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 1t4e_1_B DATA FIRST_RESID 16 DATA SEQUENCE GSQIPASEQE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR DATA SEQUENCE LYDEKQQHIV YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLVVVN 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.959 174.900 0.098 0.000 0.946 16 G CA 0.000 45.222 45.100 0.203 0.000 0.502 17 S N -1.345 114.413 115.700 0.097 0.000 2.611 17 S HA 0.465 4.935 4.470 0.000 0.000 0.270 17 S C 0.218 174.993 174.600 0.292 0.000 1.131 17 S CA -0.090 58.233 58.200 0.205 0.000 0.826 17 S CB 1.572 64.967 63.200 0.325 0.000 1.095 17 S HN 1.083 nan 8.310 nan 0.000 0.461 18 Q N -0.679 119.187 119.800 0.110 0.000 2.264 18 Q HA -0.228 4.112 4.340 0.000 0.000 0.207 18 Q C -0.633 175.336 176.000 -0.052 0.000 0.702 18 Q CA 1.342 57.134 55.803 -0.018 0.000 1.411 18 Q CB -0.850 27.806 28.738 -0.136 0.000 1.717 18 Q HN 0.512 nan 8.270 nan 0.000 0.683 19 I N 0.567 121.093 120.570 -0.072 0.000 2.418 19 I HA 0.344 4.514 4.170 0.000 0.000 0.287 19 I C -2.107 173.961 176.117 -0.082 0.000 1.008 19 I CA -2.461 58.728 61.300 -0.186 0.000 1.104 19 I CB 1.145 38.826 38.000 -0.531 0.000 1.264 19 I HN -0.219 nan 8.210 nan 0.000 0.438 20 P HA 0.060 nan 4.420 nan 0.000 0.266 20 P C 0.751 178.061 177.300 0.017 0.000 1.193 20 P CA 0.099 63.194 63.100 -0.009 0.000 0.770 20 P CB 0.845 32.543 31.700 -0.004 0.000 0.836 21 A N 2.508 125.344 122.820 0.028 0.000 1.948 21 A HA -0.220 4.100 4.320 0.000 0.000 0.220 21 A C 2.400 180.016 177.584 0.054 0.000 1.177 21 A CA 2.296 54.359 52.037 0.043 0.000 0.636 21 A CB -1.507 17.514 19.000 0.034 0.000 0.815 21 A HN 0.553 nan 8.150 nan 0.000 0.449 22 S N -0.740 114.986 115.700 0.044 0.000 2.383 22 S HA -0.237 4.234 4.470 0.000 0.000 0.229 22 S C 1.985 176.630 174.600 0.076 0.000 1.030 22 S CA 1.844 60.074 58.200 0.050 0.000 1.002 22 S CB -0.277 62.945 63.200 0.036 0.000 0.829 22 S HN 0.742 nan 8.310 nan 0.000 0.467 23 E N -0.175 120.078 120.200 0.089 0.000 2.170 23 E HA -0.064 4.286 4.350 0.000 0.000 0.191 23 E C 2.136 178.874 176.600 0.230 0.000 0.981 23 E CA 0.558 57.050 56.400 0.154 0.000 0.830 23 E CB -0.125 29.651 29.700 0.127 0.000 0.775 23 E HN 0.650 nan 8.360 nan 0.000 0.470 24 Q N 0.076 119.989 119.800 0.188 0.000 2.167 24 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 24 Q C 1.366 177.458 176.000 0.153 0.000 0.970 24 Q CA 0.920 56.851 55.803 0.214 0.000 0.855 24 Q CB 0.156 28.988 28.738 0.156 0.000 0.911 24 Q HN 0.223 nan 8.270 nan 0.000 0.438 25 E N 0.478 120.750 120.200 0.119 0.000 2.489 25 E HA 0.036 4.386 4.350 0.000 0.000 0.193 25 E C 0.133 176.792 176.600 0.100 0.000 1.057 25 E CA 0.182 56.638 56.400 0.093 0.000 0.866 25 E CB 0.057 29.797 29.700 0.067 0.000 0.916 25 E HN 0.201 nan 8.360 nan 0.000 0.500 26 T N 2.081 116.713 114.554 0.129 0.000 2.933 26 T HA -0.018 4.332 4.350 0.000 0.000 0.306 26 T C 0.257 175.027 174.700 0.118 0.000 1.045 26 T CA 0.044 62.221 62.100 0.129 0.000 1.143 26 T CB 0.499 69.480 68.868 0.189 0.000 1.003 26 T HN -0.029 nan 8.240 nan 0.000 0.540 27 L N 5.478 126.757 121.223 0.092 0.000 2.292 27 L HA 0.609 4.949 4.340 0.000 0.000 0.284 27 L C -0.221 176.707 176.870 0.097 0.000 1.065 27 L CA -0.027 54.864 54.840 0.085 0.000 0.806 27 L CB 0.851 42.942 42.059 0.054 0.000 1.175 27 L HN 0.576 nan 8.230 nan 0.000 0.431 28 V N 2.306 122.291 119.914 0.119 0.000 3.159 28 V HA 0.691 4.811 4.120 0.000 0.000 0.308 28 V C -0.619 175.557 176.094 0.137 0.000 1.190 28 V CA -1.084 61.290 62.300 0.123 0.000 1.037 28 V CB 2.226 34.133 31.823 0.140 0.000 1.060 28 V HN 0.679 nan 8.190 nan 0.000 0.437 29 R N 1.791 122.358 120.500 0.112 0.000 2.407 29 R HA 0.512 4.852 4.340 0.000 0.000 0.298 29 R C -2.848 173.510 176.300 0.097 0.000 1.166 29 R CA -1.686 54.480 56.100 0.110 0.000 1.006 29 R CB 1.892 32.231 30.300 0.065 0.000 1.145 29 R HN 0.576 nan 8.270 nan 0.000 0.538 30 P HA -0.080 nan 4.420 nan 0.000 0.266 30 P C -0.477 176.845 177.300 0.036 0.000 1.193 30 P CA 0.195 63.323 63.100 0.048 0.000 0.770 30 P CB 0.708 32.410 31.700 0.002 0.000 0.836 31 K N 4.112 124.522 120.400 0.017 0.000 2.120 31 K HA 0.126 4.446 4.320 0.000 0.000 0.245 31 K C -1.516 175.084 176.600 0.001 0.000 1.024 31 K CA -1.362 54.932 56.287 0.012 0.000 0.906 31 K CB -0.583 31.923 32.500 0.010 0.000 1.051 31 K HN 0.262 nan 8.250 nan 0.000 0.491 32 P HA -0.248 nan 4.420 nan 0.000 0.219 32 P C 1.041 178.329 177.300 -0.020 0.000 1.158 32 P CA 1.372 64.469 63.100 -0.006 0.000 0.895 32 P CB 0.153 31.851 31.700 -0.003 0.000 0.792 33 L N -1.955 119.252 121.223 -0.026 0.000 2.044 33 L HA -0.092 4.248 4.340 0.000 0.000 0.205 33 L C 2.325 179.148 176.870 -0.079 0.000 1.075 33 L CA 1.502 56.315 54.840 -0.045 0.000 0.747 33 L CB -1.684 40.351 42.059 -0.040 0.000 0.903 33 L HN -0.056 nan 8.230 nan 0.000 0.435 34 L N -1.146 120.031 121.223 -0.077 0.000 2.083 34 L HA -0.170 4.170 4.340 0.000 0.000 0.209 34 L C 2.237 179.028 176.870 -0.133 0.000 1.083 34 L CA 1.586 56.353 54.840 -0.121 0.000 0.752 34 L CB -0.731 41.278 42.059 -0.084 0.000 0.899 34 L HN 0.197 nan 8.230 nan 0.000 0.433 35 L N 0.165 121.341 121.223 -0.079 0.000 2.012 35 L HA -0.263 4.077 4.340 0.000 0.000 0.210 35 L C 2.514 179.343 176.870 -0.068 0.000 1.073 35 L CA 2.421 57.227 54.840 -0.056 0.000 0.748 35 L CB -0.945 41.115 42.059 0.002 0.000 0.891 35 L HN 0.544 nan 8.230 nan 0.000 0.431 36 K N -0.498 119.868 120.400 -0.056 0.000 2.057 36 K HA -0.215 4.105 4.320 0.000 0.000 0.207 36 K C 2.203 178.763 176.600 -0.067 0.000 1.049 36 K CA 1.112 57.371 56.287 -0.046 0.000 0.931 36 K CB -0.145 32.336 32.500 -0.032 0.000 0.714 36 K HN 0.280 nan 8.250 nan 0.000 0.440 37 L N 1.787 122.936 121.223 -0.122 0.000 2.012 37 L HA -0.193 4.147 4.340 0.000 0.000 0.210 37 L C 2.114 178.884 176.870 -0.167 0.000 1.073 37 L CA 1.633 56.350 54.840 -0.204 0.000 0.748 37 L CB -0.866 40.969 42.059 -0.374 0.000 0.891 37 L HN 0.333 nan 8.230 nan 0.000 0.431 38 L N -0.400 120.706 121.223 -0.195 0.000 2.005 38 L HA -0.237 4.103 4.340 0.000 0.000 0.207 38 L C 2.560 179.311 176.870 -0.199 0.000 1.072 38 L CA 1.316 56.015 54.840 -0.234 0.000 0.744 38 L CB -0.559 41.258 42.059 -0.403 0.000 0.895 38 L HN 0.195 nan 8.230 nan 0.000 0.433 39 K N 0.114 120.434 120.400 -0.134 0.000 2.360 39 K HA -0.132 4.188 4.320 0.000 0.000 0.201 39 K C 2.197 178.778 176.600 -0.032 0.000 1.046 39 K CA 1.473 57.710 56.287 -0.082 0.000 0.945 39 K CB -0.172 32.307 32.500 -0.035 0.000 0.750 39 K HN 0.399 nan 8.250 nan 0.000 0.464 40 S N 0.382 116.081 115.700 -0.001 0.000 2.481 40 S HA -0.058 4.412 4.470 0.000 0.000 0.231 40 S C 1.545 176.190 174.600 0.075 0.000 0.996 40 S CA 0.792 59.023 58.200 0.051 0.000 0.942 40 S CB -0.189 63.075 63.200 0.107 0.000 0.768 40 S HN 0.136 nan 8.310 nan 0.000 0.520 41 V N -3.051 116.912 119.914 0.082 0.000 3.085 41 V HA 0.808 4.929 4.120 0.000 0.000 0.345 41 V C 1.197 177.369 176.094 0.130 0.000 1.397 41 V CA -0.175 62.197 62.300 0.121 0.000 1.165 41 V CB -0.721 31.222 31.823 0.200 0.000 1.153 41 V HN 0.617 nan 8.190 nan 0.000 0.495 42 G N -0.102 108.732 108.800 0.057 0.000 2.218 42 G HA2 -0.041 3.920 3.960 0.000 0.000 0.216 42 G HA3 -0.041 3.920 3.960 0.000 0.000 0.216 42 G C 0.537 175.423 174.900 -0.024 0.000 0.994 42 G CA 0.055 45.201 45.100 0.077 0.000 0.637 42 G HN 1.598 nan 8.290 nan 0.000 0.505 43 A N 0.434 123.051 122.820 -0.339 0.000 2.466 43 A HA 0.592 4.913 4.320 0.000 0.000 0.238 43 A C 0.939 178.439 177.584 -0.138 0.000 1.074 43 A CA 1.354 53.030 52.037 -0.601 0.000 0.774 43 A CB 0.102 18.537 19.000 -0.941 0.000 1.015 43 A HN 1.238 nan 8.150 nan 0.000 0.498 44 Q N 0.320 120.106 119.800 -0.024 0.000 2.507 44 Q HA 0.340 4.680 4.340 0.000 0.000 0.317 44 Q C -1.023 174.952 176.000 -0.041 0.000 0.798 44 Q CA -0.265 55.536 55.803 -0.004 0.000 1.063 44 Q CB 0.130 28.870 28.738 0.003 0.000 1.410 44 Q HN 0.675 nan 8.270 nan 0.000 0.386 45 K N 0.045 120.393 120.400 -0.087 0.000 2.466 45 K HA 0.397 4.717 4.320 0.000 0.000 0.260 45 K C -0.626 175.849 176.600 -0.209 0.000 1.011 45 K CA -0.782 55.322 56.287 -0.304 0.000 0.871 45 K CB 1.601 33.675 32.500 -0.709 0.000 1.404 45 K HN -0.092 nan 8.250 nan 0.000 0.450 46 D N 0.414 120.704 120.400 -0.185 0.000 2.407 46 D HA 0.001 4.642 4.640 0.000 0.000 0.208 46 D C -0.074 176.223 176.300 -0.005 0.000 1.083 46 D CA 0.710 54.703 54.000 -0.013 0.000 0.844 46 D CB 0.856 41.650 40.800 -0.011 0.000 0.967 46 D HN 0.632 nan 8.370 nan 0.000 0.506 47 T N -1.805 112.615 114.554 -0.223 0.000 2.921 47 T HA 0.627 4.977 4.350 0.000 0.000 0.297 47 T C -0.960 173.544 174.700 -0.327 0.000 1.013 47 T CA -0.684 61.355 62.100 -0.103 0.000 0.990 47 T CB 1.768 70.601 68.868 -0.059 0.000 1.023 47 T HN -0.189 nan 8.240 nan 0.000 0.447 48 Y N 0.374 120.698 120.300 0.040 0.000 2.705 48 Y HA 0.743 5.294 4.550 0.000 0.000 0.332 48 Y C 0.794 176.726 175.900 0.054 0.000 1.157 48 Y CA -1.093 57.043 58.100 0.060 0.000 1.091 48 Y CB 1.460 39.973 38.460 0.088 0.000 1.301 48 Y HN 0.930 nan 8.280 nan 0.000 0.488 49 T N -1.878 112.827 114.554 0.251 0.000 2.945 49 T HA 0.271 4.621 4.350 0.000 0.000 0.286 49 T C 0.896 175.679 174.700 0.139 0.000 1.025 49 T CA -0.859 61.334 62.100 0.156 0.000 1.039 49 T CB 0.999 69.936 68.868 0.115 0.000 1.068 49 T HN 0.508 nan 8.240 nan 0.000 0.497 50 M N 0.886 120.540 119.600 0.090 0.000 2.106 50 M HA -0.093 4.387 4.480 0.000 0.000 0.259 50 M C 2.213 178.510 176.300 -0.004 0.000 1.068 50 M CA 1.827 57.116 55.300 -0.019 0.000 1.100 50 M CB -1.303 31.262 32.600 -0.059 0.000 1.351 50 M HN 0.884 nan 8.290 nan 0.000 0.404 51 K N 0.545 120.988 120.400 0.072 0.000 2.113 51 K HA -0.207 4.113 4.320 0.000 0.000 0.208 51 K C 1.659 178.311 176.600 0.087 0.000 1.047 51 K CA 1.718 58.055 56.287 0.083 0.000 0.928 51 K CB 0.036 32.585 32.500 0.082 0.000 0.716 51 K HN 0.457 nan 8.250 nan 0.000 0.446 52 E N -0.107 120.160 120.200 0.111 0.000 2.112 52 E HA -0.113 4.237 4.350 0.000 0.000 0.190 52 E C 2.025 178.741 176.600 0.194 0.000 0.979 52 E CA 0.992 57.484 56.400 0.154 0.000 0.814 52 E CB 0.126 30.015 29.700 0.315 0.000 0.762 52 E HN 0.078 nan 8.360 nan 0.000 0.460 53 V N 1.690 121.666 119.914 0.103 0.000 2.343 53 V HA -0.260 3.861 4.120 0.000 0.000 0.247 53 V C 2.328 178.430 176.094 0.013 0.000 1.051 53 V CA 1.476 63.766 62.300 -0.017 0.000 1.036 53 V CB -0.418 31.333 31.823 -0.120 0.000 0.654 53 V HN 0.255 nan 8.190 nan 0.000 0.451 54 L N -1.332 119.885 121.223 -0.009 0.000 2.042 54 L HA -0.210 4.130 4.340 0.000 0.000 0.210 54 L C 2.343 179.236 176.870 0.039 0.000 1.076 54 L CA 1.929 56.765 54.840 -0.007 0.000 0.749 54 L CB -0.555 41.496 42.059 -0.013 0.000 0.893 54 L HN 0.359 nan 8.230 nan 0.000 0.432 55 F N -0.482 119.418 119.950 -0.083 0.000 2.102 55 F HA -0.300 4.227 4.527 0.000 0.000 0.298 55 F C 2.294 178.010 175.800 -0.140 0.000 1.105 55 F CA 1.637 59.549 58.000 -0.147 0.000 1.239 55 F CB -0.304 38.534 39.000 -0.271 0.000 0.991 55 F HN -0.046 nan 8.300 nan 0.000 0.474 56 Y N -0.568 119.824 120.300 0.153 0.000 2.242 56 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 56 Y C 2.204 178.085 175.900 -0.031 0.000 1.137 56 Y CA 0.898 59.029 58.100 0.052 0.000 1.181 56 Y CB -0.873 37.609 38.460 0.037 0.000 0.989 56 Y HN 0.067 nan 8.280 nan 0.000 0.527 57 L N -0.383 120.896 121.223 0.093 0.000 2.131 57 L HA -0.075 4.265 4.340 0.000 0.000 0.210 57 L C 2.411 179.315 176.870 0.057 0.000 1.092 57 L CA 1.827 56.687 54.840 0.033 0.000 0.759 57 L CB -1.408 40.642 42.059 -0.015 0.000 0.903 57 L HN 0.255 nan 8.230 nan 0.000 0.435 58 G N -1.855 106.922 108.800 -0.039 0.000 2.408 58 G HA2 -0.211 3.750 3.960 0.000 0.000 0.217 58 G HA3 -0.211 3.750 3.960 0.000 0.000 0.217 58 G C 1.411 176.248 174.900 -0.105 0.000 1.150 58 G CA 0.148 45.195 45.100 -0.088 0.000 0.776 58 G HN 0.344 nan 8.290 nan 0.000 0.542 59 Q N -0.457 119.248 119.800 -0.158 0.000 2.083 59 Q HA -0.060 4.281 4.340 0.000 0.000 0.198 59 Q C 2.121 178.137 176.000 0.028 0.000 0.969 59 Q CA 0.846 56.591 55.803 -0.097 0.000 0.838 59 Q CB -0.567 28.132 28.738 -0.065 0.000 0.900 59 Q HN 0.649 nan 8.270 nan 0.000 0.436 60 Y N 1.407 121.687 120.300 -0.032 0.000 2.070 60 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 60 Y C 2.209 178.095 175.900 -0.024 0.000 1.148 60 Y CA 1.639 59.724 58.100 -0.025 0.000 1.125 60 Y CB -0.402 38.035 38.460 -0.039 0.000 0.975 60 Y HN -0.016 nan 8.280 nan 0.000 0.492 61 I N -0.630 120.062 120.570 0.203 0.000 2.145 61 I HA -0.411 3.759 4.170 0.000 0.000 0.244 61 I C 2.401 178.552 176.117 0.056 0.000 1.075 61 I CA 1.992 63.367 61.300 0.124 0.000 1.332 61 I CB -0.364 37.730 38.000 0.157 0.000 1.033 61 I HN 0.368 nan 8.210 nan 0.000 0.410 62 M N -0.075 119.564 119.600 0.065 0.000 2.132 62 M HA -0.186 4.294 4.480 0.000 0.000 0.263 62 M C 2.431 178.752 176.300 0.034 0.000 1.065 62 M CA 2.042 57.403 55.300 0.101 0.000 1.122 62 M CB -0.577 32.042 32.600 0.030 0.000 1.365 62 M HN 0.180 nan 8.290 nan 0.000 0.411 63 T N -0.238 114.284 114.554 -0.053 0.000 2.746 63 T HA -0.138 4.213 4.350 0.000 0.000 0.267 63 T C 1.463 176.070 174.700 -0.154 0.000 1.039 63 T CA 1.427 63.470 62.100 -0.094 0.000 1.142 63 T CB -0.089 68.711 68.868 -0.114 0.000 0.866 63 T HN 0.409 nan 8.240 nan 0.000 0.444 64 K N 0.523 120.770 120.400 -0.256 0.000 2.437 64 K HA 0.231 4.551 4.320 0.000 0.000 0.198 64 K C 0.106 176.572 176.600 -0.224 0.000 1.024 64 K CA -0.220 55.901 56.287 -0.276 0.000 1.148 64 K CB 0.188 32.425 32.500 -0.438 0.000 0.860 64 K HN 0.281 nan 8.250 nan 0.000 0.515 65 R N 1.110 121.488 120.500 -0.204 0.000 3.158 65 R HA -0.175 4.165 4.340 0.000 0.000 0.244 65 R C 0.279 176.284 176.300 -0.492 0.000 0.900 65 R CA 0.176 56.032 56.100 -0.407 0.000 0.618 65 R CB -1.968 28.121 30.300 -0.352 0.000 1.061 65 R HN 0.307 nan 8.270 nan 0.000 0.471 66 L N 0.309 121.338 121.223 -0.324 0.000 2.592 66 L HA 0.072 4.412 4.340 0.000 0.000 0.227 66 L C 0.824 177.585 176.870 -0.183 0.000 1.127 66 L CA -0.172 54.546 54.840 -0.203 0.000 0.884 66 L CB -0.205 41.803 42.059 -0.085 0.000 1.065 66 L HN 0.280 nan 8.230 nan 0.000 0.457 67 Y N -1.610 118.656 120.300 -0.057 0.000 2.304 67 Y HA 0.343 4.893 4.550 0.000 0.000 0.327 67 Y C 0.282 176.144 175.900 -0.063 0.000 1.209 67 Y CA -1.949 56.107 58.100 -0.072 0.000 1.299 67 Y CB 0.027 38.450 38.460 -0.060 0.000 1.249 67 Y HN -0.113 nan 8.280 nan 0.000 0.519 68 D N 3.169 123.622 120.400 0.088 0.000 2.358 68 D HA -0.026 4.614 4.640 0.000 0.000 0.258 68 D C 0.774 177.142 176.300 0.112 0.000 1.223 68 D CA 0.164 54.172 54.000 0.013 0.000 0.886 68 D CB 0.785 41.550 40.800 -0.058 0.000 1.120 68 D HN 0.758 nan 8.370 nan 0.000 0.482 69 E N 3.233 123.477 120.200 0.074 0.000 2.097 69 E HA -0.222 4.128 4.350 0.000 0.000 0.196 69 E C 1.216 177.858 176.600 0.070 0.000 1.000 69 E CA 1.319 57.788 56.400 0.115 0.000 0.804 69 E CB 0.127 29.853 29.700 0.043 0.000 0.740 69 E HN 0.677 nan 8.360 nan 0.000 0.454 70 K N -0.183 120.232 120.400 0.026 0.000 2.373 70 K HA 0.160 4.480 4.320 0.000 0.000 0.202 70 K C 0.647 177.264 176.600 0.028 0.000 1.025 70 K CA -0.020 56.279 56.287 0.021 0.000 1.115 70 K CB 0.653 33.155 32.500 0.003 0.000 0.858 70 K HN -0.174 nan 8.250 nan 0.000 0.525 71 Q N 1.553 121.362 119.800 0.014 0.000 3.712 71 Q HA 0.150 4.491 4.340 0.000 0.000 0.242 71 Q C -0.079 175.877 176.000 -0.073 0.000 0.837 71 Q CA 0.048 55.845 55.803 -0.010 0.000 0.826 71 Q CB 0.885 29.569 28.738 -0.090 0.000 1.529 71 Q HN 0.194 nan 8.270 nan 0.000 0.405 72 Q N -0.744 119.080 119.800 0.040 0.000 2.376 72 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 72 Q C 0.723 176.740 176.000 0.030 0.000 0.986 72 Q CA 1.888 57.715 55.803 0.041 0.000 0.886 72 Q CB -0.061 28.676 28.738 -0.002 0.000 0.927 72 Q HN 0.789 nan 8.270 nan 0.000 0.457 73 H N -2.012 117.077 119.070 0.032 0.000 2.547 73 H HA 0.213 4.769 4.556 0.000 0.000 0.266 73 H C 0.149 175.500 175.328 0.038 0.000 0.988 73 H CA -0.064 56.010 56.048 0.044 0.000 1.147 73 H CB 0.078 29.871 29.762 0.052 0.000 1.365 73 H HN 0.065 nan 8.280 nan 0.000 0.589 74 I N 1.825 122.149 120.570 -0.410 0.000 2.321 74 I HA 0.182 4.352 4.170 0.000 0.000 0.291 74 I C -0.633 175.346 176.117 -0.229 0.000 0.998 74 I CA -1.132 59.977 61.300 -0.320 0.000 1.227 74 I CB 2.218 40.024 38.000 -0.324 0.000 1.368 74 I HN 0.017 nan 8.210 nan 0.000 0.466 75 V N 7.397 127.049 119.914 -0.438 0.000 2.334 75 V HA 0.091 4.211 4.120 0.000 0.000 0.267 75 V C -0.515 175.343 176.094 -0.393 0.000 1.040 75 V CA -0.515 61.487 62.300 -0.497 0.000 0.866 75 V CB 0.642 31.866 31.823 -0.999 0.000 1.019 75 V HN 0.444 nan 8.190 nan 0.000 0.468 76 Y N 5.843 125.988 120.300 -0.259 0.000 2.600 76 Y HA 0.273 4.823 4.550 0.000 0.000 0.351 76 Y C 1.187 177.012 175.900 -0.125 0.000 1.042 76 Y CA -0.864 57.135 58.100 -0.169 0.000 1.333 76 Y CB 0.542 38.922 38.460 -0.132 0.000 1.172 76 Y HN 0.809 nan 8.280 nan 0.000 0.517 77 C N 0.994 120.056 119.300 -0.397 0.000 2.778 77 C HA 0.263 4.723 4.460 0.000 0.000 0.294 77 C C 2.257 177.074 174.990 -0.287 0.000 1.331 77 C CA 0.085 58.964 59.018 -0.232 0.000 1.741 77 C CB -1.354 26.339 27.740 -0.078 0.000 2.106 77 C HN 0.842 nan 8.230 nan 0.000 0.603 78 S N 2.754 118.094 115.700 -0.599 0.000 2.365 78 S HA -0.194 4.276 4.470 0.000 0.000 0.225 78 S C 1.102 175.605 174.600 -0.163 0.000 1.039 78 S CA 2.328 60.276 58.200 -0.419 0.000 1.033 78 S CB -0.406 62.433 63.200 -0.601 0.000 0.887 78 S HN 0.885 nan 8.310 nan 0.000 0.447 79 N N 1.036 119.678 118.700 -0.097 0.000 2.376 79 N HA 0.332 5.072 4.740 0.000 0.000 0.249 79 N C -0.926 174.571 175.510 -0.021 0.000 1.140 79 N CA -0.154 52.880 53.050 -0.026 0.000 0.870 79 N CB 0.653 39.151 38.487 0.018 0.000 1.124 79 N HN 0.359 nan 8.380 nan 0.000 0.505 80 D N -0.654 119.726 120.400 -0.033 0.000 2.490 80 D HA 0.191 4.831 4.640 0.000 0.000 0.232 80 D C 0.631 176.930 176.300 -0.002 0.000 1.053 80 D CA -0.763 53.239 54.000 0.003 0.000 0.914 80 D CB 1.412 42.228 40.800 0.027 0.000 1.431 80 D HN -0.126 nan 8.370 nan 0.000 0.483 81 L N 3.047 124.283 121.223 0.022 0.000 2.187 81 L HA 0.008 4.348 4.340 0.000 0.000 0.213 81 L C 1.463 178.281 176.870 -0.087 0.000 1.100 81 L CA 1.531 56.358 54.840 -0.022 0.000 0.765 81 L CB -0.694 41.356 42.059 -0.015 0.000 0.904 81 L HN 0.634 nan 8.230 nan 0.000 0.437 82 L N -0.052 121.107 121.223 -0.107 0.000 2.191 82 L HA 0.014 4.354 4.340 0.000 0.000 0.212 82 L C 2.266 179.026 176.870 -0.184 0.000 1.103 82 L CA 1.823 56.504 54.840 -0.265 0.000 0.769 82 L CB -1.339 40.581 42.059 -0.233 0.000 0.908 82 L HN 0.330 nan 8.230 nan 0.000 0.438 83 G N -1.306 107.448 108.800 -0.077 0.000 2.402 83 G HA2 -0.218 3.743 3.960 0.000 0.000 0.216 83 G HA3 -0.218 3.743 3.960 0.000 0.000 0.216 83 G C 1.288 176.194 174.900 0.009 0.000 1.162 83 G CA 0.693 45.777 45.100 -0.026 0.000 0.777 83 G HN 0.402 nan 8.290 nan 0.000 0.539 84 D N 0.595 120.988 120.400 -0.012 0.000 2.117 84 D HA -0.045 4.595 4.640 0.000 0.000 0.198 84 D C 2.645 178.963 176.300 0.030 0.000 0.982 84 D CA 0.528 54.531 54.000 0.005 0.000 0.828 84 D CB -0.071 40.724 40.800 -0.009 0.000 0.967 84 D HN 0.290 nan 8.370 nan 0.000 0.464 85 L N -0.329 120.903 121.223 0.016 0.000 2.109 85 L HA -0.094 4.246 4.340 0.000 0.000 0.207 85 L C 2.135 179.161 176.870 0.260 0.000 1.086 85 L CA 0.635 55.521 54.840 0.076 0.000 0.760 85 L CB -0.215 41.843 42.059 -0.002 0.000 0.910 85 L HN -0.060 nan 8.230 nan 0.000 0.437 86 F N 0.239 120.156 119.950 -0.055 0.000 2.743 86 F HA 0.214 4.741 4.527 0.001 0.000 0.297 86 F C 1.929 177.710 175.800 -0.031 0.000 1.131 86 F CA 0.322 58.283 58.000 -0.065 0.000 1.426 86 F CB -0.808 38.149 39.000 -0.072 0.000 1.116 86 F HN 0.193 nan 8.300 nan 0.000 0.583 87 G N 0.907 109.805 108.800 0.163 0.000 2.168 87 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 87 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 87 G C 0.051 175.001 174.900 0.084 0.000 0.997 87 G CA 0.484 45.636 45.100 0.087 0.000 0.708 87 G HN 0.566 nan 8.290 nan 0.000 0.520 88 V N -3.982 116.006 119.914 0.125 0.000 2.962 88 V HA 0.876 4.996 4.120 0.000 0.000 0.313 88 V C -1.153 174.970 176.094 0.049 0.000 1.099 88 V CA -1.393 60.970 62.300 0.106 0.000 0.971 88 V CB 2.085 34.009 31.823 0.168 0.000 1.028 88 V HN -0.035 nan 8.190 nan 0.000 0.430 89 P HA 0.094 nan 4.420 nan 0.000 0.236 89 P C 0.387 177.503 177.300 -0.307 0.000 1.177 89 P CA 1.235 64.231 63.100 -0.173 0.000 0.773 89 P CB 0.425 32.062 31.700 -0.105 0.000 0.878 90 S N -0.796 114.863 115.700 -0.068 0.000 2.643 90 S HA 0.653 5.123 4.470 0.000 0.000 0.266 90 S C -1.354 173.338 174.600 0.153 0.000 1.130 90 S CA -0.877 57.283 58.200 -0.066 0.000 0.817 90 S CB 0.916 64.104 63.200 -0.020 0.000 1.107 90 S HN 0.110 nan 8.310 nan 0.000 0.471 91 F N -1.581 118.416 119.950 0.079 0.000 2.741 91 F HA 0.846 5.373 4.527 0.000 0.000 0.311 91 F C -0.828 175.037 175.800 0.109 0.000 1.149 91 F CA -0.721 57.340 58.000 0.102 0.000 0.930 91 F CB 1.163 40.246 39.000 0.138 0.000 1.312 91 F HN 0.760 nan 8.300 nan 0.000 0.450 92 S N 0.607 116.540 115.700 0.387 0.000 2.489 92 S HA 0.513 4.983 4.470 0.000 0.000 0.291 92 S C 0.576 175.450 174.600 0.457 0.000 1.151 92 S CA -0.161 58.229 58.200 0.317 0.000 1.082 92 S CB 1.386 64.780 63.200 0.324 0.000 1.019 92 S HN 1.513 nan 8.310 nan 0.000 0.492 93 V N 3.368 123.507 119.914 0.375 0.000 3.623 93 V HA 0.244 4.365 4.120 0.000 0.000 0.274 93 V C 1.153 177.474 176.094 0.377 0.000 1.244 93 V CA 0.823 63.346 62.300 0.371 0.000 1.182 93 V CB -1.055 30.930 31.823 0.271 0.000 0.925 93 V HN 0.799 nan 8.190 nan 0.000 0.462 94 K N 0.037 120.651 120.400 0.357 0.000 2.352 94 K HA 0.201 4.521 4.320 0.000 0.000 0.194 94 K C 0.450 177.212 176.600 0.270 0.000 1.038 94 K CA 0.050 56.507 56.287 0.283 0.000 1.023 94 K CB 0.301 32.883 32.500 0.136 0.000 0.840 94 K HN 0.443 nan 8.250 nan 0.000 0.519 95 E N 1.860 122.233 120.200 0.289 0.000 1.972 95 E HA 0.007 4.357 4.350 0.000 0.000 0.292 95 E C 0.262 177.015 176.600 0.254 0.000 1.193 95 E CA 0.187 56.709 56.400 0.204 0.000 1.228 95 E CB -0.246 29.558 29.700 0.173 0.000 1.167 95 E HN 0.399 nan 8.360 nan 0.000 0.479 96 H N 0.452 119.547 119.070 0.043 0.000 2.290 96 H HA -0.141 4.416 4.556 0.000 0.000 0.298 96 H C 2.132 177.462 175.328 0.004 0.000 1.087 96 H CA 1.129 57.194 56.048 0.029 0.000 1.291 96 H CB 0.344 30.093 29.762 -0.022 0.000 1.369 96 H HN 0.116 nan 8.280 nan 0.000 0.492 97 R N 1.889 122.446 120.500 0.095 0.000 2.096 97 R HA -0.110 4.231 4.340 0.000 0.000 0.235 97 R C 1.830 178.155 176.300 0.042 0.000 1.127 97 R CA 1.389 57.509 56.100 0.033 0.000 0.968 97 R CB -0.079 30.228 30.300 0.012 0.000 0.861 97 R HN 0.115 nan 8.270 nan 0.000 0.440 98 K N -0.080 120.333 120.400 0.021 0.000 2.097 98 K HA 0.040 4.360 4.320 0.000 0.000 0.205 98 K C 1.950 178.445 176.600 -0.176 0.000 1.050 98 K CA 1.502 57.761 56.287 -0.047 0.000 0.938 98 K CB -0.231 32.257 32.500 -0.021 0.000 0.718 98 K HN 0.198 nan 8.250 nan 0.000 0.442 99 I N -0.562 119.906 120.570 -0.169 0.000 2.252 99 I HA -0.280 3.890 4.170 0.000 0.000 0.245 99 I C 1.697 177.591 176.117 -0.371 0.000 1.102 99 I CA 1.198 62.271 61.300 -0.378 0.000 1.385 99 I CB -0.251 37.614 38.000 -0.225 0.000 1.064 99 I HN 0.096 nan 8.210 nan 0.000 0.414 100 Y N 1.383 121.470 120.300 -0.354 0.000 2.165 100 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 100 Y C 2.921 178.504 175.900 -0.528 0.000 1.155 100 Y CA 1.815 59.618 58.100 -0.495 0.000 1.164 100 Y CB -1.075 37.168 38.460 -0.362 0.000 0.978 100 Y HN 0.122 nan 8.280 nan 0.000 0.513 101 T N 0.038 114.532 114.554 -0.100 0.000 2.708 101 T HA -0.246 4.104 4.350 0.000 0.000 0.266 101 T C 2.030 176.625 174.700 -0.175 0.000 1.037 101 T CA 1.828 63.923 62.100 -0.010 0.000 1.146 101 T CB -0.369 68.498 68.868 -0.001 0.000 0.865 101 T HN 0.281 nan 8.240 nan 0.000 0.435 102 M N 0.206 119.554 119.600 -0.420 0.000 2.159 102 M HA -0.021 4.459 4.480 0.000 0.000 0.263 102 M C 2.184 178.158 176.300 -0.543 0.000 1.063 102 M CA 1.587 56.504 55.300 -0.639 0.000 1.110 102 M CB -0.602 31.180 32.600 -1.364 0.000 1.374 102 M HN 0.243 nan 8.290 nan 0.000 0.411 103 I N -1.314 118.924 120.570 -0.554 0.000 2.286 103 I HA -0.273 3.897 4.170 0.000 0.000 0.245 103 I C 2.111 178.134 176.117 -0.158 0.000 1.104 103 I CA 1.432 62.540 61.300 -0.319 0.000 1.397 103 I CB -0.532 37.200 38.000 -0.447 0.000 1.072 103 I HN 0.227 nan 8.210 nan 0.000 0.417 104 Y N 1.135 121.346 120.300 -0.149 0.000 2.207 104 Y HA -0.247 4.304 4.550 0.000 0.000 0.287 104 Y C 2.752 178.616 175.900 -0.061 0.000 1.156 104 Y CA 0.778 58.828 58.100 -0.083 0.000 1.182 104 Y CB -0.223 38.206 38.460 -0.052 0.000 0.979 104 Y HN 0.069 nan 8.280 nan 0.000 0.521 105 R N 0.098 120.651 120.500 0.089 0.000 2.193 105 R HA -0.142 4.198 4.340 0.000 0.000 0.229 105 R C 0.587 176.907 176.300 0.034 0.000 1.110 105 R CA 1.373 57.496 56.100 0.040 0.000 0.988 105 R CB -0.378 29.923 30.300 0.001 0.000 0.871 105 R HN 0.367 nan 8.270 nan 0.000 0.458 106 N N 0.237 118.957 118.700 0.032 0.000 2.327 106 N HA 0.126 4.867 4.740 0.000 0.000 0.231 106 N C -1.071 174.458 175.510 0.031 0.000 1.130 106 N CA -0.044 53.024 53.050 0.030 0.000 0.845 106 N CB 0.488 38.997 38.487 0.036 0.000 1.073 106 N HN 0.034 nan 8.380 nan 0.000 0.496 107 L N -5.097 116.157 121.223 0.051 0.000 2.892 107 L HA 0.669 5.009 4.340 0.000 0.000 0.269 107 L C -1.253 175.651 176.870 0.057 0.000 1.058 107 L CA -1.268 53.606 54.840 0.057 0.000 0.923 107 L CB 0.899 43.002 42.059 0.072 0.000 1.518 107 L HN -0.335 nan 8.230 nan 0.000 0.402 108 V N 0.985 120.930 119.914 0.052 0.000 2.487 108 V HA 0.546 4.666 4.120 0.000 0.000 0.298 108 V C -0.235 175.885 176.094 0.043 0.000 1.028 108 V CA -0.747 61.574 62.300 0.035 0.000 0.860 108 V CB 1.819 33.657 31.823 0.025 0.000 0.991 108 V HN 0.626 nan 8.190 nan 0.000 0.427 109 V N 6.072 126.000 119.914 0.023 0.000 2.446 109 V HA 0.074 4.195 4.120 0.000 0.000 0.276 109 V C 0.433 176.539 176.094 0.021 0.000 1.030 109 V CA -0.129 62.187 62.300 0.026 0.000 1.033 109 V CB 1.430 33.244 31.823 -0.016 0.000 0.993 109 V HN 0.643 nan 8.190 nan 0.000 0.477 110 V N 7.414 127.348 119.914 0.034 0.000 2.400 110 V HA 0.047 4.167 4.120 0.000 0.000 0.263 110 V C 0.891 176.995 176.094 0.017 0.000 1.026 110 V CA -0.082 62.233 62.300 0.024 0.000 1.077 110 V CB -0.634 31.206 31.823 0.028 0.000 1.054 110 V HN 0.828 nan 8.190 nan 0.000 0.477 111 N N 0.000 118.705 118.700 0.008 0.000 1.763 111 N HA 0.000 4.740 4.740 0.000 0.000 0.220 111 N CA 0.000 53.052 53.050 0.003 0.000 0.885 111 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667