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 1t0j_1_A DATA FIRST_RESID 41 DATA SEQUENCE RREAERQAQA QLEKAKTKPV AFAVRTNVRY SAAQEDDVPV PGMAISFEAK DATA SEQUENCE DFLHVKEKFN NDWWIGRLVK EGCEIGFIPS PVKLENMRLQ HEQRAK 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 41 R HA 0.000 nan 4.340 nan 0.000 0.208 41 R C 0.000 176.307 176.300 0.012 0.000 0.893 41 R CA 0.000 56.107 56.100 0.012 0.000 0.921 41 R CB 0.000 30.307 30.300 0.012 0.000 0.687 42 R N 1.205 121.711 120.500 0.010 0.000 2.659 42 R HA 0.381 4.534 4.340 -0.312 0.000 0.418 42 R C 0.876 177.183 176.300 0.012 0.000 1.076 42 R CA 1.037 57.142 56.100 0.008 0.000 1.093 42 R CB -0.313 29.989 30.300 0.002 0.000 1.400 42 R HN 0.903 nan 8.270 nan 0.000 0.583 43 E N -0.927 119.283 120.200 0.017 0.000 2.489 43 E HA 0.248 4.411 4.350 -0.312 0.000 0.193 43 E C 1.672 178.293 176.600 0.036 0.000 1.057 43 E CA 0.846 57.260 56.400 0.024 0.000 0.866 43 E CB 0.531 30.244 29.700 0.023 0.000 0.916 43 E HN 0.328 nan 8.360 nan 0.000 0.500 44 A N 1.611 124.453 122.820 0.036 0.000 1.877 44 A HA -0.243 3.890 4.320 -0.312 0.000 0.216 44 A C 2.079 179.697 177.584 0.057 0.000 1.186 44 A CA 1.657 53.728 52.037 0.056 0.000 0.620 44 A CB -0.492 18.537 19.000 0.048 0.000 0.822 44 A HN 0.353 nan 8.150 nan 0.000 0.443 45 E N -0.875 119.336 120.200 0.019 0.000 2.077 45 E HA -0.222 3.941 4.350 -0.312 0.000 0.193 45 E C 2.323 178.935 176.600 0.020 0.000 0.989 45 E CA 1.099 57.496 56.400 -0.005 0.000 0.800 45 E CB -0.199 29.488 29.700 -0.022 0.000 0.746 45 E HN 0.599 nan 8.360 nan 0.000 0.452 46 R N 0.728 121.246 120.500 0.030 0.000 2.080 46 R HA -0.258 3.895 4.340 -0.312 0.000 0.236 46 R C 2.629 178.966 176.300 0.062 0.000 1.137 46 R CA 2.347 58.470 56.100 0.038 0.000 0.943 46 R CB -0.422 29.897 30.300 0.032 0.000 0.846 46 R HN 0.185 nan 8.270 nan 0.000 0.431 47 Q N 0.035 119.885 119.800 0.083 0.000 2.124 47 Q HA -0.073 4.080 4.340 -0.312 0.000 0.202 47 Q C 2.096 178.209 176.000 0.189 0.000 0.977 47 Q CA 1.841 57.718 55.803 0.122 0.000 0.850 47 Q CB -0.762 28.053 28.738 0.128 0.000 0.901 47 Q HN 0.694 nan 8.270 nan 0.000 0.429 48 A N 0.059 122.993 122.820 0.189 0.000 1.873 48 A HA -0.143 3.989 4.320 -0.312 0.000 0.215 48 A C 2.269 179.953 177.584 0.166 0.000 1.186 48 A CA 1.986 54.133 52.037 0.183 0.000 0.616 48 A CB -0.372 18.571 19.000 -0.095 0.000 0.823 48 A HN 0.602 nan 8.150 nan 0.000 0.442 49 Q N 0.031 119.891 119.800 0.100 0.000 2.124 49 Q HA -0.036 4.117 4.340 -0.312 0.000 0.202 49 Q C 1.999 178.029 176.000 0.051 0.000 0.977 49 Q CA 2.169 58.012 55.803 0.067 0.000 0.850 49 Q CB -0.625 28.136 28.738 0.037 0.000 0.901 49 Q HN 0.547 nan 8.270 nan 0.000 0.429 50 A N 0.061 122.922 122.820 0.067 0.000 1.902 50 A HA -0.240 3.893 4.320 -0.312 0.000 0.217 50 A C 2.081 179.707 177.584 0.070 0.000 1.181 50 A CA 1.626 53.698 52.037 0.059 0.000 0.623 50 A CB -0.710 18.327 19.000 0.061 0.000 0.818 50 A HN 0.581 nan 8.150 nan 0.000 0.443 51 Q N -1.108 118.766 119.800 0.123 0.000 2.084 51 Q HA -0.182 3.970 4.340 -0.312 0.000 0.202 51 Q C 1.956 177.988 176.000 0.053 0.000 0.978 51 Q CA 1.467 57.356 55.803 0.144 0.000 0.844 51 Q CB -0.222 28.705 28.738 0.315 0.000 0.898 51 Q HN 0.480 nan 8.270 nan 0.000 0.426 52 L N 1.245 122.457 121.223 -0.018 0.000 1.990 52 L HA -0.250 3.903 4.340 -0.312 0.000 0.213 52 L C 2.256 179.076 176.870 -0.083 0.000 1.072 52 L CA 1.890 56.639 54.840 -0.152 0.000 0.755 52 L CB -0.608 41.313 42.059 -0.229 0.000 0.889 52 L HN 0.257 nan 8.230 nan 0.000 0.432 53 E N -0.504 119.673 120.200 -0.038 0.000 2.077 53 E HA -0.224 3.939 4.350 -0.312 0.000 0.193 53 E C 2.217 178.808 176.600 -0.015 0.000 0.989 53 E CA 1.006 57.391 56.400 -0.025 0.000 0.800 53 E CB -0.209 29.485 29.700 -0.008 0.000 0.746 53 E HN 0.513 nan 8.360 nan 0.000 0.452 54 K N 0.472 120.872 120.400 -0.000 0.000 2.147 54 K HA -0.043 4.090 4.320 -0.312 0.000 0.205 54 K C 2.063 178.661 176.600 -0.004 0.000 1.049 54 K CA 0.975 57.266 56.287 0.006 0.000 0.936 54 K CB -0.072 32.443 32.500 0.025 0.000 0.722 54 K HN 0.029 nan 8.250 nan 0.000 0.446 55 A N 1.535 124.347 122.820 -0.014 0.000 2.067 55 A HA -0.140 3.993 4.320 -0.312 0.000 0.219 55 A C 1.769 179.331 177.584 -0.036 0.000 1.158 55 A CA 1.156 53.176 52.037 -0.027 0.000 0.661 55 A CB -0.180 18.794 19.000 -0.045 0.000 0.801 55 A HN 0.187 nan 8.150 nan 0.000 0.452 56 K N -1.221 119.157 120.400 -0.037 0.000 2.103 56 K HA -0.112 4.020 4.320 -0.312 0.000 0.207 56 K C 1.632 178.216 176.600 -0.026 0.000 1.048 56 K CA 1.681 57.948 56.287 -0.034 0.000 0.930 56 K CB -0.171 32.311 32.500 -0.030 0.000 0.716 56 K HN 0.390 nan 8.250 nan 0.000 0.444 57 T N 0.444 114.985 114.554 -0.022 0.000 3.044 57 T HA 0.070 4.233 4.350 -0.312 0.000 0.250 57 T C 0.137 174.823 174.700 -0.023 0.000 1.081 57 T CA 0.085 62.173 62.100 -0.019 0.000 1.040 57 T CB 0.291 69.150 68.868 -0.014 0.000 0.962 57 T HN 0.071 nan 8.240 nan 0.000 0.506 58 K N 2.635 123.019 120.400 -0.026 0.000 2.276 58 K HA 0.184 4.316 4.320 -0.312 0.000 0.259 58 K C -2.408 174.164 176.600 -0.046 0.000 1.001 58 K CA -1.379 54.889 56.287 -0.031 0.000 0.927 58 K CB 0.250 32.732 32.500 -0.030 0.000 0.969 58 K HN 0.147 nan 8.250 nan 0.000 0.490 59 P HA 0.009 nan 4.420 nan 0.000 0.272 59 P C -0.551 176.688 177.300 -0.102 0.000 1.230 59 P CA -0.346 62.713 63.100 -0.069 0.000 0.788 59 P CB 0.469 32.135 31.700 -0.055 0.000 0.949 60 V N 2.143 121.968 119.914 -0.147 0.000 2.425 60 V HA 0.062 3.994 4.120 -0.312 0.000 0.276 60 V C 1.812 177.807 176.094 -0.165 0.000 1.017 60 V CA 0.827 62.998 62.300 -0.216 0.000 1.062 60 V CB -0.319 31.270 31.823 -0.390 0.000 0.997 60 V HN 0.741 nan 8.190 nan 0.000 0.476 61 A N 6.245 128.959 122.820 -0.178 0.000 1.872 61 A HA 0.228 4.361 4.320 -0.312 0.000 0.214 61 A C 0.663 178.295 177.584 0.079 0.000 1.187 61 A CA 1.472 53.472 52.037 -0.060 0.000 0.614 61 A CB -0.059 18.916 19.000 -0.042 0.000 0.826 61 A HN 1.007 nan 8.150 nan 0.000 0.442 62 F N -5.154 114.742 119.950 -0.089 0.000 2.773 62 F HA 0.730 5.064 4.527 -0.323 0.000 0.314 62 F C -0.643 175.170 175.800 0.022 0.000 1.160 62 F CA -1.156 56.816 58.000 -0.047 0.000 0.920 62 F CB 0.829 39.795 39.000 -0.056 0.000 1.323 62 F HN 0.171 nan 8.300 nan 0.000 0.457 63 A N 1.053 124.037 122.820 0.273 0.000 2.355 63 A HA 0.921 5.053 4.320 -0.312 0.000 0.324 63 A C -1.022 176.772 177.584 0.351 0.000 1.117 63 A CA -0.401 51.810 52.037 0.291 0.000 0.785 63 A CB 1.635 20.848 19.000 0.355 0.000 1.254 63 A HN 1.938 nan 8.150 nan 0.000 0.453 64 V N -0.789 119.293 119.914 0.280 0.000 2.876 64 V HA 0.799 4.732 4.120 -0.312 0.000 0.312 64 V C -0.412 175.705 176.094 0.039 0.000 1.085 64 V CA -1.000 61.423 62.300 0.205 0.000 0.945 64 V CB 1.711 33.681 31.823 0.246 0.000 1.017 64 V HN 1.023 nan 8.190 nan 0.000 0.428 65 R N 1.912 122.357 120.500 -0.091 0.000 2.393 65 R HA 0.652 4.805 4.340 -0.312 0.000 0.310 65 R C 0.034 176.161 176.300 -0.289 0.000 0.968 65 R CA 0.061 55.912 56.100 -0.414 0.000 0.867 65 R CB 1.717 31.742 30.300 -0.458 0.000 1.124 65 R HN 1.110 nan 8.270 nan 0.000 0.450 66 T N 0.339 114.677 114.554 -0.360 0.000 2.909 66 T HA 0.229 4.392 4.350 -0.312 0.000 0.289 66 T C 0.439 175.051 174.700 -0.147 0.000 1.005 66 T CA -0.638 61.298 62.100 -0.273 0.000 1.084 66 T CB 1.221 69.844 68.868 -0.408 0.000 0.975 66 T HN 0.718 nan 8.240 nan 0.000 0.509 67 N N 0.087 118.748 118.700 -0.066 0.000 2.184 67 N HA 0.315 4.868 4.740 -0.312 0.000 0.206 67 N C -0.004 175.518 175.510 0.021 0.000 1.151 67 N CA -0.258 52.777 53.050 -0.026 0.000 0.878 67 N CB 0.932 39.407 38.487 -0.021 0.000 1.014 67 N HN 0.673 nan 8.380 nan 0.000 0.512 68 V N -1.533 118.429 119.914 0.079 0.000 3.130 68 V HA 0.583 4.516 4.120 -0.312 0.000 0.310 68 V C -0.784 175.464 176.094 0.256 0.000 1.158 68 V CA -1.398 60.976 62.300 0.124 0.000 1.029 68 V CB 2.010 33.896 31.823 0.105 0.000 1.057 68 V HN 0.076 nan 8.190 nan 0.000 0.436 69 R N 1.229 121.821 120.500 0.152 0.000 2.573 69 R HA 0.686 4.839 4.340 -0.312 0.000 0.272 69 R C -1.722 174.531 176.300 -0.078 0.000 1.009 69 R CA -0.571 55.584 56.100 0.091 0.000 1.059 69 R CB 1.468 31.775 30.300 0.011 0.000 1.112 69 R HN 0.957 nan 8.270 nan 0.000 0.517 70 Y N 0.781 120.715 120.300 -0.609 0.000 2.331 70 Y HA 0.321 4.682 4.550 -0.315 0.000 0.326 70 Y C -1.466 174.152 175.900 -0.470 0.000 1.020 70 Y CA -1.046 56.658 58.100 -0.660 0.000 1.136 70 Y CB 2.175 39.940 38.460 -1.158 0.000 1.157 70 Y HN 0.761 nan 8.280 nan 0.000 0.444 71 S N 6.006 121.299 115.700 -0.677 0.000 2.528 71 S HA 0.791 5.074 4.470 -0.312 0.000 0.303 71 S C -0.350 173.806 174.600 -0.740 0.000 1.123 71 S CA -0.256 57.588 58.200 -0.593 0.000 1.138 71 S CB -0.431 62.589 63.200 -0.300 0.000 0.984 71 S HN 0.972 nan 8.310 nan 0.000 0.474 72 A N 3.901 126.161 122.820 -0.934 0.000 2.498 72 A HA 0.658 4.791 4.320 -0.312 0.000 0.239 72 A C 0.554 178.000 177.584 -0.231 0.000 1.068 72 A CA 0.143 51.794 52.037 -0.644 0.000 0.766 72 A CB 0.023 18.824 19.000 -0.332 0.000 1.003 72 A HN 1.267 nan 8.150 nan 0.000 0.497 73 A N 0.966 123.742 122.820 -0.073 0.000 2.454 73 A HA 0.565 4.697 4.320 -0.312 0.000 0.302 73 A C 0.827 178.430 177.584 0.033 0.000 1.079 73 A CA -0.115 51.910 52.037 -0.021 0.000 0.731 73 A CB 1.084 20.079 19.000 -0.007 0.000 1.299 73 A HN 0.947 nan 8.150 nan 0.000 0.413 74 Q N 0.388 120.196 119.800 0.014 0.000 2.135 74 Q HA -0.214 3.939 4.340 -0.312 0.000 0.204 74 Q C 0.670 176.693 176.000 0.038 0.000 0.981 74 Q CA 2.487 58.300 55.803 0.017 0.000 0.856 74 Q CB -0.001 28.738 28.738 0.002 0.000 0.902 74 Q HN 0.861 nan 8.270 nan 0.000 0.425 75 E N 0.948 121.175 120.200 0.045 0.000 2.409 75 E HA -0.113 4.050 4.350 -0.312 0.000 0.198 75 E C 1.186 177.841 176.600 0.093 0.000 1.024 75 E CA 0.961 57.395 56.400 0.056 0.000 0.861 75 E CB -0.010 29.718 29.700 0.046 0.000 0.788 75 E HN 0.399 nan 8.360 nan 0.000 0.521 76 D N 0.919 121.402 120.400 0.139 0.000 2.378 76 D HA -0.100 4.353 4.640 -0.312 0.000 0.222 76 D C -0.274 176.196 176.300 0.284 0.000 0.980 76 D CA 0.699 54.837 54.000 0.230 0.000 0.907 76 D CB -0.112 40.909 40.800 0.369 0.000 0.899 76 D HN 0.050 nan 8.370 nan 0.000 0.527 77 D N -0.167 120.331 120.400 0.163 0.000 2.718 77 D HA -0.150 4.303 4.640 -0.312 0.000 0.242 77 D C -0.403 175.926 176.300 0.047 0.000 1.123 77 D CA 0.163 54.226 54.000 0.105 0.000 0.690 77 D CB -1.455 39.418 40.800 0.123 0.000 1.059 77 D HN 0.065 nan 8.370 nan 0.000 0.429 78 V N 0.428 120.260 119.914 -0.137 0.000 2.655 78 V HA 0.017 3.950 4.120 -0.312 0.000 0.300 78 V C -0.690 174.974 176.094 -0.717 0.000 1.044 78 V CA -0.863 61.023 62.300 -0.690 0.000 1.095 78 V CB 0.850 32.340 31.823 -0.555 0.000 0.952 78 V HN 0.065 nan 8.190 nan 0.000 0.485 79 P HA -0.087 nan 4.420 nan 0.000 0.217 79 P C 0.046 176.980 177.300 -0.610 0.000 1.148 79 P CA 1.045 63.595 63.100 -0.915 0.000 0.828 79 P CB 0.145 30.863 31.700 -1.637 0.000 0.783 80 V N -0.054 119.517 119.914 -0.572 0.000 2.443 80 V HA 0.291 4.224 4.120 -0.312 0.000 0.293 80 V C -2.442 173.557 176.094 -0.159 0.000 1.021 80 V CA -2.283 59.893 62.300 -0.206 0.000 0.848 80 V CB 1.639 33.461 31.823 -0.001 0.000 0.998 80 V HN -0.150 nan 8.190 nan 0.000 0.424 81 P HA 0.140 nan 4.420 nan 0.000 0.261 81 P C 1.032 178.304 177.300 -0.047 0.000 1.173 81 P CA 1.671 64.723 63.100 -0.080 0.000 0.760 81 P CB 0.479 32.146 31.700 -0.055 0.000 0.783 82 G N 2.975 111.752 108.800 -0.039 0.000 2.179 82 G HA2 -0.265 3.508 3.960 -0.312 0.000 0.260 82 G HA3 -0.265 3.508 3.960 -0.312 0.000 0.260 82 G C 0.606 175.505 174.900 -0.001 0.000 0.977 82 G CA -0.053 45.036 45.100 -0.018 0.000 0.641 82 G HN 0.447 nan 8.290 nan 0.000 0.533 83 M N 0.470 120.077 119.600 0.011 0.000 2.405 83 M HA 0.531 4.824 4.480 -0.312 0.000 0.292 83 M C 1.309 177.672 176.300 0.105 0.000 1.111 83 M CA -0.227 55.107 55.300 0.058 0.000 0.979 83 M CB -0.028 32.641 32.600 0.116 0.000 1.426 83 M HN 0.605 nan 8.290 nan 0.000 0.509 84 A N 1.547 124.414 122.820 0.079 0.000 2.445 84 A HA 0.452 4.585 4.320 -0.312 0.000 0.242 84 A C 0.204 177.915 177.584 0.212 0.000 1.075 84 A CA -0.066 52.085 52.037 0.190 0.000 0.777 84 A CB 0.257 19.412 19.000 0.258 0.000 1.013 84 A HN 0.261 nan 8.150 nan 0.000 0.493 85 I N 2.475 123.238 120.570 0.322 0.000 2.307 85 I HA 0.212 4.195 4.170 -0.312 0.000 0.289 85 I C 0.504 176.829 176.117 0.346 0.000 1.021 85 I CA 0.217 61.690 61.300 0.288 0.000 1.224 85 I CB 0.399 38.590 38.000 0.318 0.000 1.376 85 I HN 0.512 nan 8.210 nan 0.000 0.470 86 S N 6.979 122.752 115.700 0.122 0.000 2.617 86 S HA 0.778 5.061 4.470 -0.312 0.000 0.269 86 S C -0.369 174.281 174.600 0.084 0.000 1.292 86 S CA -0.295 57.846 58.200 -0.099 0.000 1.010 86 S CB 1.073 64.129 63.200 -0.240 0.000 0.944 86 S HN 0.462 nan 8.310 nan 0.000 0.536 87 F N -1.351 118.646 119.950 0.079 0.000 2.713 87 F HA 0.694 5.042 4.527 -0.298 0.000 0.311 87 F C -0.683 175.135 175.800 0.030 0.000 1.141 87 F CA -1.170 56.864 58.000 0.057 0.000 0.939 87 F CB 0.746 39.791 39.000 0.075 0.000 1.325 87 F HN 0.248 nan 8.300 nan 0.000 0.453 88 E N 0.882 121.265 120.200 0.304 0.000 2.243 88 E HA 0.652 4.814 4.350 -0.312 0.000 0.260 88 E C -0.468 176.261 176.600 0.215 0.000 0.985 88 E CA -1.021 55.489 56.400 0.185 0.000 0.858 88 E CB 1.885 31.639 29.700 0.090 0.000 1.210 88 E HN 0.948 nan 8.360 nan 0.000 0.411 89 A N 1.402 124.297 122.820 0.125 0.000 2.498 89 A HA 0.145 4.278 4.320 -0.312 0.000 0.239 89 A C 0.115 177.695 177.584 -0.008 0.000 1.068 89 A CA 0.019 52.093 52.037 0.061 0.000 0.766 89 A CB -0.037 18.983 19.000 0.034 0.000 1.003 89 A HN 0.574 nan 8.150 nan 0.000 0.497 90 K N 0.019 120.360 120.400 -0.098 0.000 3.423 90 K HA -0.116 4.017 4.320 -0.312 0.000 0.306 90 K C -0.502 175.923 176.600 -0.291 0.000 1.331 90 K CA 1.352 57.520 56.287 -0.199 0.000 0.905 90 K CB -2.411 30.037 32.500 -0.088 0.000 1.332 90 K HN 0.847 nan 8.250 nan 0.000 0.473 91 D N -0.310 119.952 120.400 -0.229 0.000 2.354 91 D HA 0.458 4.911 4.640 -0.312 0.000 0.247 91 D C 0.204 176.240 176.300 -0.441 0.000 1.138 91 D CA -0.042 53.850 54.000 -0.180 0.000 0.958 91 D CB 0.313 41.108 40.800 -0.009 0.000 1.144 91 D HN -0.099 nan 8.370 nan 0.000 0.458 92 F N 0.172 120.082 119.950 -0.067 0.000 2.469 92 F HA 0.449 4.985 4.527 0.016 0.000 0.332 92 F C 0.020 175.748 175.800 -0.120 0.000 1.103 92 F CA -0.787 57.159 58.000 -0.090 0.000 0.979 92 F CB 1.057 40.001 39.000 -0.095 0.000 1.137 92 F HN -0.100 nan 8.300 nan 0.000 0.463 93 L N 3.439 124.691 121.223 0.048 0.000 2.362 93 L HA 0.498 4.651 4.340 -0.312 0.000 0.271 93 L C -0.945 175.987 176.870 0.104 0.000 1.002 93 L CA -0.994 53.862 54.840 0.025 0.000 0.818 93 L CB 1.678 43.738 42.059 0.001 0.000 1.298 93 L HN 0.482 nan 8.230 nan 0.000 0.420 94 H N 1.938 121.016 119.070 0.012 0.000 2.519 94 H HA 0.477 4.842 4.556 -0.318 0.000 0.316 94 H C -0.742 174.511 175.328 -0.125 0.000 1.065 94 H CA -0.534 55.482 56.048 -0.053 0.000 1.264 94 H CB 1.898 31.638 29.762 -0.037 0.000 1.413 94 H HN 0.148 nan 8.280 nan 0.000 0.465 95 V N 5.152 124.949 119.914 -0.196 0.000 2.435 95 V HA 0.195 4.128 4.120 -0.312 0.000 0.290 95 V C 0.981 176.831 176.094 -0.407 0.000 1.030 95 V CA -0.726 61.343 62.300 -0.385 0.000 0.881 95 V CB 1.834 33.107 31.823 -0.917 0.000 0.983 95 V HN 0.674 nan 8.190 nan 0.000 0.445 96 K N 2.911 123.171 120.400 -0.233 0.000 2.214 96 K HA 0.252 4.384 4.320 -0.312 0.000 0.201 96 K C 0.485 177.002 176.600 -0.138 0.000 1.049 96 K CA 0.683 56.873 56.287 -0.161 0.000 0.978 96 K CB 0.604 33.053 32.500 -0.085 0.000 0.842 96 K HN 0.962 nan 8.250 nan 0.000 0.474 97 E N -0.453 119.682 120.200 -0.109 0.000 2.429 97 E HA 0.231 4.393 4.350 -0.312 0.000 0.277 97 E C -1.467 175.138 176.600 0.007 0.000 1.130 97 E CA -0.899 55.468 56.400 -0.054 0.000 0.875 97 E CB 1.191 30.903 29.700 0.020 0.000 1.443 97 E HN -0.144 nan 8.360 nan 0.000 0.444 98 K N 0.801 121.233 120.400 0.053 0.000 2.240 98 K HA 0.264 4.397 4.320 -0.312 0.000 0.271 98 K C -0.460 176.333 176.600 0.321 0.000 1.018 98 K CA -0.546 55.865 56.287 0.206 0.000 0.874 98 K CB 0.652 33.230 32.500 0.130 0.000 1.098 98 K HN 0.512 nan 8.250 nan 0.000 0.458 99 F N 4.517 124.667 119.950 0.333 0.000 2.118 99 F HA 0.016 4.355 4.527 -0.313 0.000 0.293 99 F C 0.501 176.457 175.800 0.259 0.000 1.102 99 F CA 1.256 59.446 58.000 0.317 0.000 1.247 99 F CB 0.191 39.474 39.000 0.472 0.000 1.017 99 F HN 0.817 nan 8.300 nan 0.000 0.475 100 N N -1.889 116.987 118.700 0.294 0.000 3.449 100 N HA 0.119 4.672 4.740 -0.312 0.000 0.312 100 N C -0.222 175.421 175.510 0.222 0.000 1.582 100 N CA -0.343 52.776 53.050 0.116 0.000 0.850 100 N CB -0.386 38.100 38.487 -0.003 0.000 1.822 100 N HN -0.211 nan 8.380 nan 0.000 0.577 101 N N -0.378 118.400 118.700 0.130 0.000 2.289 101 N HA -0.062 4.491 4.740 -0.312 0.000 0.184 101 N C -0.182 175.339 175.510 0.018 0.000 1.016 101 N CA 1.166 54.270 53.050 0.090 0.000 0.872 101 N CB -0.254 38.259 38.487 0.043 0.000 0.973 101 N HN 0.496 nan 8.380 nan 0.000 0.433 102 D N -1.760 118.635 120.400 -0.010 0.000 2.367 102 D HA 0.075 4.528 4.640 -0.312 0.000 0.207 102 D C -0.355 175.502 176.300 -0.738 0.000 1.034 102 D CA 0.304 54.076 54.000 -0.381 0.000 0.861 102 D CB 0.318 40.882 40.800 -0.394 0.000 0.943 102 D HN 0.193 nan 8.370 nan 0.000 0.515 103 W N -0.203 121.202 121.300 0.175 0.000 3.274 103 W HA 0.341 4.812 4.660 -0.315 0.000 0.327 103 W C -0.796 176.051 176.519 0.547 0.000 1.172 103 W CA -1.094 56.412 57.345 0.268 0.000 1.217 103 W CB 0.917 30.557 29.460 0.301 0.000 1.376 103 W HN -0.297 nan 8.180 nan 0.000 0.507 104 W N 2.790 124.381 121.300 0.485 0.000 2.578 104 W HA 0.740 5.207 4.660 -0.321 0.000 0.364 104 W C -0.345 176.375 176.519 0.335 0.000 1.144 104 W CA -2.006 55.549 57.345 0.351 0.000 1.242 104 W CB 0.505 30.094 29.460 0.215 0.000 1.382 104 W HN -0.008 nan 8.180 nan 0.000 0.625 105 I N 1.505 122.299 120.570 0.374 0.000 2.404 105 I HA 0.768 4.751 4.170 -0.312 0.000 0.293 105 I C 0.585 176.736 176.117 0.058 0.000 0.992 105 I CA -0.276 61.076 61.300 0.087 0.000 1.149 105 I CB 1.401 39.379 38.000 -0.038 0.000 1.315 105 I HN 0.467 nan 8.210 nan 0.000 0.446 106 G N 5.348 114.166 108.800 0.030 0.000 2.428 106 G HA2 0.589 4.362 3.960 -0.312 0.000 0.305 106 G HA3 0.589 4.362 3.960 -0.312 0.000 0.305 106 G C -1.799 173.126 174.900 0.042 0.000 1.260 106 G CA -0.885 44.234 45.100 0.031 0.000 0.853 106 G HN 0.685 nan 8.290 nan 0.000 0.480 107 R N -1.269 119.271 120.500 0.067 0.000 2.774 107 R HA 0.747 4.900 4.340 -0.312 0.000 0.272 107 R C -1.375 174.962 176.300 0.061 0.000 1.000 107 R CA -0.929 55.209 56.100 0.063 0.000 0.906 107 R CB 1.615 31.940 30.300 0.042 0.000 1.227 107 R HN 0.567 nan 8.270 nan 0.000 0.468 108 L N 1.587 122.849 121.223 0.065 0.000 2.453 108 L HA 0.117 4.270 4.340 -0.312 0.000 0.272 108 L C -0.250 176.613 176.870 -0.012 0.000 1.182 108 L CA 0.030 54.899 54.840 0.048 0.000 0.858 108 L CB 1.381 43.491 42.059 0.086 0.000 1.120 108 L HN 0.552 nan 8.230 nan 0.000 0.474 109 V N 5.978 125.855 119.914 -0.062 0.000 2.149 109 V HA 0.239 4.171 4.120 -0.312 0.000 0.245 109 V C 0.320 176.387 176.094 -0.045 0.000 1.349 109 V CA -0.110 62.106 62.300 -0.139 0.000 1.289 109 V CB -1.151 30.501 31.823 -0.284 0.000 1.401 109 V HN 0.710 nan 8.190 nan 0.000 0.501 110 K N 2.572 122.960 120.400 -0.019 0.000 2.550 110 K HA 0.344 4.477 4.320 -0.312 0.000 0.252 110 K C -0.362 176.239 176.600 0.002 0.000 0.943 110 K CA -0.694 55.594 56.287 0.002 0.000 0.806 110 K CB 2.123 34.637 32.500 0.024 0.000 1.289 110 K HN 0.516 nan 8.250 nan 0.000 0.435 111 E N 0.938 121.139 120.200 0.001 0.000 2.502 111 E HA -0.020 4.143 4.350 -0.312 0.000 0.261 111 E C 0.776 177.379 176.600 0.006 0.000 0.974 111 E CA 1.830 58.231 56.400 0.002 0.000 0.936 111 E CB 0.319 30.020 29.700 0.001 0.000 0.926 111 E HN 0.895 nan 8.360 nan 0.000 0.459 112 G N 2.506 111.309 108.800 0.005 0.000 2.212 112 G HA2 -0.335 3.437 3.960 -0.312 0.000 0.266 112 G HA3 -0.335 3.437 3.960 -0.312 0.000 0.266 112 G C 0.292 175.197 174.900 0.008 0.000 0.978 112 G CA 0.137 45.241 45.100 0.006 0.000 0.632 112 G HN 0.608 nan 8.290 nan 0.000 0.537 113 C N 1.461 120.768 119.300 0.012 0.000 2.463 113 C HA 0.743 5.016 4.460 -0.312 0.000 0.380 113 C C 0.571 175.568 174.990 0.013 0.000 1.264 113 C CA -0.658 58.370 59.018 0.017 0.000 2.161 113 C CB 1.235 28.992 27.740 0.027 0.000 2.515 113 C HN 0.471 nan 8.230 nan 0.000 0.565 114 E N 0.750 120.955 120.200 0.008 0.000 2.299 114 E HA 0.473 4.636 4.350 -0.312 0.000 0.260 114 E C -0.493 176.098 176.600 -0.014 0.000 0.944 114 E CA -0.768 55.630 56.400 -0.004 0.000 0.815 114 E CB 1.725 31.417 29.700 -0.013 0.000 1.252 114 E HN 0.515 nan 8.360 nan 0.000 0.418 115 I N 0.714 121.261 120.570 -0.038 0.000 2.815 115 I HA 0.220 4.202 4.170 -0.312 0.000 0.291 115 I C 0.794 176.831 176.117 -0.132 0.000 1.209 115 I CA 1.443 62.697 61.300 -0.077 0.000 1.431 115 I CB 0.357 38.300 38.000 -0.094 0.000 1.351 115 I HN 0.535 nan 8.210 nan 0.000 0.585 116 G N 4.917 113.608 108.800 -0.181 0.000 2.634 116 G HA2 0.443 4.215 3.960 -0.312 0.000 0.309 116 G HA3 0.443 4.215 3.960 -0.312 0.000 0.309 116 G C -1.664 173.027 174.900 -0.349 0.000 1.299 116 G CA -0.746 44.199 45.100 -0.259 0.000 0.798 116 G HN 0.225 nan 8.290 nan 0.000 0.490 117 F N 0.446 120.400 119.950 0.008 0.000 2.410 117 F HA 0.628 4.969 4.527 -0.311 0.000 0.349 117 F C 0.585 176.604 175.800 0.364 0.000 1.117 117 F CA -0.447 57.610 58.000 0.095 0.000 1.104 117 F CB 1.646 40.476 39.000 -0.282 0.000 1.122 117 F HN 0.050 nan 8.300 nan 0.000 0.483 118 I N 5.843 126.786 120.570 0.622 0.000 2.354 118 I HA 0.303 4.286 4.170 -0.312 0.000 0.292 118 I C -2.167 174.137 176.117 0.312 0.000 0.989 118 I CA -2.410 59.185 61.300 0.491 0.000 1.188 118 I CB 1.882 40.118 38.000 0.393 0.000 1.342 118 I HN 0.304 nan 8.210 nan 0.000 0.457 119 P HA 0.013 nan 4.420 nan 0.000 0.268 119 P C -0.208 176.656 177.300 -0.727 0.000 1.204 119 P CA -0.143 62.514 63.100 -0.737 0.000 0.768 119 P CB 0.633 31.732 31.700 -1.002 0.000 0.842 120 S N 3.565 118.752 115.700 -0.856 0.000 2.584 120 S HA 0.135 4.417 4.470 -0.312 0.000 0.270 120 S C -1.524 172.673 174.600 -0.671 0.000 1.346 120 S CA -0.734 56.874 58.200 -0.988 0.000 1.018 120 S CB -0.404 62.462 63.200 -0.556 0.000 0.899 120 S HN 0.250 nan 8.310 nan 0.000 0.542 121 P HA -0.122 nan 4.420 nan 0.000 0.216 121 P C 1.551 178.721 177.300 -0.216 0.000 1.154 121 P CA 0.859 63.788 63.100 -0.285 0.000 0.865 121 P CB -0.125 31.492 31.700 -0.140 0.000 0.789 122 V N -0.204 119.593 119.914 -0.195 0.000 2.407 122 V HA -0.242 3.691 4.120 -0.312 0.000 0.248 122 V C 2.473 178.441 176.094 -0.209 0.000 1.055 122 V CA 1.939 64.147 62.300 -0.153 0.000 1.049 122 V CB -0.902 30.858 31.823 -0.104 0.000 0.662 122 V HN 0.097 nan 8.190 nan 0.000 0.455 123 K N 0.437 120.639 120.400 -0.329 0.000 2.057 123 K HA -0.071 4.062 4.320 -0.312 0.000 0.206 123 K C 1.898 178.291 176.600 -0.345 0.000 1.050 123 K CA 1.509 57.551 56.287 -0.409 0.000 0.935 123 K CB -0.572 31.494 32.500 -0.723 0.000 0.715 123 K HN 0.385 nan 8.250 nan 0.000 0.439 124 L N 0.717 121.732 121.223 -0.346 0.000 2.012 124 L HA -0.211 3.942 4.340 -0.312 0.000 0.210 124 L C 2.642 179.427 176.870 -0.141 0.000 1.073 124 L CA 2.068 56.766 54.840 -0.237 0.000 0.748 124 L CB -0.549 41.394 42.059 -0.193 0.000 0.891 124 L HN 0.422 nan 8.230 nan 0.000 0.431 125 E N 0.161 120.284 120.200 -0.128 0.000 2.077 125 E HA -0.235 3.928 4.350 -0.312 0.000 0.193 125 E C 1.939 178.501 176.600 -0.065 0.000 0.989 125 E CA 1.380 57.733 56.400 -0.079 0.000 0.800 125 E CB 0.092 29.749 29.700 -0.072 0.000 0.746 125 E HN 0.431 nan 8.360 nan 0.000 0.452 126 N N 0.099 118.747 118.700 -0.086 0.000 2.244 126 N HA -0.111 4.442 4.740 -0.312 0.000 0.183 126 N C 1.805 177.290 175.510 -0.040 0.000 1.016 126 N CA 1.166 54.179 53.050 -0.061 0.000 0.866 126 N CB -0.176 38.267 38.487 -0.072 0.000 0.980 126 N HN 0.309 nan 8.380 nan 0.000 0.430 127 M N 0.243 119.808 119.600 -0.058 0.000 2.117 127 M HA -0.098 4.195 4.480 -0.312 0.000 0.262 127 M C 2.250 178.565 176.300 0.026 0.000 1.065 127 M CA 1.195 56.487 55.300 -0.013 0.000 1.114 127 M CB -0.151 32.435 32.600 -0.024 0.000 1.361 127 M HN 0.075 nan 8.290 nan 0.000 0.408 128 R N 0.993 121.497 120.500 0.006 0.000 2.092 128 R HA -0.101 4.052 4.340 -0.312 0.000 0.231 128 R C 1.896 178.236 176.300 0.067 0.000 1.119 128 R CA 1.191 57.314 56.100 0.038 0.000 0.970 128 R CB -0.216 30.089 30.300 0.007 0.000 0.864 128 R HN 0.364 nan 8.270 nan 0.000 0.440 129 L N 0.525 121.765 121.223 0.028 0.000 2.093 129 L HA -0.138 4.015 4.340 -0.312 0.000 0.208 129 L C 2.885 179.769 176.870 0.023 0.000 1.085 129 L CA 1.287 56.138 54.840 0.020 0.000 0.755 129 L CB -0.471 41.588 42.059 -0.001 0.000 0.904 129 L HN 0.367 nan 8.230 nan 0.000 0.435 130 Q N -0.490 119.329 119.800 0.030 0.000 2.119 130 Q HA -0.267 3.886 4.340 -0.312 0.000 0.201 130 Q C 2.163 178.185 176.000 0.037 0.000 0.972 130 Q CA 1.823 57.642 55.803 0.026 0.000 0.847 130 Q CB 0.017 28.772 28.738 0.030 0.000 0.903 130 Q HN 0.556 nan 8.270 nan 0.000 0.433 131 H N 0.491 119.557 119.070 -0.007 0.000 2.326 131 H HA -0.065 4.305 4.556 -0.311 0.000 0.301 131 H C 1.706 177.030 175.328 -0.006 0.000 1.081 131 H CA 2.167 58.213 56.048 -0.005 0.000 1.334 131 H CB 0.142 29.901 29.762 -0.004 0.000 1.385 131 H HN 0.294 nan 8.280 nan 0.000 0.504 132 E N -0.290 119.895 120.200 -0.025 0.000 2.085 132 E HA -0.302 3.861 4.350 -0.312 0.000 0.194 132 E C 2.318 178.856 176.600 -0.104 0.000 0.994 132 E CA 1.350 57.710 56.400 -0.068 0.000 0.801 132 E CB -0.092 29.617 29.700 0.015 0.000 0.743 132 E HN 0.732 nan 8.360 nan 0.000 0.453 133 Q N 1.325 121.084 119.800 -0.068 0.000 2.050 133 Q HA -0.165 3.987 4.340 -0.312 0.000 0.202 133 Q C 1.981 177.931 176.000 -0.084 0.000 0.980 133 Q CA 1.582 57.350 55.803 -0.059 0.000 0.840 133 Q CB -0.187 28.531 28.738 -0.033 0.000 0.898 133 Q HN 0.059 nan 8.270 nan 0.000 0.424 134 R N 0.100 120.533 120.500 -0.112 0.000 2.092 134 R HA 0.022 4.175 4.340 -0.312 0.000 0.231 134 R C 2.384 178.597 176.300 -0.145 0.000 1.119 134 R CA 1.258 57.292 56.100 -0.110 0.000 0.970 134 R CB -0.460 29.785 30.300 -0.091 0.000 0.864 134 R HN 0.478 nan 8.270 nan 0.000 0.440 135 A N 1.242 123.919 122.820 -0.239 0.000 2.014 135 A HA -0.003 4.130 4.320 -0.312 0.000 0.218 135 A C 1.535 179.051 177.584 -0.114 0.000 1.163 135 A CA 1.359 53.267 52.037 -0.215 0.000 0.652 135 A CB -0.472 18.323 19.000 -0.343 0.000 0.808 135 A HN 0.331 nan 8.150 nan 0.000 0.449 136 K N 0.000 120.345 120.400 -0.092 0.000 2.780 136 K HA 0.000 4.133 4.320 -0.312 0.000 0.191 136 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 136 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543