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 3koz_1_H DATA FIRST_RESID 5 DATA SEQUENCE DDFQQRRAHL ANLSDEELQT RFWEMAEKIV DPLLDLGKKN TTPSIERSVL DATA SEQUENCE LRMGFSSLEA KAIVDKTMDR GLMGKGAGHI VYKIAKEKNI SVREAGLALS DATA SEQUENCE EGKYWDDAIQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.334 176.300 0.056 0.000 2.045 5 D CA 0.000 54.059 54.000 0.098 0.000 0.868 5 D CB 0.000 40.849 40.800 0.082 0.000 0.688 6 D N -0.426 120.009 120.400 0.058 0.000 4.344 6 D HA -0.283 4.358 4.640 0.001 0.000 0.144 6 D C 1.294 177.674 176.300 0.133 0.000 0.730 6 D CA 2.152 56.206 54.000 0.091 0.000 1.156 6 D CB -1.319 39.540 40.800 0.098 0.000 0.570 6 D HN 0.985 nan 8.370 nan 0.000 0.533 7 F N 1.738 121.694 119.950 0.010 0.000 2.069 7 F HA -0.169 4.359 4.527 0.001 0.000 0.298 7 F C 2.626 178.431 175.800 0.008 0.000 1.113 7 F CA 2.530 60.535 58.000 0.009 0.000 1.214 7 F CB -0.565 38.436 39.000 0.002 0.000 0.978 7 F HN 0.194 nan 8.300 nan 0.000 0.474 8 Q N 0.037 119.768 119.800 -0.116 0.000 2.181 8 Q HA -0.267 4.073 4.340 0.001 0.000 0.205 8 Q C 2.239 178.140 176.000 -0.165 0.000 0.980 8 Q CA 1.791 57.467 55.803 -0.213 0.000 0.862 8 Q CB -0.702 27.992 28.738 -0.072 0.000 0.905 8 Q HN 0.629 nan 8.270 nan 0.000 0.429 9 Q N 0.183 119.936 119.800 -0.079 0.000 2.187 9 Q HA -0.021 4.319 4.340 0.001 0.000 0.199 9 Q C 1.751 177.732 176.000 -0.031 0.000 0.957 9 Q CA 0.715 56.493 55.803 -0.041 0.000 0.857 9 Q CB 0.286 29.021 28.738 -0.004 0.000 0.929 9 Q HN 0.224 nan 8.270 nan 0.000 0.453 10 R N -0.315 120.159 120.500 -0.044 0.000 2.246 10 R HA 0.027 4.368 4.340 0.001 0.000 0.199 10 R C 1.888 178.195 176.300 0.010 0.000 0.984 10 R CA 0.839 56.958 56.100 0.032 0.000 1.015 10 R CB 0.204 30.557 30.300 0.089 0.000 0.930 10 R HN 0.249 nan 8.270 nan 0.000 0.475 11 R N -0.136 120.212 120.500 -0.253 0.000 2.290 11 R HA 0.295 4.636 4.340 0.001 0.000 0.197 11 R C 1.959 178.054 176.300 -0.342 0.000 0.913 11 R CA 0.724 56.590 56.100 -0.390 0.000 1.040 11 R CB -0.145 29.745 30.300 -0.684 0.000 0.992 11 R HN -0.059 nan 8.270 nan 0.000 0.500 12 A N 3.314 126.033 122.820 -0.169 0.000 1.944 12 A HA -0.303 4.018 4.320 0.001 0.000 0.222 12 A C 1.926 179.464 177.584 -0.077 0.000 1.237 12 A CA 2.105 54.087 52.037 -0.091 0.000 0.668 12 A CB -1.262 17.732 19.000 -0.010 0.000 0.830 12 A HN 0.783 nan 8.150 nan 0.000 0.471 13 H N -1.068 117.967 119.070 -0.058 0.000 2.556 13 H HA 0.210 4.766 4.556 0.001 0.000 0.268 13 H C 1.478 176.789 175.328 -0.027 0.000 0.996 13 H CA 1.101 57.128 56.048 -0.035 0.000 1.157 13 H CB -0.423 29.324 29.762 -0.025 0.000 1.355 13 H HN 0.516 nan 8.280 nan 0.000 0.597 14 L N 0.069 121.032 121.223 -0.433 0.000 2.408 14 L HA 0.245 4.585 4.340 0.001 0.000 0.215 14 L C 2.895 179.680 176.870 -0.142 0.000 1.081 14 L CA 0.508 55.176 54.840 -0.287 0.000 0.840 14 L CB -0.238 41.615 42.059 -0.344 0.000 1.002 14 L HN 0.229 nan 8.230 nan 0.000 0.468 15 A N 1.035 123.773 122.820 -0.137 0.000 2.009 15 A HA -0.295 4.025 4.320 0.001 0.000 0.222 15 A C 1.856 179.409 177.584 -0.051 0.000 1.175 15 A CA 2.428 54.413 52.037 -0.088 0.000 0.651 15 A CB -0.870 18.081 19.000 -0.080 0.000 0.815 15 A HN 0.593 nan 8.150 nan 0.000 0.459 16 N N -1.075 117.602 118.700 -0.038 0.000 2.412 16 N HA 0.216 4.957 4.740 0.001 0.000 0.184 16 N C -0.232 175.271 175.510 -0.011 0.000 1.101 16 N CA -0.389 52.650 53.050 -0.018 0.000 0.881 16 N CB 0.008 38.491 38.487 -0.007 0.000 0.969 16 N HN 0.420 nan 8.380 nan 0.000 0.459 17 L N 1.365 122.579 121.223 -0.016 0.000 2.439 17 L HA 0.121 4.461 4.340 0.001 0.000 0.269 17 L C 1.047 177.916 176.870 -0.002 0.000 1.179 17 L CA -0.528 54.310 54.840 -0.002 0.000 0.828 17 L CB 0.793 42.851 42.059 -0.002 0.000 1.106 17 L HN 0.148 nan 8.230 nan 0.000 0.467 18 S N 0.387 116.092 115.700 0.008 0.000 2.633 18 S HA 0.081 4.552 4.470 0.001 0.000 0.257 18 S C 0.526 175.133 174.600 0.011 0.000 1.265 18 S CA -0.667 57.538 58.200 0.008 0.000 0.980 18 S CB 0.799 64.007 63.200 0.013 0.000 1.017 18 S HN 0.590 nan 8.310 nan 0.000 0.577 19 D N 0.459 120.866 120.400 0.011 0.000 2.224 19 D HA 0.024 4.664 4.640 0.001 0.000 0.205 19 D C 1.704 178.021 176.300 0.027 0.000 0.965 19 D CA 1.016 55.023 54.000 0.011 0.000 0.852 19 D CB -0.272 40.532 40.800 0.007 0.000 0.947 19 D HN 0.606 nan 8.370 nan 0.000 0.494 20 E N 0.552 120.772 120.200 0.034 0.000 2.170 20 E HA -0.027 4.324 4.350 0.001 0.000 0.191 20 E C 1.867 178.505 176.600 0.063 0.000 0.981 20 E CA 0.440 56.871 56.400 0.051 0.000 0.830 20 E CB 0.031 29.757 29.700 0.042 0.000 0.775 20 E HN 0.339 nan 8.360 nan 0.000 0.470 21 E N 0.180 120.409 120.200 0.049 0.000 2.051 21 E HA -0.186 4.164 4.350 0.001 0.000 0.192 21 E C 1.901 178.541 176.600 0.067 0.000 0.991 21 E CA 0.790 57.222 56.400 0.054 0.000 0.799 21 E CB -0.116 29.607 29.700 0.037 0.000 0.748 21 E HN 0.086 nan 8.360 nan 0.000 0.449 22 L N 1.575 122.828 121.223 0.051 0.000 2.012 22 L HA -0.260 4.081 4.340 0.001 0.000 0.210 22 L C 2.389 179.313 176.870 0.090 0.000 1.073 22 L CA 2.120 56.990 54.840 0.050 0.000 0.748 22 L CB -0.515 41.553 42.059 0.014 0.000 0.891 22 L HN 0.139 nan 8.230 nan 0.000 0.431 23 Q N -2.714 117.143 119.800 0.095 0.000 2.444 23 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 23 Q C 1.336 177.520 176.000 0.306 0.000 0.948 23 Q CA 1.207 57.102 55.803 0.153 0.000 0.946 23 Q CB -0.078 28.729 28.738 0.113 0.000 1.027 23 Q HN 0.416 nan 8.270 nan 0.000 0.513 24 T N 1.226 115.914 114.554 0.223 0.000 2.976 24 T HA -0.026 4.325 4.350 0.001 0.000 0.257 24 T C 1.587 176.415 174.700 0.214 0.000 1.051 24 T CA 1.103 63.345 62.100 0.236 0.000 1.141 24 T CB 0.033 68.992 68.868 0.151 0.000 0.881 24 T HN 0.536 nan 8.240 nan 0.000 0.461 25 R N 0.163 120.759 120.500 0.160 0.000 2.236 25 R HA 0.110 4.450 4.340 0.001 0.000 0.208 25 R C 2.064 178.424 176.300 0.099 0.000 1.036 25 R CA 0.626 56.796 56.100 0.117 0.000 1.001 25 R CB -0.815 29.538 30.300 0.089 0.000 0.896 25 R HN 0.341 nan 8.270 nan 0.000 0.464 26 F N 1.118 121.050 119.950 -0.030 0.000 2.075 26 F HA -0.115 4.412 4.527 0.001 0.000 0.297 26 F C 1.355 177.026 175.800 -0.214 0.000 1.113 26 F CA 1.440 59.336 58.000 -0.174 0.000 1.218 26 F CB -0.211 38.610 39.000 -0.298 0.000 0.984 26 F HN -0.054 nan 8.300 nan 0.000 0.472 27 W N 1.113 122.476 121.300 0.105 0.000 2.518 27 W HA -0.019 4.641 4.660 0.000 0.000 0.273 27 W C 2.320 178.808 176.519 -0.053 0.000 1.247 27 W CA 0.981 58.322 57.345 -0.006 0.000 1.288 27 W CB -0.279 29.249 29.460 0.113 0.000 1.107 27 W HN 0.144 nan 8.180 nan 0.000 0.586 28 E N 0.096 120.396 120.200 0.166 0.000 2.028 28 E HA -0.199 4.151 4.350 0.001 0.000 0.190 28 E C 2.050 178.661 176.600 0.018 0.000 0.984 28 E CA 1.232 57.688 56.400 0.094 0.000 0.800 28 E CB -0.835 28.912 29.700 0.077 0.000 0.758 28 E HN 0.260 nan 8.360 nan 0.000 0.448 29 M N 1.374 120.950 119.600 -0.039 0.000 2.088 29 M HA -0.257 4.223 4.480 0.001 0.000 0.256 29 M C 2.686 178.903 176.300 -0.139 0.000 1.071 29 M CA 1.910 57.153 55.300 -0.095 0.000 1.097 29 M CB -0.633 31.887 32.600 -0.133 0.000 1.315 29 M HN 0.245 nan 8.290 nan 0.000 0.406 30 A N -0.101 122.567 122.820 -0.253 0.000 1.903 30 A HA -0.279 4.042 4.320 0.001 0.000 0.219 30 A C 1.966 179.527 177.584 -0.039 0.000 1.191 30 A CA 2.340 54.242 52.037 -0.226 0.000 0.638 30 A CB -0.976 17.824 19.000 -0.333 0.000 0.823 30 A HN 0.634 nan 8.150 nan 0.000 0.451 31 E N -0.349 119.874 120.200 0.037 0.000 2.072 31 E HA -0.198 4.153 4.350 0.001 0.000 0.191 31 E C 2.009 178.621 176.600 0.019 0.000 0.985 31 E CA 1.285 57.719 56.400 0.056 0.000 0.801 31 E CB -0.124 29.624 29.700 0.080 0.000 0.750 31 E HN 0.608 nan 8.360 nan 0.000 0.452 32 K N 0.201 120.603 120.400 0.004 0.000 2.113 32 K HA -0.167 4.153 4.320 0.001 0.000 0.208 32 K C 2.137 178.729 176.600 -0.013 0.000 1.047 32 K CA 1.445 57.729 56.287 -0.005 0.000 0.928 32 K CB -0.133 32.360 32.500 -0.012 0.000 0.716 32 K HN 0.294 nan 8.250 nan 0.000 0.446 33 I N 0.622 121.176 120.570 -0.028 0.000 2.439 33 I HA -0.188 3.983 4.170 0.001 0.000 0.251 33 I C 2.082 178.190 176.117 -0.015 0.000 1.139 33 I CA 0.830 62.112 61.300 -0.030 0.000 1.438 33 I CB -0.000 37.967 38.000 -0.054 0.000 1.085 33 I HN 0.009 nan 8.210 nan 0.000 0.427 34 V N -3.273 116.638 119.914 -0.005 0.000 3.235 34 V HA -0.035 4.086 4.120 0.001 0.000 0.259 34 V C 1.782 177.881 176.094 0.008 0.000 1.133 34 V CA 0.760 63.063 62.300 0.006 0.000 1.128 34 V CB -0.538 31.297 31.823 0.020 0.000 0.757 34 V HN 0.192 nan 8.190 nan 0.000 0.469 35 D N 1.986 122.390 120.400 0.007 0.000 2.137 35 D HA -0.113 4.527 4.640 0.001 0.000 0.189 35 D C 0.002 176.305 176.300 0.005 0.000 0.998 35 D CA 2.491 56.495 54.000 0.007 0.000 0.839 35 D CB -1.682 39.122 40.800 0.006 0.000 0.962 35 D HN 0.381 nan 8.370 nan 0.000 0.446 36 P HA -0.127 nan 4.420 nan 0.000 0.217 36 P C 1.692 178.994 177.300 0.003 0.000 1.148 36 P CA 1.014 64.115 63.100 0.002 0.000 0.834 36 P CB -0.090 31.609 31.700 -0.000 0.000 0.783 37 L N -2.137 119.089 121.223 0.004 0.000 2.068 37 L HA -0.091 4.250 4.340 0.001 0.000 0.204 37 L C 2.488 179.363 176.870 0.007 0.000 1.076 37 L CA 0.999 55.843 54.840 0.005 0.000 0.753 37 L CB -1.066 40.997 42.059 0.006 0.000 0.910 37 L HN -0.066 nan 8.230 nan 0.000 0.439 38 L N -0.054 121.174 121.223 0.009 0.000 2.013 38 L HA -0.278 4.062 4.340 0.001 0.000 0.212 38 L C 2.220 179.095 176.870 0.007 0.000 1.073 38 L CA 1.383 56.229 54.840 0.009 0.000 0.753 38 L CB -0.638 41.426 42.059 0.010 0.000 0.890 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 D N 0.000 120.404 120.400 0.006 0.000 2.116 39 D HA -0.203 4.438 4.640 0.001 0.000 0.193 39 D C 2.312 178.615 176.300 0.006 0.000 0.998 39 D CA 1.281 55.285 54.000 0.006 0.000 0.836 39 D CB -0.184 40.619 40.800 0.005 0.000 0.951 39 D HN 0.168 nan 8.370 nan 0.000 0.449 40 L N -0.052 121.175 121.223 0.006 0.000 1.990 40 L HA -0.169 4.171 4.340 0.001 0.000 0.213 40 L C 2.616 179.490 176.870 0.008 0.000 1.072 40 L CA 1.588 56.432 54.840 0.006 0.000 0.755 40 L CB -0.974 41.088 42.059 0.006 0.000 0.889 40 L HN 0.160 nan 8.230 nan 0.000 0.432 41 G N -0.296 108.509 108.800 0.008 0.000 2.503 41 G HA2 -0.294 3.667 3.960 0.001 0.000 0.221 41 G HA3 -0.294 3.667 3.960 0.001 0.000 0.221 41 G C 1.724 176.628 174.900 0.008 0.000 1.131 41 G CA 0.945 46.050 45.100 0.008 0.000 0.756 41 G HN 0.328 nan 8.290 nan 0.000 0.572 42 K N 0.048 120.453 120.400 0.007 0.000 2.062 42 K HA 0.007 4.327 4.320 0.001 0.000 0.205 42 K C 2.374 178.979 176.600 0.008 0.000 1.051 42 K CA 1.125 57.416 56.287 0.006 0.000 0.941 42 K CB -0.040 32.463 32.500 0.005 0.000 0.719 42 K HN 0.229 nan 8.250 nan 0.000 0.440 43 K N -0.058 120.347 120.400 0.009 0.000 2.379 43 K HA 0.096 4.417 4.320 0.001 0.000 0.194 43 K C 0.282 176.890 176.600 0.012 0.000 1.031 43 K CA 0.167 56.460 56.287 0.010 0.000 1.037 43 K CB 0.339 32.844 32.500 0.009 0.000 0.824 43 K HN 0.075 nan 8.250 nan 0.000 0.516 44 N N 0.092 118.800 118.700 0.012 0.000 2.381 44 N HA 0.222 4.963 4.740 0.001 0.000 0.294 44 N C -0.846 174.673 175.510 0.015 0.000 1.216 44 N CA -0.289 52.769 53.050 0.013 0.000 0.803 44 N CB 2.203 40.697 38.487 0.011 0.000 1.372 44 N HN -0.184 nan 8.380 nan 0.000 0.500 45 T N -1.137 113.427 114.554 0.017 0.000 2.773 45 T HA 0.733 5.084 4.350 0.001 0.000 0.278 45 T C -0.750 173.960 174.700 0.016 0.000 1.011 45 T CA -0.293 61.818 62.100 0.019 0.000 1.014 45 T CB 1.301 70.184 68.868 0.025 0.000 1.293 45 T HN 0.708 nan 8.240 nan 0.000 0.554 46 T N -0.873 113.691 114.554 0.017 0.000 2.792 46 T HA 0.567 4.917 4.350 0.001 0.000 0.303 46 T C -2.459 172.250 174.700 0.015 0.000 1.310 46 T CA -1.254 60.854 62.100 0.013 0.000 1.007 46 T CB 1.171 70.046 68.868 0.012 0.000 1.335 46 T HN 0.303 nan 8.240 nan 0.000 0.504 47 P HA -0.026 nan 4.420 nan 0.000 0.219 47 P C 1.746 179.056 177.300 0.016 0.000 1.150 47 P CA 1.377 64.484 63.100 0.011 0.000 0.814 47 P CB -0.013 31.689 31.700 0.004 0.000 0.787 48 S N -1.111 114.598 115.700 0.016 0.000 2.395 48 S HA -0.051 4.420 4.470 0.001 0.000 0.225 48 S C 1.980 176.594 174.600 0.023 0.000 1.027 48 S CA 0.621 58.833 58.200 0.019 0.000 0.965 48 S CB -1.502 61.708 63.200 0.016 0.000 0.812 48 S HN 0.026 nan 8.310 nan 0.000 0.482 49 I N 1.879 122.461 120.570 0.022 0.000 2.163 49 I HA -0.167 4.004 4.170 0.001 0.000 0.243 49 I C 2.866 179.001 176.117 0.030 0.000 1.085 49 I CA 1.565 62.880 61.300 0.024 0.000 1.347 49 I CB -0.440 37.573 38.000 0.021 0.000 1.044 49 I HN 0.274 nan 8.210 nan 0.000 0.408 50 E N 0.999 121.218 120.200 0.032 0.000 2.051 50 E HA -0.176 4.174 4.350 0.001 0.000 0.192 50 E C 2.263 178.889 176.600 0.042 0.000 0.991 50 E CA 1.244 57.668 56.400 0.039 0.000 0.799 50 E CB -0.332 29.391 29.700 0.038 0.000 0.748 50 E HN 0.491 nan 8.360 nan 0.000 0.449 51 R N 0.777 121.299 120.500 0.037 0.000 2.096 51 R HA -0.070 4.270 4.340 0.001 0.000 0.235 51 R C 2.583 178.917 176.300 0.058 0.000 1.127 51 R CA 1.455 57.581 56.100 0.044 0.000 0.968 51 R CB -0.490 29.833 30.300 0.037 0.000 0.861 51 R HN 0.204 nan 8.270 nan 0.000 0.440 52 S N 0.761 116.490 115.700 0.048 0.000 2.368 52 S HA -0.112 4.358 4.470 0.001 0.000 0.225 52 S C 2.177 176.812 174.600 0.058 0.000 1.030 52 S CA 1.333 59.562 58.200 0.048 0.000 0.999 52 S CB -0.552 62.669 63.200 0.035 0.000 0.844 52 S HN 0.073 nan 8.310 nan 0.000 0.459 53 V N 2.508 122.456 119.914 0.056 0.000 2.233 53 V HA -0.177 3.944 4.120 0.001 0.000 0.247 53 V C 2.678 178.835 176.094 0.105 0.000 1.050 53 V CA 2.168 64.507 62.300 0.065 0.000 1.010 53 V CB -0.977 30.880 31.823 0.056 0.000 0.637 53 V HN 0.489 nan 8.190 nan 0.000 0.444 54 L N -0.888 120.407 121.223 0.121 0.000 2.013 54 L HA -0.243 4.098 4.340 0.001 0.000 0.212 54 L C 2.493 179.539 176.870 0.294 0.000 1.073 54 L CA 1.579 56.546 54.840 0.211 0.000 0.753 54 L CB -0.646 41.468 42.059 0.092 0.000 0.890 54 L HN 0.307 nan 8.230 nan 0.000 0.432 55 L N -0.507 120.822 121.223 0.177 0.000 1.990 55 L HA -0.292 4.049 4.340 0.001 0.000 0.213 55 L C 2.895 179.828 176.870 0.105 0.000 1.072 55 L CA 1.581 56.503 54.840 0.137 0.000 0.755 55 L CB -0.406 41.704 42.059 0.086 0.000 0.889 55 L HN 0.235 nan 8.230 nan 0.000 0.432 56 R N -0.909 119.643 120.500 0.087 0.000 2.120 56 R HA -0.127 4.213 4.340 0.001 0.000 0.234 56 R C 2.250 178.583 176.300 0.055 0.000 1.123 56 R CA 1.228 57.361 56.100 0.055 0.000 0.975 56 R CB -0.156 30.168 30.300 0.041 0.000 0.866 56 R HN 0.390 nan 8.270 nan 0.000 0.446 57 M N -1.418 118.251 119.600 0.114 0.000 2.394 57 M HA 0.036 4.516 4.480 0.001 0.000 0.264 57 M C 0.797 177.062 176.300 -0.059 0.000 1.073 57 M CA 1.355 56.723 55.300 0.114 0.000 1.111 57 M CB 0.615 33.392 32.600 0.295 0.000 1.401 57 M HN 0.471 nan 8.290 nan 0.000 0.448 58 G N 0.233 108.966 108.800 -0.111 0.000 2.165 58 G HA2 -0.090 3.870 3.960 0.001 0.000 0.144 58 G HA3 -0.090 3.870 3.960 0.001 0.000 0.144 58 G C -0.492 174.077 174.900 -0.552 0.000 1.049 58 G CA -0.838 44.063 45.100 -0.332 0.000 0.741 58 G HN 0.290 nan 8.290 nan 0.000 0.493 59 F N 1.808 121.777 119.950 0.032 0.000 2.507 59 F HA 0.725 5.252 4.527 0.000 0.000 0.327 59 F C 1.109 176.928 175.800 0.031 0.000 1.068 59 F CA -0.516 57.505 58.000 0.035 0.000 0.965 59 F CB 1.746 40.773 39.000 0.045 0.000 1.192 59 F HN 0.192 nan 8.300 nan 0.000 0.476 60 S N -0.202 115.622 115.700 0.206 0.000 2.584 60 S HA 0.087 4.557 4.470 0.001 0.000 0.270 60 S C 1.130 175.805 174.600 0.125 0.000 1.346 60 S CA -0.138 58.137 58.200 0.126 0.000 1.018 60 S CB 1.090 64.346 63.200 0.093 0.000 0.899 60 S HN 0.781 nan 8.310 nan 0.000 0.542 61 S N 1.731 117.482 115.700 0.084 0.000 2.419 61 S HA -0.096 4.374 4.470 0.001 0.000 0.233 61 S C 1.682 176.317 174.600 0.059 0.000 1.016 61 S CA 0.886 59.126 58.200 0.067 0.000 0.974 61 S CB -0.932 62.297 63.200 0.048 0.000 0.786 61 S HN 0.667 nan 8.310 nan 0.000 0.492 62 L N 1.074 122.334 121.223 0.060 0.000 2.056 62 L HA -0.049 4.292 4.340 0.001 0.000 0.207 62 L C 2.910 179.814 176.870 0.057 0.000 1.078 62 L CA 1.602 56.472 54.840 0.051 0.000 0.749 62 L CB -0.547 41.540 42.059 0.048 0.000 0.901 62 L HN 0.348 nan 8.230 nan 0.000 0.433 63 E N 0.008 120.260 120.200 0.086 0.000 2.150 63 E HA -0.169 4.181 4.350 0.001 0.000 0.193 63 E C 2.269 178.893 176.600 0.040 0.000 0.985 63 E CA 1.004 57.459 56.400 0.091 0.000 0.814 63 E CB -0.099 29.717 29.700 0.194 0.000 0.752 63 E HN 0.483 nan 8.360 nan 0.000 0.466 64 A N 1.689 124.545 122.820 0.059 0.000 1.897 64 A HA -0.180 4.141 4.320 0.001 0.000 0.215 64 A C 2.074 179.668 177.584 0.017 0.000 1.181 64 A CA 1.230 53.283 52.037 0.027 0.000 0.620 64 A CB -0.278 18.761 19.000 0.065 0.000 0.821 64 A HN 0.012 nan 8.150 nan 0.000 0.443 65 K N -0.041 120.373 120.400 0.024 0.000 2.057 65 K HA -0.099 4.221 4.320 0.001 0.000 0.207 65 K C 2.178 178.779 176.600 0.002 0.000 1.049 65 K CA 1.206 57.499 56.287 0.011 0.000 0.931 65 K CB -0.369 32.139 32.500 0.012 0.000 0.714 65 K HN 0.340 nan 8.250 nan 0.000 0.440 66 A N 1.884 124.711 122.820 0.011 0.000 1.849 66 A HA -0.215 4.106 4.320 0.001 0.000 0.217 66 A C 2.186 179.780 177.584 0.017 0.000 1.202 66 A CA 2.011 54.056 52.037 0.012 0.000 0.629 66 A CB -0.860 18.160 19.000 0.034 0.000 0.834 66 A HN 0.343 nan 8.150 nan 0.000 0.447 67 I N -0.448 120.150 120.570 0.047 0.000 2.118 67 I HA -0.265 3.905 4.170 0.001 0.000 0.241 67 I C 2.352 178.511 176.117 0.069 0.000 1.070 67 I CA 1.609 62.984 61.300 0.125 0.000 1.327 67 I CB -0.355 37.670 38.000 0.041 0.000 1.034 67 I HN 0.185 nan 8.210 nan 0.000 0.405 68 V N 0.515 120.441 119.914 0.021 0.000 2.490 68 V HA -0.267 3.854 4.120 0.001 0.000 0.250 68 V C 1.991 178.059 176.094 -0.044 0.000 1.061 68 V CA 1.789 64.091 62.300 0.004 0.000 1.064 68 V CB -0.745 31.083 31.823 0.009 0.000 0.670 68 V HN 0.412 nan 8.190 nan 0.000 0.461 69 D N 0.436 120.797 120.400 -0.065 0.000 2.084 69 D HA -0.132 4.509 4.640 0.001 0.000 0.196 69 D C 2.227 178.407 176.300 -0.198 0.000 0.985 69 D CA 1.191 55.129 54.000 -0.104 0.000 0.826 69 D CB -0.269 40.479 40.800 -0.087 0.000 0.978 69 D HN 0.423 nan 8.370 nan 0.000 0.456 70 K N 0.341 120.557 120.400 -0.306 0.000 2.103 70 K HA -0.095 4.226 4.320 0.001 0.000 0.207 70 K C 2.136 178.330 176.600 -0.677 0.000 1.048 70 K CA 1.143 57.035 56.287 -0.658 0.000 0.930 70 K CB -0.469 31.368 32.500 -1.105 0.000 0.716 70 K HN 0.110 nan 8.250 nan 0.000 0.444 71 T N 1.876 116.216 114.554 -0.355 0.000 2.708 71 T HA -0.120 4.230 4.350 0.001 0.000 0.266 71 T C 1.951 176.585 174.700 -0.110 0.000 1.037 71 T CA 1.386 63.412 62.100 -0.124 0.000 1.146 71 T CB -0.116 68.788 68.868 0.060 0.000 0.865 71 T HN 0.189 nan 8.240 nan 0.000 0.435 72 M N 0.855 120.393 119.600 -0.104 0.000 2.229 72 M HA -0.085 4.395 4.480 0.001 0.000 0.264 72 M C 1.789 178.031 176.300 -0.097 0.000 1.063 72 M CA 1.184 56.439 55.300 -0.076 0.000 1.114 72 M CB -0.291 32.275 32.600 -0.058 0.000 1.387 72 M HN 0.068 nan 8.290 nan 0.000 0.420 73 D N 0.135 120.444 120.400 -0.151 0.000 2.219 73 D HA -0.094 4.546 4.640 0.001 0.000 0.205 73 D C 1.415 177.636 176.300 -0.132 0.000 0.970 73 D CA 1.118 55.029 54.000 -0.149 0.000 0.851 73 D CB -0.082 40.598 40.800 -0.200 0.000 0.943 73 D HN 0.284 nan 8.370 nan 0.000 0.488 74 R N -0.580 119.832 120.500 -0.147 0.000 2.393 74 R HA 0.276 4.617 4.340 0.001 0.000 0.244 74 R C 0.929 177.212 176.300 -0.029 0.000 0.920 74 R CA 0.271 56.322 56.100 -0.081 0.000 1.076 74 R CB 0.583 30.842 30.300 -0.068 0.000 1.119 74 R HN 0.002 nan 8.270 nan 0.000 0.524 75 G N 1.228 110.008 108.800 -0.034 0.000 2.366 75 G HA2 -0.242 3.719 3.960 0.001 0.000 0.299 75 G HA3 -0.242 3.719 3.960 0.001 0.000 0.299 75 G C 0.137 175.042 174.900 0.009 0.000 1.020 75 G CA 0.030 45.123 45.100 -0.012 0.000 1.026 75 G HN 0.222 nan 8.290 nan 0.000 0.512 76 L N -0.427 120.808 121.223 0.020 0.000 2.906 76 L HA 0.416 4.756 4.340 0.001 0.000 0.255 76 L C 2.381 179.282 176.870 0.051 0.000 1.166 76 L CA 0.050 54.920 54.840 0.049 0.000 0.977 76 L CB 0.029 42.149 42.059 0.101 0.000 1.313 76 L HN 0.316 nan 8.230 nan 0.000 0.549 77 M N -0.607 119.014 119.600 0.035 0.000 2.108 77 M HA -0.065 4.415 4.480 0.001 0.000 0.261 77 M C 2.143 178.471 176.300 0.047 0.000 1.066 77 M CA 1.615 56.939 55.300 0.039 0.000 1.107 77 M CB -1.544 31.070 32.600 0.022 0.000 1.356 77 M HN 0.347 nan 8.290 nan 0.000 0.406 78 G N -0.029 108.796 108.800 0.041 0.000 2.535 78 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 78 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 78 G C 1.633 176.574 174.900 0.069 0.000 1.122 78 G CA 0.585 45.713 45.100 0.047 0.000 0.769 78 G HN 0.311 nan 8.290 nan 0.000 0.549 79 K N 0.217 120.661 120.400 0.073 0.000 2.400 79 K HA 0.192 4.512 4.320 0.001 0.000 0.194 79 K C 1.148 177.853 176.600 0.176 0.000 1.033 79 K CA 0.512 56.861 56.287 0.103 0.000 1.021 79 K CB -0.083 32.417 32.500 -0.001 0.000 0.808 79 K HN 0.424 nan 8.250 nan 0.000 0.505 80 G N 0.960 109.836 108.800 0.126 0.000 3.399 80 G HA2 -0.120 3.841 3.960 0.001 0.000 0.685 80 G HA3 -0.120 3.841 3.960 0.001 0.000 0.685 80 G C 0.769 175.750 174.900 0.136 0.000 0.952 80 G CA -0.088 45.090 45.100 0.129 0.000 0.793 80 G HN 0.198 nan 8.290 nan 0.000 0.492 81 A N 1.873 124.755 122.820 0.103 0.000 1.972 81 A HA 0.226 4.547 4.320 0.001 0.000 0.219 81 A C 2.822 180.461 177.584 0.092 0.000 1.169 81 A CA 2.588 54.687 52.037 0.102 0.000 0.635 81 A CB -0.665 18.383 19.000 0.080 0.000 0.810 81 A HN 2.292 nan 8.150 nan 0.000 0.446 82 G N -1.237 107.623 108.800 0.101 0.000 2.459 82 G HA2 -0.319 3.642 3.960 0.001 0.000 0.217 82 G HA3 -0.319 3.642 3.960 0.001 0.000 0.217 82 G C 1.478 176.491 174.900 0.189 0.000 1.183 82 G CA 1.267 46.439 45.100 0.119 0.000 0.776 82 G HN 0.796 nan 8.290 nan 0.000 0.552 83 H N 0.187 119.298 119.070 0.069 0.000 2.321 83 H HA -0.154 4.403 4.556 0.001 0.000 0.295 83 H C 2.600 177.993 175.328 0.108 0.000 1.102 83 H CA 1.270 57.378 56.048 0.099 0.000 1.266 83 H CB 0.028 29.832 29.762 0.069 0.000 1.363 83 H HN 0.237 nan 8.280 nan 0.000 0.492 84 I N 0.416 121.045 120.570 0.099 0.000 2.069 84 I HA -0.284 3.886 4.170 0.001 0.000 0.237 84 I C 2.621 178.725 176.117 -0.021 0.000 1.053 84 I CA 1.143 62.423 61.300 -0.033 0.000 1.311 84 I CB -1.258 36.720 38.000 -0.038 0.000 1.030 84 I HN 0.245 nan 8.210 nan 0.000 0.398 85 V N 0.278 120.203 119.914 0.018 0.000 2.469 85 V HA -0.309 3.811 4.120 0.001 0.000 0.251 85 V C 2.348 178.510 176.094 0.112 0.000 1.064 85 V CA 1.902 64.216 62.300 0.023 0.000 1.066 85 V CB -0.955 30.891 31.823 0.038 0.000 0.667 85 V HN 0.368 nan 8.190 nan 0.000 0.461 86 Y N 1.795 122.130 120.300 0.058 0.000 2.114 86 Y HA -0.149 4.401 4.550 0.001 0.000 0.284 86 Y C 2.571 178.495 175.900 0.040 0.000 1.119 86 Y CA 2.480 60.621 58.100 0.069 0.000 1.108 86 Y CB -0.922 37.599 38.460 0.103 0.000 0.995 86 Y HN 0.141 nan 8.280 nan 0.000 0.491 87 K N 1.034 121.457 120.400 0.037 0.000 2.034 87 K HA -0.202 4.119 4.320 0.001 0.000 0.214 87 K C 1.957 178.445 176.600 -0.187 0.000 1.051 87 K CA 2.197 58.422 56.287 -0.104 0.000 0.931 87 K CB -1.591 30.900 32.500 -0.016 0.000 0.715 87 K HN 0.482 nan 8.250 nan 0.000 0.446 88 I N 1.087 121.558 120.570 -0.165 0.000 2.194 88 I HA -0.238 3.932 4.170 0.001 0.000 0.246 88 I C 2.884 178.857 176.117 -0.240 0.000 1.093 88 I CA 1.716 62.880 61.300 -0.227 0.000 1.355 88 I CB -1.328 36.529 38.000 -0.238 0.000 1.046 88 I HN 0.484 nan 8.210 nan 0.000 0.413 89 A N 0.214 122.924 122.820 -0.183 0.000 1.972 89 A HA -0.198 4.122 4.320 0.001 0.000 0.219 89 A C 2.331 179.791 177.584 -0.206 0.000 1.169 89 A CA 1.427 53.369 52.037 -0.158 0.000 0.635 89 A CB -0.337 18.617 19.000 -0.077 0.000 0.810 89 A HN 0.399 nan 8.150 nan 0.000 0.446 90 K N -0.968 119.262 120.400 -0.283 0.000 2.211 90 K HA 0.020 4.341 4.320 0.001 0.000 0.201 90 K C 1.774 178.257 176.600 -0.195 0.000 1.052 90 K CA 0.552 56.683 56.287 -0.260 0.000 0.973 90 K CB 0.013 32.293 32.500 -0.367 0.000 0.766 90 K HN 0.286 nan 8.250 nan 0.000 0.466 91 E N 1.183 121.261 120.200 -0.202 0.000 2.077 91 E HA -0.131 4.220 4.350 0.001 0.000 0.193 91 E C 1.463 177.951 176.600 -0.185 0.000 0.989 91 E CA 1.205 57.500 56.400 -0.176 0.000 0.800 91 E CB 0.196 29.785 29.700 -0.185 0.000 0.746 91 E HN 0.052 nan 8.360 nan 0.000 0.452 92 K N 0.444 120.701 120.400 -0.239 0.000 2.404 92 K HA 0.058 4.378 4.320 0.001 0.000 0.194 92 K C -0.224 176.278 176.600 -0.163 0.000 1.023 92 K CA -0.045 56.090 56.287 -0.253 0.000 1.094 92 K CB -0.286 31.947 32.500 -0.445 0.000 0.841 92 K HN 0.209 nan 8.250 nan 0.000 0.523 93 N N 1.525 120.142 118.700 -0.138 0.000 2.727 93 N HA -0.196 4.545 4.740 0.001 0.000 0.249 93 N C -0.037 175.428 175.510 -0.074 0.000 1.048 93 N CA 0.648 53.641 53.050 -0.096 0.000 0.714 93 N CB -1.658 36.786 38.487 -0.072 0.000 0.959 93 N HN 0.410 nan 8.380 nan 0.000 0.544 94 I N -4.310 116.211 120.570 -0.082 0.000 3.540 94 I HA 0.658 4.828 4.170 0.001 0.000 0.288 94 I C 0.674 176.774 176.117 -0.028 0.000 1.169 94 I CA -1.162 60.113 61.300 -0.041 0.000 1.038 94 I CB 1.532 39.519 38.000 -0.023 0.000 1.338 94 I HN 0.052 nan 8.210 nan 0.000 0.507 95 S N 0.272 115.973 115.700 0.003 0.000 2.646 95 S HA 0.348 4.819 4.470 0.001 0.000 0.276 95 S C 0.843 175.473 174.600 0.050 0.000 1.222 95 S CA -0.733 57.477 58.200 0.017 0.000 1.014 95 S CB 1.864 65.072 63.200 0.014 0.000 0.991 95 S HN 0.499 nan 8.310 nan 0.000 0.533 96 V N 1.661 121.619 119.914 0.073 0.000 2.324 96 V HA -0.222 3.898 4.120 0.001 0.000 0.250 96 V C 2.907 179.123 176.094 0.204 0.000 1.060 96 V CA 2.569 64.960 62.300 0.151 0.000 1.042 96 V CB -1.120 30.797 31.823 0.156 0.000 0.650 96 V HN 0.991 nan 8.190 nan 0.000 0.450 97 R N 0.252 120.788 120.500 0.059 0.000 2.105 97 R HA -0.162 4.178 4.340 0.001 0.000 0.239 97 R C 2.166 178.572 176.300 0.177 0.000 1.135 97 R CA 1.680 57.780 56.100 -0.001 0.000 0.967 97 R CB -0.318 29.930 30.300 -0.088 0.000 0.861 97 R HN 0.588 nan 8.270 nan 0.000 0.442 98 E N 0.358 120.638 120.200 0.132 0.000 2.015 98 E HA -0.139 4.212 4.350 0.001 0.000 0.191 98 E C 2.076 178.780 176.600 0.174 0.000 0.991 98 E CA 1.349 57.830 56.400 0.135 0.000 0.802 98 E CB -0.726 29.029 29.700 0.092 0.000 0.759 98 E HN 0.444 nan 8.360 nan 0.000 0.447 99 A N 1.710 124.619 122.820 0.148 0.000 1.892 99 A HA -0.169 4.151 4.320 0.001 0.000 0.218 99 A C 2.538 180.183 177.584 0.102 0.000 1.188 99 A CA 2.422 54.525 52.037 0.109 0.000 0.631 99 A CB -1.360 17.661 19.000 0.034 0.000 0.822 99 A HN 0.357 nan 8.150 nan 0.000 0.447 100 G N -0.717 108.205 108.800 0.203 0.000 2.421 100 G HA2 -0.110 3.850 3.960 0.001 0.000 0.216 100 G HA3 -0.110 3.850 3.960 0.001 0.000 0.216 100 G C 1.487 176.407 174.900 0.032 0.000 1.171 100 G CA 1.177 46.246 45.100 -0.052 0.000 0.775 100 G HN 0.426 nan 8.290 nan 0.000 0.543 101 L N 1.258 122.642 121.223 0.268 0.000 2.056 101 L HA 0.208 4.548 4.340 0.001 0.000 0.207 101 L C 3.160 180.085 176.870 0.092 0.000 1.078 101 L CA 1.859 56.815 54.840 0.193 0.000 0.749 101 L CB -0.711 41.466 42.059 0.197 0.000 0.901 101 L HN 0.251 nan 8.230 nan 0.000 0.433 102 A N -0.669 122.197 122.820 0.077 0.000 1.883 102 A HA -0.223 4.097 4.320 0.001 0.000 0.217 102 A C 2.255 179.808 177.584 -0.051 0.000 1.186 102 A CA 2.176 54.204 52.037 -0.014 0.000 0.624 102 A CB -0.938 18.084 19.000 0.036 0.000 0.822 102 A HN 0.461 nan 8.150 nan 0.000 0.444 103 L N 0.497 121.698 121.223 -0.036 0.000 2.217 103 L HA -0.113 4.227 4.340 0.001 0.000 0.211 103 L C 2.700 179.740 176.870 0.282 0.000 1.107 103 L CA 1.217 56.039 54.840 -0.031 0.000 0.783 103 L CB -0.241 41.656 42.059 -0.270 0.000 0.919 103 L HN 0.584 nan 8.230 nan 0.000 0.442 104 S N -1.296 114.484 115.700 0.134 0.000 2.555 104 S HA -0.104 4.366 4.470 0.001 0.000 0.230 104 S C 1.305 175.976 174.600 0.117 0.000 0.978 104 S CA 0.675 58.951 58.200 0.125 0.000 0.934 104 S CB -0.154 63.089 63.200 0.072 0.000 0.766 104 S HN 0.508 nan 8.310 nan 0.000 0.533 105 E N 0.050 120.320 120.200 0.117 0.000 2.583 105 E HA 0.373 4.723 4.350 0.001 0.000 0.213 105 E C 0.983 177.642 176.600 0.098 0.000 0.989 105 E CA 0.143 56.587 56.400 0.073 0.000 0.991 105 E CB 0.648 30.362 29.700 0.024 0.000 1.040 105 E HN 0.569 nan 8.360 nan 0.000 0.481 106 G N 1.961 110.910 108.800 0.249 0.000 2.176 106 G HA2 -0.267 3.693 3.960 0.001 0.000 0.253 106 G HA3 -0.267 3.693 3.960 0.001 0.000 0.253 106 G C 0.140 175.226 174.900 0.310 0.000 0.979 106 G CA -0.092 45.224 45.100 0.359 0.000 0.641 106 G HN 0.082 nan 8.290 nan 0.000 0.530 107 K N -0.236 120.169 120.400 0.009 0.000 2.218 107 K HA 0.478 4.798 4.320 0.001 0.000 0.276 107 K C 0.719 177.099 176.600 -0.367 0.000 1.022 107 K CA -0.388 55.705 56.287 -0.322 0.000 0.946 107 K CB 0.726 32.804 32.500 -0.704 0.000 1.000 107 K HN 0.443 nan 8.250 nan 0.000 0.468 108 Y N -2.073 118.174 120.300 -0.088 0.000 4.881 108 Y HA -0.229 4.322 4.550 0.001 0.000 0.241 108 Y C 0.757 176.518 175.900 -0.232 0.000 0.985 108 Y CA 0.279 58.276 58.100 -0.172 0.000 1.976 108 Y CB -2.893 35.412 38.460 -0.258 0.000 1.528 108 Y HN 0.764 nan 8.280 nan 0.000 0.581 109 W N 0.558 121.910 121.300 0.086 0.000 2.418 109 W HA -0.024 4.637 4.660 0.000 0.000 0.292 109 W C 2.383 178.923 176.519 0.036 0.000 1.213 109 W CA 2.247 59.618 57.345 0.043 0.000 1.283 109 W CB -0.755 28.710 29.460 0.008 0.000 1.119 109 W HN 0.388 nan 8.180 nan 0.000 0.542 110 D N 0.762 121.306 120.400 0.240 0.000 2.133 110 D HA -0.260 4.380 4.640 0.001 0.000 0.192 110 D C 1.205 177.565 176.300 0.101 0.000 1.001 110 D CA 2.216 56.302 54.000 0.143 0.000 0.844 110 D CB -0.997 39.866 40.800 0.106 0.000 0.944 110 D HN 0.317 nan 8.370 nan 0.000 0.447 111 D N 0.008 120.457 120.400 0.083 0.000 2.097 111 D HA 0.162 4.803 4.640 0.001 0.000 0.195 111 D C 2.515 178.813 176.300 -0.005 0.000 0.989 111 D CA 1.645 55.658 54.000 0.021 0.000 0.827 111 D CB -0.220 40.569 40.800 -0.018 0.000 0.966 111 D HN 0.517 nan 8.370 nan 0.000 0.456 112 A N 0.927 123.739 122.820 -0.014 0.000 1.873 112 A HA -0.225 4.095 4.320 0.001 0.000 0.218 112 A C 2.226 179.836 177.584 0.043 0.000 1.193 112 A CA 1.353 53.371 52.037 -0.032 0.000 0.629 112 A CB -1.085 17.867 19.000 -0.080 0.000 0.826 112 A HN 0.234 nan 8.150 nan 0.000 0.447 113 I N -0.558 120.080 120.570 0.112 0.000 2.300 113 I HA -0.297 3.874 4.170 0.001 0.000 0.252 113 I C 1.616 177.758 176.117 0.041 0.000 1.119 113 I CA 1.102 62.457 61.300 0.091 0.000 1.384 113 I CB -0.397 37.663 38.000 0.100 0.000 1.062 113 I HN 0.507 nan 8.210 nan 0.000 0.426 114 Q N 0.000 119.815 119.800 0.025 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 114 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481