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 3nns_1_A DATA FIRST_RESID 3 DATA SEQUENCE WKIAVVDDDK NILKKVSEKL QQLGRVKTFL TGEDFLNDEE AFHVVVLDVX DATA SEQUENCE LPDYSGYEIC RXIKETRPET WVILLTLLSD DESVLKGFEA GADDYVTKPF DATA SEQUENCE NPEILLARVK RFLER 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 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.631 176.519 0.186 0.000 1.175 3 W CA 0.000 57.316 57.345 -0.049 0.000 1.226 3 W CB 0.000 29.401 29.460 -0.098 0.000 1.126 4 K N 2.847 123.644 120.400 0.663 0.000 2.376 4 K HA 0.764 5.084 4.320 -0.000 0.000 0.257 4 K C -0.646 176.312 176.600 0.595 0.000 0.939 4 K CA -0.817 55.794 56.287 0.539 0.000 0.809 4 K CB 2.362 35.105 32.500 0.404 0.000 1.121 4 K HN 0.288 nan 8.250 nan 0.000 0.425 5 I N 2.035 122.895 120.570 0.483 0.000 2.465 5 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 5 I C -0.501 175.700 176.117 0.139 0.000 1.014 5 I CA -0.908 60.575 61.300 0.304 0.000 1.093 5 I CB 2.075 40.177 38.000 0.170 0.000 1.267 5 I HN 0.618 nan 8.210 nan 0.000 0.431 6 A N 5.884 128.581 122.820 -0.205 0.000 2.325 6 A HA 0.871 5.191 4.320 -0.000 0.000 0.333 6 A C -0.828 176.634 177.584 -0.203 0.000 1.155 6 A CA -0.522 51.249 52.037 -0.443 0.000 0.814 6 A CB 1.429 19.762 19.000 -1.112 0.000 1.206 6 A HN 0.448 nan 8.150 nan 0.000 0.482 7 V N 2.525 122.403 119.914 -0.059 0.000 2.482 7 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 7 V C -0.728 175.359 176.094 -0.012 0.000 1.026 7 V CA -0.478 61.776 62.300 -0.077 0.000 0.856 7 V CB 1.434 33.233 31.823 -0.040 0.000 1.001 7 V HN 0.641 nan 8.190 nan 0.000 0.424 8 V N 3.901 123.721 119.914 -0.157 0.000 2.378 8 V HA 0.685 4.805 4.120 -0.000 0.000 0.288 8 V C -0.631 175.391 176.094 -0.119 0.000 1.016 8 V CA -0.223 61.999 62.300 -0.129 0.000 0.840 8 V CB 1.543 33.132 31.823 -0.389 0.000 0.994 8 V HN 0.938 nan 8.190 nan 0.000 0.431 9 D N 2.936 123.312 120.400 -0.040 0.000 2.787 9 D HA 0.096 4.735 4.640 -0.000 0.000 0.215 9 D C 0.018 176.316 176.300 -0.004 0.000 1.246 9 D CA -0.265 53.708 54.000 -0.045 0.000 0.798 9 D CB 2.551 43.319 40.800 -0.053 0.000 1.649 9 D HN 0.641 nan 8.370 nan 0.000 0.507 10 D N 1.052 121.449 120.400 -0.005 0.000 2.348 10 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 10 D C 0.244 176.550 176.300 0.010 0.000 0.970 10 D CA 0.131 54.138 54.000 0.011 0.000 0.889 10 D CB 0.380 41.186 40.800 0.010 0.000 0.912 10 D HN 0.180 nan 8.370 nan 0.000 0.524 11 D N 0.838 121.241 120.400 0.005 0.000 2.365 11 D HA 0.078 4.717 4.640 -0.000 0.000 0.237 11 D C 0.780 177.088 176.300 0.014 0.000 1.190 11 D CA -0.418 53.587 54.000 0.010 0.000 0.867 11 D CB 1.359 42.167 40.800 0.013 0.000 1.050 11 D HN -0.283 nan 8.370 nan 0.000 0.491 12 K N 2.651 123.059 120.400 0.013 0.000 2.074 12 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 12 K C 1.554 178.163 176.600 0.014 0.000 1.048 12 K CA 1.351 57.645 56.287 0.011 0.000 0.926 12 K CB -0.260 32.245 32.500 0.008 0.000 0.713 12 K HN 0.350 nan 8.250 nan 0.000 0.444 13 N N 0.287 118.998 118.700 0.017 0.000 2.223 13 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 13 N C 1.343 176.877 175.510 0.039 0.000 1.016 13 N CA 0.933 53.995 53.050 0.021 0.000 0.863 13 N CB 0.034 38.530 38.487 0.015 0.000 0.983 13 N HN 0.035 nan 8.380 nan 0.000 0.429 14 I N 0.591 121.191 120.570 0.050 0.000 2.252 14 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 14 I C 2.005 178.156 176.117 0.058 0.000 1.102 14 I CA 0.818 62.168 61.300 0.084 0.000 1.385 14 I CB -1.017 37.022 38.000 0.065 0.000 1.064 14 I HN 0.271 nan 8.210 nan 0.000 0.414 15 L N 0.368 121.608 121.223 0.027 0.000 2.017 15 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 15 L C 2.632 179.515 176.870 0.020 0.000 1.073 15 L CA 1.553 56.401 54.840 0.014 0.000 0.745 15 L CB -0.716 41.346 42.059 0.004 0.000 0.894 15 L HN 0.234 nan 8.230 nan 0.000 0.432 16 K N 0.596 121.009 120.400 0.022 0.000 2.002 16 K HA -0.183 4.136 4.320 -0.000 0.000 0.209 16 K C 2.210 178.829 176.600 0.032 0.000 1.048 16 K CA 1.387 57.686 56.287 0.020 0.000 0.930 16 K CB 0.081 32.589 32.500 0.014 0.000 0.714 16 K HN 0.165 nan 8.250 nan 0.000 0.438 17 K N 0.163 120.590 120.400 0.046 0.000 2.026 17 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 17 K C 2.072 178.726 176.600 0.091 0.000 1.048 17 K CA 1.448 57.771 56.287 0.059 0.000 0.929 17 K CB -0.063 32.472 32.500 0.059 0.000 0.713 17 K HN 0.008 nan 8.250 nan 0.000 0.439 18 V N 1.687 121.671 119.914 0.116 0.000 2.307 18 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 18 V C 2.557 178.685 176.094 0.057 0.000 1.045 18 V CA 2.202 64.564 62.300 0.104 0.000 1.024 18 V CB -0.589 31.261 31.823 0.046 0.000 0.651 18 V HN 0.450 nan 8.190 nan 0.000 0.449 19 S N 0.283 116.007 115.700 0.041 0.000 2.370 19 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 19 S C 1.806 176.430 174.600 0.040 0.000 1.033 19 S CA 1.897 60.118 58.200 0.035 0.000 1.011 19 S CB -0.586 62.628 63.200 0.023 0.000 0.852 19 S HN 0.725 nan 8.310 nan 0.000 0.457 20 E N 0.939 121.162 120.200 0.038 0.000 2.150 20 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 20 E C 2.056 178.679 176.600 0.039 0.000 0.985 20 E CA 1.124 57.544 56.400 0.035 0.000 0.814 20 E CB -0.104 29.612 29.700 0.027 0.000 0.752 20 E HN 0.460 nan 8.360 nan 0.000 0.466 21 K N 0.961 121.390 120.400 0.049 0.000 2.116 21 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 21 K C 1.676 178.305 176.600 0.048 0.000 1.052 21 K CA 0.763 57.080 56.287 0.051 0.000 0.952 21 K CB 0.091 32.635 32.500 0.073 0.000 0.729 21 K HN 0.053 nan 8.250 nan 0.000 0.446 22 L N 0.388 121.641 121.223 0.050 0.000 2.509 22 L HA 0.123 4.463 4.340 -0.000 0.000 0.222 22 L C 2.278 179.190 176.870 0.069 0.000 1.123 22 L CA 0.238 55.109 54.840 0.051 0.000 0.856 22 L CB -0.205 41.879 42.059 0.042 0.000 0.985 22 L HN 0.315 nan 8.230 nan 0.000 0.456 23 Q N 1.180 121.019 119.800 0.064 0.000 2.234 23 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 23 Q C 2.141 178.188 176.000 0.078 0.000 0.980 23 Q CA 1.873 57.719 55.803 0.071 0.000 0.869 23 Q CB 0.061 28.831 28.738 0.054 0.000 0.912 23 Q HN 0.693 nan 8.270 nan 0.000 0.436 24 Q N -0.558 119.284 119.800 0.071 0.000 2.291 24 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 24 Q C 1.692 177.759 176.000 0.111 0.000 0.970 24 Q CA 1.088 56.935 55.803 0.074 0.000 0.876 24 Q CB -0.136 28.637 28.738 0.057 0.000 0.935 24 Q HN 0.427 nan 8.270 nan 0.000 0.455 25 L N -0.241 121.064 121.223 0.136 0.000 2.209 25 L HA 0.284 4.623 4.340 -0.000 0.000 0.207 25 L C 1.196 178.267 176.870 0.335 0.000 1.094 25 L CA 0.615 55.593 54.840 0.229 0.000 0.790 25 L CB 0.129 42.274 42.059 0.143 0.000 0.932 25 L HN 0.456 nan 8.230 nan 0.000 0.447 26 G N -0.632 108.306 108.800 0.230 0.000 2.360 26 G HA2 0.137 4.097 3.960 -0.000 0.000 0.276 26 G HA3 0.137 4.097 3.960 -0.000 0.000 0.276 26 G C -1.504 173.501 174.900 0.175 0.000 1.256 26 G CA -0.852 44.382 45.100 0.222 0.000 0.890 26 G HN -0.059 nan 8.290 nan 0.000 0.486 27 R N -0.142 120.471 120.500 0.187 0.000 2.347 27 R HA 0.561 4.901 4.340 -0.000 0.000 0.304 27 R C -0.894 175.532 176.300 0.210 0.000 1.072 27 R CA -0.172 56.030 56.100 0.169 0.000 0.980 27 R CB 0.766 31.161 30.300 0.159 0.000 0.986 27 R HN 0.310 nan 8.270 nan 0.000 0.448 28 V N 5.164 125.175 119.914 0.162 0.000 2.495 28 V HA 0.347 4.466 4.120 -0.000 0.000 0.298 28 V C -0.431 175.740 176.094 0.129 0.000 1.031 28 V CA -0.710 61.682 62.300 0.154 0.000 0.871 28 V CB 1.669 33.549 31.823 0.096 0.000 0.988 28 V HN 0.743 nan 8.190 nan 0.000 0.432 29 K N 2.934 123.426 120.400 0.154 0.000 2.345 29 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 29 K C -0.233 176.323 176.600 -0.073 0.000 0.934 29 K CA -0.372 55.947 56.287 0.053 0.000 0.801 29 K CB 1.858 34.492 32.500 0.223 0.000 1.137 29 K HN 0.864 nan 8.250 nan 0.000 0.424 30 T N -0.024 114.390 114.554 -0.233 0.000 2.943 30 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 30 T C -0.532 173.899 174.700 -0.449 0.000 1.015 30 T CA -0.627 61.366 62.100 -0.179 0.000 1.042 30 T CB 0.579 69.395 68.868 -0.087 0.000 1.055 30 T HN 0.320 nan 8.240 nan 0.000 0.500 31 F N 0.434 120.380 119.950 -0.006 0.000 2.574 31 F HA 0.454 4.981 4.527 0.000 0.000 0.313 31 F C 0.692 176.491 175.800 -0.002 0.000 1.130 31 F CA -1.158 56.856 58.000 0.023 0.000 0.936 31 F CB 1.877 40.919 39.000 0.070 0.000 1.219 31 F HN 0.413 nan 8.300 nan 0.000 0.445 32 L N 1.001 122.328 121.223 0.174 0.000 2.446 32 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 32 L C 0.717 177.650 176.870 0.104 0.000 1.116 32 L CA 0.733 55.634 54.840 0.101 0.000 0.844 32 L CB -0.071 42.028 42.059 0.066 0.000 0.970 32 L HN 0.778 nan 8.230 nan 0.000 0.457 33 T N -6.004 108.641 114.554 0.152 0.000 2.896 33 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 33 T C 0.849 175.625 174.700 0.127 0.000 1.108 33 T CA -0.136 62.041 62.100 0.127 0.000 1.004 33 T CB 1.819 70.766 68.868 0.132 0.000 1.159 33 T HN -0.005 nan 8.240 nan 0.000 0.499 34 G N -0.088 108.779 108.800 0.111 0.000 2.408 34 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 34 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 34 G C 1.081 175.982 174.900 0.001 0.000 1.150 34 G CA 1.001 46.117 45.100 0.026 0.000 0.776 34 G HN 0.948 nan 8.290 nan 0.000 0.542 35 E N 0.601 120.893 120.200 0.154 0.000 2.058 35 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 35 E C 1.814 178.462 176.600 0.080 0.000 0.997 35 E CA 1.470 57.959 56.400 0.149 0.000 0.801 35 E CB -0.116 29.717 29.700 0.221 0.000 0.746 35 E HN 0.299 nan 8.360 nan 0.000 0.450 36 D N -0.163 120.321 120.400 0.141 0.000 2.144 36 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 36 D C 1.695 178.079 176.300 0.140 0.000 0.984 36 D CA 0.833 54.959 54.000 0.210 0.000 0.834 36 D CB -0.381 40.626 40.800 0.345 0.000 0.955 36 D HN 0.246 nan 8.370 nan 0.000 0.465 37 F N 1.401 121.194 119.950 -0.262 0.000 2.113 37 F HA -0.069 4.457 4.527 -0.000 0.000 0.297 37 F C 2.143 177.688 175.800 -0.425 0.000 1.103 37 F CA 0.956 58.449 58.000 -0.846 0.000 1.248 37 F CB -0.348 38.122 39.000 -0.883 0.000 0.999 37 F HN -0.152 nan 8.300 nan 0.000 0.475 38 L N 0.339 121.354 121.223 -0.347 0.000 2.131 38 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 38 L C 1.583 178.293 176.870 -0.267 0.000 1.092 38 L CA 1.026 55.655 54.840 -0.352 0.000 0.759 38 L CB -0.725 41.175 42.059 -0.266 0.000 0.903 38 L HN 0.180 nan 8.230 nan 0.000 0.435 39 N N -0.636 117.968 118.700 -0.161 0.000 2.398 39 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 39 N C 0.103 175.568 175.510 -0.075 0.000 1.122 39 N CA 0.354 53.355 53.050 -0.081 0.000 0.866 39 N CB -0.108 38.375 38.487 -0.007 0.000 0.970 39 N HN 0.212 nan 8.380 nan 0.000 0.462 40 D N 1.651 121.967 120.400 -0.140 0.000 2.313 40 D HA 0.014 4.654 4.640 -0.000 0.000 0.239 40 D C 0.838 177.053 176.300 -0.141 0.000 1.142 40 D CA -0.243 53.721 54.000 -0.060 0.000 0.847 40 D CB 0.826 41.670 40.800 0.073 0.000 1.082 40 D HN 0.095 nan 8.370 nan 0.000 0.480 41 E N 3.118 123.263 120.200 -0.092 0.000 2.463 41 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 41 E C 0.163 176.686 176.600 -0.128 0.000 1.083 41 E CA -0.070 56.264 56.400 -0.110 0.000 0.872 41 E CB -0.435 29.219 29.700 -0.077 0.000 0.966 41 E HN 0.743 nan 8.360 nan 0.000 0.491 42 E N 0.480 120.587 120.200 -0.154 0.000 2.280 42 E HA 0.563 4.912 4.350 -0.000 0.000 0.261 42 E C -0.653 175.731 176.600 -0.359 0.000 1.088 42 E CA -0.940 55.310 56.400 -0.250 0.000 0.915 42 E CB 1.145 30.664 29.700 -0.303 0.000 1.141 42 E HN 0.034 nan 8.360 nan 0.000 0.433 43 A N 1.397 123.976 122.820 -0.401 0.000 2.295 43 A HA 0.623 4.943 4.320 -0.000 0.000 0.318 43 A C -1.199 176.035 177.584 -0.583 0.000 1.134 43 A CA -0.617 51.213 52.037 -0.345 0.000 0.827 43 A CB 0.217 19.078 19.000 -0.231 0.000 1.136 43 A HN 0.526 nan 8.150 nan 0.000 0.493 44 F N -0.927 119.009 119.950 -0.022 0.000 2.588 44 F HA 0.418 4.944 4.527 -0.000 0.000 0.310 44 F C 0.834 176.632 175.800 -0.002 0.000 1.082 44 F CA -0.251 57.781 58.000 0.052 0.000 0.929 44 F CB 2.201 41.303 39.000 0.170 0.000 1.254 44 F HN 0.774 nan 8.300 nan 0.000 0.455 45 H N 0.413 119.696 119.070 0.356 0.000 2.403 45 H HA 0.222 4.778 4.556 -0.000 0.000 0.298 45 H C -0.244 175.281 175.328 0.328 0.000 1.059 45 H CA 1.037 57.269 56.048 0.306 0.000 1.363 45 H CB 0.314 30.247 29.762 0.285 0.000 1.410 45 H HN 0.141 nan 8.280 nan 0.000 0.528 46 V N 0.716 120.870 119.914 0.400 0.000 2.841 46 V HA 0.328 4.448 4.120 -0.000 0.000 0.310 46 V C -0.947 175.237 176.094 0.150 0.000 1.090 46 V CA -0.931 61.532 62.300 0.270 0.000 0.930 46 V CB 2.908 34.849 31.823 0.197 0.000 1.014 46 V HN -0.146 nan 8.190 nan 0.000 0.425 47 V N 4.329 124.269 119.914 0.043 0.000 2.443 47 V HA 0.388 4.508 4.120 -0.000 0.000 0.293 47 V C -0.304 175.685 176.094 -0.174 0.000 1.021 47 V CA -0.633 61.583 62.300 -0.139 0.000 0.848 47 V CB 1.961 33.646 31.823 -0.230 0.000 0.998 47 V HN 0.619 nan 8.190 nan 0.000 0.424 48 V N 6.585 126.381 119.914 -0.197 0.000 2.389 48 V HA 0.377 4.497 4.120 -0.000 0.000 0.264 48 V C -0.193 175.730 176.094 -0.285 0.000 1.049 48 V CA -0.241 61.935 62.300 -0.206 0.000 0.932 48 V CB 1.188 32.901 31.823 -0.182 0.000 1.011 48 V HN 0.613 nan 8.190 nan 0.000 0.475 49 L N 4.951 125.993 121.223 -0.302 0.000 2.356 49 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 49 L C -0.387 176.296 176.870 -0.311 0.000 0.996 49 L CA -0.188 54.447 54.840 -0.341 0.000 0.822 49 L CB 1.733 43.568 42.059 -0.374 0.000 1.256 49 L HN 0.644 nan 8.230 nan 0.000 0.413 50 D N 2.816 123.053 120.400 -0.273 0.000 2.339 50 D HA 0.341 4.981 4.640 -0.000 0.000 0.245 50 D C -0.252 175.887 176.300 -0.268 0.000 1.115 50 D CA -0.006 53.850 54.000 -0.240 0.000 0.917 50 D CB 1.359 42.060 40.800 -0.166 0.000 1.192 50 D HN 0.350 nan 8.370 nan 0.000 0.428 54 P HA -0.101 nan 4.420 nan 0.000 0.215 54 P C 0.404 177.709 177.300 0.009 0.000 1.157 54 P CA 1.363 64.474 63.100 0.018 0.000 0.863 54 P CB 0.141 31.858 31.700 0.028 0.000 0.787 55 D N -2.680 117.742 120.400 0.037 0.000 2.369 55 D HA -0.027 4.612 4.640 -0.000 0.000 0.231 55 D C 0.489 176.713 176.300 -0.128 0.000 0.967 55 D CA 0.834 54.819 54.000 -0.026 0.000 0.905 55 D CB -0.786 40.050 40.800 0.060 0.000 1.044 55 D HN 0.180 nan 8.370 nan 0.000 0.487 56 Y N -0.155 120.140 120.300 -0.007 0.000 2.621 56 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 56 Y C 0.385 176.264 175.900 -0.035 0.000 1.074 56 Y CA -1.289 56.805 58.100 -0.011 0.000 1.149 56 Y CB 1.967 40.422 38.460 -0.008 0.000 1.302 56 Y HN -0.136 nan 8.280 nan 0.000 0.501 57 S N -0.429 115.368 115.700 0.163 0.000 2.565 57 S HA 0.380 4.850 4.470 -0.000 0.000 0.290 57 S C 1.115 175.696 174.600 -0.032 0.000 1.150 57 S CA -0.089 58.128 58.200 0.028 0.000 1.058 57 S CB 1.020 64.269 63.200 0.081 0.000 1.032 57 S HN 0.933 nan 8.310 nan 0.000 0.510 58 G N 2.390 111.059 108.800 -0.219 0.000 2.448 58 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 58 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 58 G C 0.779 175.575 174.900 -0.174 0.000 1.127 58 G CA 0.811 45.757 45.100 -0.257 0.000 0.766 58 G HN 0.792 nan 8.290 nan 0.000 0.552 59 Y N 0.913 121.210 120.300 -0.005 0.000 2.181 59 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 59 Y C 2.742 178.650 175.900 0.012 0.000 1.146 59 Y CA 1.066 59.169 58.100 0.004 0.000 1.164 59 Y CB -0.587 37.888 38.460 0.025 0.000 0.982 59 Y HN 0.311 nan 8.280 nan 0.000 0.515 60 E N 0.098 120.414 120.200 0.194 0.000 2.051 60 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 60 E C 2.183 178.828 176.600 0.075 0.000 0.991 60 E CA 1.563 58.056 56.400 0.156 0.000 0.799 60 E CB -0.345 29.497 29.700 0.237 0.000 0.748 60 E HN 0.424 nan 8.360 nan 0.000 0.449 61 I N 0.728 121.304 120.570 0.010 0.000 2.179 61 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 61 I C 2.778 178.873 176.117 -0.037 0.000 1.088 61 I CA 0.595 61.850 61.300 -0.075 0.000 1.357 61 I CB -0.394 37.512 38.000 -0.157 0.000 1.051 61 I HN 0.318 nan 8.210 nan 0.000 0.409 62 C N 1.706 120.986 119.300 -0.034 0.000 2.413 62 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 62 C C 2.287 177.281 174.990 0.007 0.000 1.248 62 C CA 0.426 59.431 59.018 -0.022 0.000 1.742 62 C CB -0.968 26.773 27.740 0.001 0.000 2.017 62 C HN 0.253 nan 8.230 nan 0.000 0.481 66 K N 1.950 122.337 120.400 -0.022 0.000 2.283 66 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 66 K C 1.199 177.777 176.600 -0.037 0.000 1.048 66 K CA 1.223 57.484 56.287 -0.042 0.000 0.948 66 K CB -0.086 32.392 32.500 -0.038 0.000 0.742 66 K HN 0.496 nan 8.250 nan 0.000 0.458 67 E N -0.041 120.145 120.200 -0.024 0.000 2.478 67 E HA -0.043 4.306 4.350 -0.000 0.000 0.194 67 E C 1.269 177.853 176.600 -0.028 0.000 1.045 67 E CA 1.010 57.397 56.400 -0.022 0.000 0.868 67 E CB 0.272 29.965 29.700 -0.012 0.000 0.885 67 E HN 0.406 nan 8.360 nan 0.000 0.505 68 T N -2.310 112.224 114.554 -0.032 0.000 3.075 68 T HA 0.197 4.547 4.350 -0.000 0.000 0.251 68 T C 1.109 175.782 174.700 -0.046 0.000 0.979 68 T CA -0.414 61.663 62.100 -0.039 0.000 1.033 68 T CB 0.323 69.165 68.868 -0.043 0.000 1.104 68 T HN -0.134 nan 8.240 nan 0.000 0.473 69 R N 1.998 122.470 120.500 -0.046 0.000 2.687 69 R HA 0.295 4.634 4.340 -0.000 0.000 0.264 69 R C -2.376 173.876 176.300 -0.081 0.000 1.715 69 R CA -1.551 54.514 56.100 -0.058 0.000 1.633 69 R CB 1.518 31.792 30.300 -0.044 0.000 1.353 69 R HN 0.250 nan 8.270 nan 0.000 0.653 70 P HA -0.221 nan 4.420 nan 0.000 0.223 70 P C 0.808 177.974 177.300 -0.222 0.000 1.144 70 P CA 1.234 64.251 63.100 -0.137 0.000 0.783 70 P CB 0.414 32.047 31.700 -0.111 0.000 0.771 71 E N 0.005 120.085 120.200 -0.201 0.000 2.347 71 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 71 E C 0.126 176.501 176.600 -0.375 0.000 1.008 71 E CA 0.532 56.768 56.400 -0.272 0.000 0.852 71 E CB -1.449 28.163 29.700 -0.147 0.000 0.783 71 E HN 0.103 nan 8.360 nan 0.000 0.505 72 T N 2.049 116.455 114.554 -0.248 0.000 2.916 72 T HA 0.117 4.467 4.350 -0.000 0.000 0.303 72 T C -0.641 173.890 174.700 -0.280 0.000 1.025 72 T CA -0.165 61.841 62.100 -0.156 0.000 1.142 72 T CB 0.201 69.061 68.868 -0.012 0.000 0.947 72 T HN 0.163 nan 8.240 nan 0.000 0.544 73 W N 2.248 123.482 121.300 -0.110 0.000 2.331 73 W HA 0.523 5.183 4.660 -0.000 0.000 0.306 73 W C -0.684 175.726 176.519 -0.182 0.000 1.162 73 W CA -0.755 56.424 57.345 -0.278 0.000 1.232 73 W CB 0.768 29.964 29.460 -0.440 0.000 1.235 73 W HN 0.280 nan 8.180 nan 0.000 0.479 74 V N 6.134 126.059 119.914 0.019 0.000 2.409 74 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 74 V C -0.088 176.008 176.094 0.003 0.000 1.020 74 V CA -0.958 61.332 62.300 -0.015 0.000 0.848 74 V CB 1.080 32.865 31.823 -0.064 0.000 0.990 74 V HN 0.350 nan 8.190 nan 0.000 0.430 75 I N 5.934 126.497 120.570 -0.012 0.000 2.354 75 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 75 I C -0.313 175.701 176.117 -0.172 0.000 1.007 75 I CA -0.410 60.876 61.300 -0.022 0.000 1.167 75 I CB 1.491 39.506 38.000 0.025 0.000 1.320 75 I HN 0.365 nan 8.210 nan 0.000 0.458 76 L N 6.700 127.775 121.223 -0.246 0.000 2.349 76 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 76 L C -0.527 176.044 176.870 -0.498 0.000 1.115 76 L CA -0.410 54.190 54.840 -0.400 0.000 0.820 76 L CB 1.144 42.907 42.059 -0.494 0.000 1.135 76 L HN 0.434 nan 8.230 nan 0.000 0.445 77 L N 3.910 124.863 121.223 -0.449 0.000 2.377 77 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 77 L C -0.447 176.211 176.870 -0.352 0.000 0.991 77 L CA 0.368 54.957 54.840 -0.419 0.000 0.851 77 L CB 1.675 43.485 42.059 -0.414 0.000 1.218 77 L HN 0.612 nan 8.230 nan 0.000 0.420 78 T N 3.813 118.165 114.554 -0.337 0.000 2.843 78 T HA 0.342 4.692 4.350 -0.000 0.000 0.302 78 T C 0.598 175.253 174.700 -0.075 0.000 1.232 78 T CA -0.586 61.389 62.100 -0.209 0.000 1.009 78 T CB 0.853 69.565 68.868 -0.259 0.000 1.254 78 T HN 0.518 nan 8.240 nan 0.000 0.504 79 L N 2.042 123.252 121.223 -0.021 0.000 2.478 79 L HA 0.417 4.757 4.340 -0.000 0.000 0.223 79 L C 0.536 177.444 176.870 0.064 0.000 1.140 79 L CA 0.976 55.833 54.840 0.030 0.000 0.842 79 L CB -1.930 40.144 42.059 0.025 0.000 0.953 79 L HN 0.507 nan 8.230 nan 0.000 0.452 80 L N 1.212 122.484 121.223 0.080 0.000 2.433 80 L HA 0.103 4.443 4.340 -0.000 0.000 0.275 80 L C 1.256 178.269 176.870 0.238 0.000 1.128 80 L CA 0.155 55.086 54.840 0.151 0.000 0.875 80 L CB 0.735 42.913 42.059 0.198 0.000 1.171 80 L HN 0.190 nan 8.230 nan 0.000 0.463 81 S N 0.730 116.532 115.700 0.171 0.000 2.733 81 S HA 0.031 4.501 4.470 -0.000 0.000 0.247 81 S C 0.313 174.968 174.600 0.092 0.000 1.043 81 S CA -0.660 57.642 58.200 0.169 0.000 1.066 81 S CB 0.119 63.396 63.200 0.128 0.000 1.045 81 S HN 0.798 nan 8.310 nan 0.000 0.586 82 D N 0.903 121.344 120.400 0.069 0.000 2.339 82 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 82 D C 0.014 176.309 176.300 -0.009 0.000 1.115 82 D CA -0.283 53.736 54.000 0.032 0.000 0.917 82 D CB 0.711 41.532 40.800 0.035 0.000 1.192 82 D HN -0.055 nan 8.370 nan 0.000 0.428 83 D N 0.883 121.274 120.400 -0.016 0.000 2.133 83 D HA -0.187 4.452 4.640 -0.000 0.000 0.195 83 D C 1.580 177.847 176.300 -0.054 0.000 0.997 83 D CA 1.339 55.316 54.000 -0.039 0.000 0.840 83 D CB -0.031 40.756 40.800 -0.020 0.000 0.947 83 D HN 0.473 nan 8.370 nan 0.000 0.452 84 E N 0.122 120.303 120.200 -0.031 0.000 2.077 84 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 84 E C 2.152 178.725 176.600 -0.046 0.000 0.989 84 E CA 0.782 57.162 56.400 -0.034 0.000 0.800 84 E CB -0.234 29.457 29.700 -0.015 0.000 0.746 84 E HN 0.077 nan 8.360 nan 0.000 0.452 85 S N -0.624 115.068 115.700 -0.013 0.000 2.383 85 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 85 S C 2.083 176.616 174.600 -0.112 0.000 1.026 85 S CA 0.977 59.219 58.200 0.069 0.000 0.981 85 S CB -0.185 63.132 63.200 0.195 0.000 0.818 85 S HN 0.080 nan 8.310 nan 0.000 0.472 86 V N 2.146 121.819 119.914 -0.401 0.000 2.295 86 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 86 V C 2.192 178.129 176.094 -0.262 0.000 1.049 86 V CA 1.484 63.285 62.300 -0.833 0.000 1.024 86 V CB -0.687 30.820 31.823 -0.528 0.000 0.648 86 V HN 0.411 nan 8.190 nan 0.000 0.447 87 L N -0.594 120.579 121.223 -0.084 0.000 2.046 87 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 87 L C 2.634 179.497 176.870 -0.012 0.000 1.077 87 L CA 1.646 56.505 54.840 0.030 0.000 0.747 87 L CB -0.551 41.502 42.059 -0.010 0.000 0.896 87 L HN 0.285 nan 8.230 nan 0.000 0.432 88 K N -0.204 120.117 120.400 -0.132 0.000 2.097 88 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 88 K C 2.089 178.510 176.600 -0.299 0.000 1.049 88 K CA 1.241 57.334 56.287 -0.323 0.000 0.933 88 K CB -0.408 31.722 32.500 -0.617 0.000 0.717 88 K HN 0.421 nan 8.250 nan 0.000 0.442 89 G N 0.765 109.555 108.800 -0.016 0.000 2.421 89 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 89 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 89 G C 1.237 176.150 174.900 0.022 0.000 1.171 89 G CA 0.592 45.837 45.100 0.242 0.000 0.775 89 G HN 0.134 nan 8.290 nan 0.000 0.543 90 F N 1.201 121.204 119.950 0.088 0.000 2.234 90 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 90 F C 2.740 178.553 175.800 0.022 0.000 1.087 90 F CA 1.304 59.340 58.000 0.061 0.000 1.340 90 F CB -0.193 38.825 39.000 0.030 0.000 1.031 90 F HN 0.213 nan 8.300 nan 0.000 0.500 91 E N -0.202 120.084 120.200 0.144 0.000 2.153 91 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 91 E C 2.149 178.770 176.600 0.034 0.000 0.988 91 E CA 0.909 57.343 56.400 0.056 0.000 0.811 91 E CB -0.262 29.430 29.700 -0.014 0.000 0.746 91 E HN 0.342 nan 8.360 nan 0.000 0.466 92 A N 0.031 122.870 122.820 0.032 0.000 2.238 92 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 92 A C 1.677 179.297 177.584 0.060 0.000 1.177 92 A CA 0.854 52.922 52.037 0.052 0.000 0.804 92 A CB -0.148 18.927 19.000 0.125 0.000 0.823 92 A HN 0.340 nan 8.150 nan 0.000 0.482 93 G N -2.226 106.617 108.800 0.070 0.000 2.179 93 G HA2 0.145 4.105 3.960 -0.000 0.000 0.220 93 G HA3 0.145 4.105 3.960 -0.000 0.000 0.220 93 G C 0.442 175.371 174.900 0.048 0.000 0.990 93 G CA 0.114 45.248 45.100 0.057 0.000 0.646 93 G HN 1.526 nan 8.290 nan 0.000 0.517 94 A N 0.161 122.996 122.820 0.025 0.000 2.483 94 A HA 0.504 4.824 4.320 -0.000 0.000 0.238 94 A C 1.091 178.703 177.584 0.046 0.000 1.070 94 A CA 1.013 53.021 52.037 -0.048 0.000 0.770 94 A CB 0.267 19.154 19.000 -0.187 0.000 1.008 94 A HN 0.262 nan 8.150 nan 0.000 0.497 95 D N -0.449 120.000 120.400 0.081 0.000 2.366 95 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 95 D C -0.451 176.124 176.300 0.459 0.000 1.022 95 D CA 0.723 54.873 54.000 0.251 0.000 0.868 95 D CB 0.504 41.345 40.800 0.069 0.000 0.953 95 D HN 0.599 nan 8.370 nan 0.000 0.514 96 D N -1.176 119.375 120.400 0.251 0.000 2.623 96 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 96 D C -1.888 174.428 176.300 0.028 0.000 1.241 96 D CA -0.602 53.564 54.000 0.276 0.000 0.788 96 D CB 1.762 42.789 40.800 0.378 0.000 1.413 96 D HN -0.183 nan 8.370 nan 0.000 0.429 97 Y N 1.483 121.745 120.300 -0.064 0.000 2.322 97 Y HA 0.505 5.055 4.550 0.000 0.000 0.324 97 Y C -1.409 174.476 175.900 -0.025 0.000 1.027 97 Y CA -0.469 57.561 58.100 -0.117 0.000 1.179 97 Y CB 1.229 39.586 38.460 -0.173 0.000 1.136 97 Y HN 0.126 nan 8.280 nan 0.000 0.449 98 V N 4.708 124.528 119.914 -0.156 0.000 2.513 98 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 98 V C -0.159 175.860 176.094 -0.125 0.000 1.035 98 V CA -0.652 61.600 62.300 -0.079 0.000 0.889 98 V CB 2.046 33.772 31.823 -0.162 0.000 0.988 98 V HN 0.805 nan 8.190 nan 0.000 0.440 99 T N 1.745 116.325 114.554 0.042 0.000 2.902 99 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 99 T C -0.524 174.246 174.700 0.117 0.000 1.009 99 T CA -0.962 61.180 62.100 0.069 0.000 1.051 99 T CB 1.416 70.375 68.868 0.152 0.000 0.999 99 T HN 0.536 nan 8.240 nan 0.000 0.474 100 K N 2.724 123.190 120.400 0.110 0.000 2.143 100 K HA 0.456 4.776 4.320 -0.000 0.000 0.272 100 K C -2.159 174.506 176.600 0.108 0.000 1.001 100 K CA -1.847 54.549 56.287 0.181 0.000 0.915 100 K CB 0.729 33.319 32.500 0.149 0.000 1.047 100 K HN 0.552 nan 8.250 nan 0.000 0.458 101 P HA 0.094 nan 4.420 nan 0.000 0.275 101 P C -1.044 176.323 177.300 0.111 0.000 1.228 101 P CA -0.233 62.902 63.100 0.057 0.000 0.786 101 P CB 0.387 32.072 31.700 -0.026 0.000 0.927 102 F N -0.606 119.335 119.950 -0.016 0.000 2.611 102 F HA 0.559 5.086 4.527 -0.000 0.000 0.324 102 F C -0.427 175.363 175.800 -0.017 0.000 1.061 102 F CA -1.399 56.592 58.000 -0.016 0.000 0.954 102 F CB 1.188 40.172 39.000 -0.027 0.000 1.301 102 F HN 0.108 nan 8.300 nan 0.000 0.482 103 N N 3.249 121.992 118.700 0.071 0.000 2.439 103 N HA 0.271 5.011 4.740 -0.000 0.000 0.249 103 N C -1.776 173.812 175.510 0.131 0.000 1.003 103 N CA -2.466 50.569 53.050 -0.025 0.000 0.942 103 N CB 1.409 39.908 38.487 0.019 0.000 1.115 103 N HN 0.444 nan 8.380 nan 0.000 0.505 104 P HA -0.172 nan 4.420 nan 0.000 0.217 104 P C 0.767 178.149 177.300 0.136 0.000 1.148 104 P CA 1.141 64.370 63.100 0.214 0.000 0.828 104 P CB 0.619 32.360 31.700 0.068 0.000 0.783 105 E N -0.122 120.114 120.200 0.061 0.000 2.204 105 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 105 E C 2.069 178.686 176.600 0.029 0.000 0.989 105 E CA 0.727 57.146 56.400 0.032 0.000 0.824 105 E CB -0.862 28.843 29.700 0.010 0.000 0.756 105 E HN 0.249 nan 8.360 nan 0.000 0.477 106 I N -0.308 120.293 120.570 0.051 0.000 2.406 106 I HA -0.141 4.029 4.170 -0.000 0.000 0.249 106 I C 2.045 178.168 176.117 0.011 0.000 1.122 106 I CA 0.267 61.584 61.300 0.028 0.000 1.431 106 I CB -0.091 37.936 38.000 0.046 0.000 1.087 106 I HN 0.188 nan 8.210 nan 0.000 0.424 107 L N 0.798 122.059 121.223 0.064 0.000 2.083 107 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 107 L C 2.228 179.071 176.870 -0.046 0.000 1.083 107 L CA 1.662 56.491 54.840 -0.018 0.000 0.752 107 L CB -0.557 41.477 42.059 -0.041 0.000 0.899 107 L HN 0.170 nan 8.230 nan 0.000 0.433 108 L N 0.075 121.294 121.223 -0.008 0.000 1.994 108 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 108 L C 2.523 179.345 176.870 -0.080 0.000 1.071 108 L CA 2.210 57.032 54.840 -0.030 0.000 0.745 108 L CB -1.153 40.905 42.059 -0.001 0.000 0.892 108 L HN 0.255 nan 8.230 nan 0.000 0.431 109 A N -0.393 122.379 122.820 -0.078 0.000 1.940 109 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 109 A C 2.423 179.886 177.584 -0.201 0.000 1.176 109 A CA 1.939 53.905 52.037 -0.118 0.000 0.631 109 A CB -0.597 18.349 19.000 -0.090 0.000 0.814 109 A HN 0.551 nan 8.150 nan 0.000 0.446 110 R N -0.853 119.523 120.500 -0.208 0.000 2.092 110 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 110 R C 2.031 178.075 176.300 -0.425 0.000 1.119 110 R CA 1.362 57.257 56.100 -0.341 0.000 0.970 110 R CB -0.455 29.701 30.300 -0.239 0.000 0.864 110 R HN 0.407 nan 8.270 nan 0.000 0.440 111 V N 1.492 121.265 119.914 -0.236 0.000 2.307 111 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 111 V C 2.408 178.345 176.094 -0.262 0.000 1.045 111 V CA 1.728 63.928 62.300 -0.168 0.000 1.024 111 V CB -0.481 31.285 31.823 -0.096 0.000 0.651 111 V HN 0.314 nan 8.190 nan 0.000 0.449 112 K N 0.819 121.062 120.400 -0.263 0.000 2.063 112 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 112 K C 2.329 178.716 176.600 -0.355 0.000 1.048 112 K CA 1.669 57.773 56.287 -0.306 0.000 0.928 112 K CB -0.259 32.122 32.500 -0.199 0.000 0.713 112 K HN 0.359 nan 8.250 nan 0.000 0.442 113 R N 0.180 120.454 120.500 -0.378 0.000 2.285 113 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 113 R C 1.256 177.283 176.300 -0.454 0.000 1.068 113 R CA 1.112 56.977 56.100 -0.392 0.000 1.004 113 R CB -0.308 29.748 30.300 -0.406 0.000 0.873 113 R HN 0.201 nan 8.270 nan 0.000 0.467 114 F N 0.709 120.306 119.950 -0.589 0.000 2.374 114 F HA 0.213 4.740 4.527 -0.000 0.000 0.291 114 F C 2.183 177.475 175.800 -0.847 0.000 1.084 114 F CA 0.038 57.412 58.000 -1.043 0.000 1.413 114 F CB -0.535 37.726 39.000 -1.232 0.000 1.099 114 F HN -0.127 nan 8.300 nan 0.000 0.534 115 L N -0.172 120.749 121.223 -0.503 0.000 2.265 115 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 115 L C 1.663 178.202 176.870 -0.552 0.000 1.117 115 L CA 1.195 55.591 54.840 -0.740 0.000 0.782 115 L CB -0.550 40.722 42.059 -1.312 0.000 0.914 115 L HN 0.179 nan 8.230 nan 0.000 0.441 116 E N -0.507 119.485 120.200 -0.347 0.000 2.511 116 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 116 E C 0.646 177.239 176.600 -0.012 0.000 1.066 116 E CA 0.008 56.337 56.400 -0.119 0.000 0.871 116 E CB 0.304 29.940 29.700 -0.106 0.000 0.863 116 E HN 0.333 nan 8.360 nan 0.000 0.520 117 R N 0.000 120.488 120.500 -0.020 0.000 2.786 117 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 117 R CA 0.000 56.173 56.100 0.122 0.000 0.921 117 R CB 0.000 30.409 30.300 0.182 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535