100 0.044 0.000 0.970 102 R CB -0.073 30.242 30.300 0.025 0.000 0.864 102 R HN 0.392 nan 8.270 nan 0.000 0.440 103 Q N -0.750 119.080 119.800 0.050 0.000 2.061 103 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 103 Q C 1.993 178.026 176.000 0.055 0.000 0.984 103 Q CA 1.910 57.740 55.803 0.044 0.000 0.846 103 Q CB -0.307 28.457 28.738 0.043 0.000 0.902 103 Q HN 0.489 nan 8.270 nan 0.000 0.421 104 H N 0.388 119.456 119.070 -0.002 0.000 2.387 104 H HA -0.151 4.405 4.556 0.000 0.000 0.299 104 H C 1.869 177.196 175.328 -0.002 0.000 1.099 104 H CA 1.441 57.487 56.048 -0.002 0.000 1.315 104 H CB -0.015 29.746 29.762 -0.002 0.000 1.380 104 H HN 0.164 nan 8.280 nan 0.000 0.513 105 L N 0.376 121.628 121.223 0.048 0.000 2.109 105 L HA -0.073 4.267 4.340 0.000 0.000 0.207 105 L C 1.887 178.729 176.870 -0.046 0.000 1.086 105 L CA 1.488 56.328 54.840 -0.000 0.000 0.760 105 L CB -0.403 41.685 42.059 0.048 0.000 0.910 105 L HN 0.236 nan 8.230 nan 0.000 0.437 106 E N 0.435 120.617 120.200 -0.030 0.000 2.017 106 E HA -0.234 4.116 4.350 0.000 0.000 0.193 106 E C 2.514 179.079 176.600 -0.060 0.000 0.997 106 E CA 1.823 58.203 56.400 -0.033 0.000 0.804 106 E CB -0.827 28.863 29.700 -0.017 0.000 0.757 106 E HN 0.561 nan 8.360 nan 0.000 0.448 107 R N 1.042 121.494 120.500 -0.080 0.000 2.119 107 R HA -0.142 4.198 4.340 0.000 0.000 0.246 107 R C 2.161 178.384 176.300 -0.128 0.000 1.146 107 R CA 2.396 58.436 56.100 -0.099 0.000 0.962 107 R CB -1.389 28.846 30.300 -0.109 0.000 0.863 107 R HN 0.233 nan 8.270 nan 0.000 0.442 108 M N 0.152 119.637 119.600 -0.192 0.000 2.132 108 M HA -0.030 4.450 4.480 0.000 0.000 0.263 108 M C 2.181 178.428 176.300 -0.088 0.000 1.065 108 M CA 2.464 57.661 55.300 -0.171 0.000 1.122 108 M CB -0.402 32.065 32.600 -0.222 0.000 1.365 108 M HN 0.370 nan 8.290 nan 0.000 0.411 109 T N 0.258 114.771 114.554 -0.068 0.000 2.857 109 T HA -0.102 4.248 4.350 0.000 0.000 0.266 109 T C 1.992 176.672 174.700 -0.034 0.000 1.048 109 T CA 1.891 63.967 62.100 -0.040 0.000 1.139 109 T CB -0.363 68.488 68.868 -0.028 0.000 0.874 109 T HN 0.659 nan 8.240 nan 0.000 0.455 110 Q N 0.593 120.370 119.800 -0.038 0.000 2.124 110 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 110 Q C 2.545 178.528 176.000 -0.029 0.000 0.977 110 Q CA 1.824 57.609 55.803 -0.030 0.000 0.850 110 Q CB -1.255 27.465 28.738 -0.030 0.000 0.901 110 Q HN 0.508 nan 8.270 nan 0.000 0.429 111 V N 1.020 120.911 119.914 -0.038 0.000 2.239 111 V HA -0.240 3.880 4.120 0.000 0.000 0.242 111 V C 2.672 178.751 176.094 -0.026 0.000 1.038 111 V CA 2.169 64.450 62.300 -0.033 0.000 1.002 111 V CB -0.594 31.205 31.823 -0.040 0.000 0.641 111 V HN 0.732 nan 8.190 nan 0.000 0.449 112 S N 0.455 116.138 115.700 -0.028 0.000 2.400 112 S HA -0.085 4.385 4.470 0.000 0.000 0.232 112 S C 1.589 176.180 174.600 -0.015 0.000 1.025 112 S CA 1.404 59.592 58.200 -0.020 0.000 0.993 112 S CB -0.319 62.869 63.200 -0.020 0.000 0.808 112 S HN 0.483 nan 8.310 nan 0.000 0.478 113 L N 0.823 122.036 121.223 -0.016 0.000 2.667 113 L HA 0.286 4.626 4.340 0.000 0.000 0.232 113 L C 0.344 177.208 176.870 -0.011 0.000 1.138 113 L CA -0.149 54.684 54.840 -0.012 0.000 0.921 113 L CB -0.003 42.049 42.059 -0.012 0.000 1.180 113 L HN 0.110 nan 8.230 nan 0.000 0.487 114 S N 0.000 115.693 115.700 -0.012 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 114 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517