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 1nw2_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N 1.321 115.866 114.554 -0.015 0.000 3.262 2 T HA 0.308 4.658 4.350 -0.000 0.000 0.336 2 T C -0.180 174.510 174.700 -0.016 0.000 0.911 2 T CA -0.196 61.893 62.100 -0.018 0.000 1.154 2 T CB 0.613 69.456 68.868 -0.041 0.000 1.007 2 T HN 0.638 nan 8.240 nan 0.000 0.488 3 M N 2.753 122.347 119.600 -0.010 0.000 2.248 3 M HA 0.084 4.564 4.480 -0.000 0.000 0.343 3 M C -0.378 175.924 176.300 0.004 0.000 1.243 3 M CA 0.992 56.287 55.300 -0.008 0.000 1.025 3 M CB 0.315 32.904 32.600 -0.019 0.000 1.759 3 M HN 0.367 nan 8.290 nan 0.000 0.452 4 T N 7.089 121.654 114.554 0.019 0.000 2.749 4 T HA 0.544 4.893 4.350 -0.000 0.000 0.287 4 T C -0.273 174.455 174.700 0.046 0.000 0.970 4 T CA -0.576 61.554 62.100 0.050 0.000 0.980 4 T CB 0.486 69.394 68.868 0.066 0.000 0.924 4 T HN 0.570 nan 8.240 nan 0.000 0.456 5 L N 3.226 124.486 121.223 0.061 0.000 2.334 5 L HA 0.778 5.118 4.340 -0.000 0.000 0.270 5 L C 0.783 177.714 176.870 0.100 0.000 1.018 5 L CA -0.878 54.014 54.840 0.086 0.000 0.811 5 L CB 1.939 44.083 42.059 0.141 0.000 1.271 5 L HN 0.718 nan 8.230 nan 0.000 0.443 6 T N -4.283 110.342 114.554 0.119 0.000 2.838 6 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 6 T C 0.204 174.976 174.700 0.120 0.000 1.113 6 T CA -0.739 61.412 62.100 0.085 0.000 1.008 6 T CB 1.728 70.629 68.868 0.055 0.000 1.259 6 T HN 0.418 nan 8.240 nan 0.000 0.520 7 D N 0.504 120.945 120.400 0.068 0.000 2.149 7 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 7 D C 2.280 178.643 176.300 0.106 0.000 0.990 7 D CA 1.785 55.831 54.000 0.076 0.000 0.839 7 D CB -0.628 40.191 40.800 0.032 0.000 0.948 7 D HN 0.730 nan 8.370 nan 0.000 0.460 8 A N 1.452 124.318 122.820 0.077 0.000 1.877 8 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 8 A C 1.737 179.365 177.584 0.072 0.000 1.186 8 A CA 2.073 54.148 52.037 0.064 0.000 0.620 8 A CB -0.517 18.509 19.000 0.043 0.000 0.822 8 A HN 0.402 nan 8.150 nan 0.000 0.443 9 N N -2.152 116.595 118.700 0.079 0.000 2.236 9 N HA 0.070 4.809 4.740 -0.000 0.000 0.196 9 N C 0.991 176.528 175.510 0.045 0.000 1.114 9 N CA 0.230 53.309 53.050 0.048 0.000 0.859 9 N CB -0.605 37.894 38.487 0.020 0.000 0.982 9 N HN 0.285 nan 8.380 nan 0.000 0.493 10 F N 1.751 121.684 119.950 -0.027 0.000 2.065 10 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 10 F C 2.302 178.059 175.800 -0.072 0.000 1.112 10 F CA 1.886 59.852 58.000 -0.058 0.000 1.212 10 F CB -0.133 38.862 39.000 -0.008 0.000 0.975 10 F HN 0.006 nan 8.300 nan 0.000 0.476 11 Q N 0.313 120.150 119.800 0.063 0.000 2.045 11 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 11 Q C 2.231 178.157 176.000 -0.123 0.000 0.991 11 Q CA 2.279 58.077 55.803 -0.009 0.000 0.851 11 Q CB -0.844 27.945 28.738 0.085 0.000 0.911 11 Q HN 0.619 nan 8.270 nan 0.000 0.418 12 Q N -0.031 119.717 119.800 -0.088 0.000 2.061 12 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 12 Q C 2.103 178.007 176.000 -0.161 0.000 0.984 12 Q CA 1.637 57.385 55.803 -0.091 0.000 0.846 12 Q CB -0.324 28.381 28.738 -0.055 0.000 0.902 12 Q HN 0.426 nan 8.270 nan 0.000 0.421 13 A N 1.635 124.310 122.820 -0.241 0.000 1.892 13 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 13 A C 2.085 179.445 177.584 -0.374 0.000 1.188 13 A CA 1.783 53.637 52.037 -0.305 0.000 0.631 13 A CB -1.046 17.724 19.000 -0.383 0.000 0.822 13 A HN 0.595 nan 8.150 nan 0.000 0.447 14 I N -3.510 116.724 120.570 -0.560 0.000 3.444 14 I HA -0.052 4.118 4.170 -0.000 0.000 0.287 14 I C 1.056 177.057 176.117 -0.194 0.000 1.302 14 I CA 0.927 61.940 61.300 -0.479 0.000 1.368 14 I CB -0.278 37.258 38.000 -0.773 0.000 1.048 14 I HN 0.310 nan 8.210 nan 0.000 0.487 15 Q N 2.062 121.770 119.800 -0.153 0.000 2.189 15 Q HA 0.325 4.665 4.340 -0.000 0.000 0.221 15 Q C 0.995 176.960 176.000 -0.057 0.000 0.848 15 Q CA -0.151 55.611 55.803 -0.068 0.000 1.007 15 Q CB 1.079 29.790 28.738 -0.046 0.000 1.116 15 Q HN 0.658 nan 8.270 nan 0.000 0.481 16 G N 0.594 109.349 108.800 -0.075 0.000 2.494 16 G HA2 0.007 3.967 3.960 -0.000 0.000 0.270 16 G HA3 0.007 3.967 3.960 -0.000 0.000 0.270 16 G C -0.174 174.708 174.900 -0.030 0.000 1.423 16 G CA -0.211 44.856 45.100 -0.055 0.000 1.055 16 G HN 0.030 nan 8.290 nan 0.000 0.536 17 D N -0.465 119.921 120.400 -0.024 0.000 2.085 17 D HA 0.063 4.703 4.640 -0.000 0.000 0.199 17 D C 0.887 177.184 176.300 -0.004 0.000 0.981 17 D CA 0.978 54.971 54.000 -0.012 0.000 0.834 17 D CB 0.110 40.903 40.800 -0.011 0.000 0.992 17 D HN 0.240 nan 8.370 nan 0.000 0.457 18 K N 0.590 120.986 120.400 -0.005 0.000 2.118 18 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 18 K C -2.481 174.127 176.600 0.014 0.000 1.000 18 K CA -1.756 54.535 56.287 0.007 0.000 0.929 18 K CB 0.867 33.371 32.500 0.008 0.000 1.021 18 K HN -0.112 nan 8.250 nan 0.000 0.463 19 P HA 0.005 nan 4.420 nan 0.000 0.269 19 P C -1.071 176.261 177.300 0.054 0.000 1.215 19 P CA -0.220 62.912 63.100 0.054 0.000 0.780 19 P CB 0.568 32.304 31.700 0.060 0.000 0.898 20 V N 3.652 123.613 119.914 0.078 0.000 2.448 20 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 20 V C -0.186 175.991 176.094 0.137 0.000 1.025 20 V CA -0.648 61.685 62.300 0.055 0.000 0.859 20 V CB 1.553 33.339 31.823 -0.061 0.000 0.988 20 V HN 0.335 nan 8.190 nan 0.000 0.431 21 L N 7.065 128.348 121.223 0.099 0.000 2.259 21 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 21 L C -0.354 176.562 176.870 0.077 0.000 1.051 21 L CA 0.285 55.182 54.840 0.094 0.000 0.824 21 L CB 1.178 43.269 42.059 0.052 0.000 1.206 21 L HN 0.460 nan 8.230 nan 0.000 0.429 22 V N 4.324 124.319 119.914 0.135 0.000 2.370 22 V HA 0.287 4.407 4.120 -0.000 0.000 0.279 22 V C -0.377 175.696 176.094 -0.036 0.000 1.029 22 V CA -0.627 61.679 62.300 0.010 0.000 0.870 22 V CB 1.492 33.311 31.823 -0.006 0.000 0.984 22 V HN 0.705 nan 8.190 nan 0.000 0.451 23 D N 4.306 124.662 120.400 -0.075 0.000 2.396 23 D HA 0.350 4.989 4.640 -0.000 0.000 0.225 23 D C -0.742 175.572 176.300 0.023 0.000 1.121 23 D CA -0.224 53.792 54.000 0.027 0.000 0.853 23 D CB 0.417 41.230 40.800 0.021 0.000 1.043 23 D HN 0.263 nan 8.370 nan 0.000 0.500 24 F N 5.188 125.227 119.950 0.148 0.000 2.421 24 F HA 0.372 4.899 4.527 -0.000 0.000 0.358 24 F C 0.263 176.134 175.800 0.118 0.000 1.115 24 F CA -0.604 57.457 58.000 0.102 0.000 1.160 24 F CB 0.469 39.487 39.000 0.031 0.000 1.123 24 F HN 0.311 nan 8.300 nan 0.000 0.508 25 W N 2.208 123.510 121.300 0.004 0.000 3.017 25 W HA 0.922 5.581 4.660 -0.000 0.000 0.341 25 W C -1.784 174.609 176.519 -0.209 0.000 1.180 25 W CA -1.961 55.314 57.345 -0.116 0.000 1.097 25 W CB 1.293 30.688 29.460 -0.109 0.000 1.468 25 W HN 0.630 nan 8.180 nan 0.000 0.584 26 A N -0.172 122.453 122.820 -0.324 0.000 2.572 26 A HA 0.651 4.971 4.320 -0.000 0.000 0.295 26 A C 0.409 177.797 177.584 -0.326 0.000 1.072 26 A CA -0.124 51.480 52.037 -0.721 0.000 0.691 26 A CB 1.221 19.442 19.000 -1.300 0.000 1.291 26 A HN 1.320 nan 8.150 nan 0.000 0.404 27 A N 0.726 123.418 122.820 -0.212 0.000 2.024 27 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 27 A C 1.501 179.172 177.584 0.144 0.000 1.164 27 A CA 1.821 53.933 52.037 0.125 0.000 0.643 27 A CB -0.698 18.387 19.000 0.141 0.000 0.806 27 A HN 1.346 nan 8.150 nan 0.000 0.451 28 W N -1.708 119.648 121.300 0.094 0.000 3.256 28 W HA 0.250 4.910 4.660 -0.000 0.000 0.269 28 W C 0.604 177.174 176.519 0.086 0.000 1.310 28 W CA -0.621 56.768 57.345 0.073 0.000 1.673 28 W CB -1.724 27.760 29.460 0.040 0.000 1.115 28 W HN 0.259 nan 8.180 nan 0.000 0.686 29 C N 3.714 122.955 119.300 -0.099 0.000 2.563 29 C HA 0.297 4.757 4.460 -0.000 0.000 0.411 29 C C 2.188 177.230 174.990 0.087 0.000 1.386 29 C CA 1.399 60.369 59.018 -0.081 0.000 1.703 29 C CB 0.378 28.031 27.740 -0.146 0.000 2.596 29 C HN 0.544 nan 8.230 nan 0.000 0.605 30 G N 5.292 114.161 108.800 0.116 0.000 2.456 30 G HA2 0.022 3.982 3.960 -0.000 0.000 0.213 30 G HA3 0.022 3.982 3.960 -0.000 0.000 0.213 30 G C -0.402 174.520 174.900 0.038 0.000 1.215 30 G CA 0.887 46.041 45.100 0.090 0.000 0.805 30 G HN 0.795 nan 8.290 nan 0.000 0.537 31 P HA 0.196 nan 4.420 nan 0.000 0.255 31 P C 1.233 178.566 177.300 0.055 0.000 1.248 31 P CA -0.005 63.101 63.100 0.010 0.000 0.807 31 P CB 0.016 31.747 31.700 0.051 0.000 1.150 32 C N 0.687 120.012 119.300 0.041 0.000 2.432 32 C HA -0.059 4.400 4.460 -0.000 0.000 0.277 32 C C 2.815 177.787 174.990 -0.029 0.000 1.249 32 C CA 0.774 59.802 59.018 0.016 0.000 1.725 32 C CB -1.251 26.498 27.740 0.016 0.000 2.028 32 C HN 0.322 nan 8.230 nan 0.000 0.477 33 R N 0.286 120.766 120.500 -0.034 0.000 2.081 33 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 33 R C 2.188 178.472 176.300 -0.027 0.000 1.131 33 R CA 1.412 57.481 56.100 -0.051 0.000 0.960 33 R CB -0.411 29.869 30.300 -0.034 0.000 0.856 33 R HN 0.533 nan 8.270 nan 0.000 0.436 34 M N -0.118 119.473 119.600 -0.015 0.000 2.557 34 M HA -0.044 4.436 4.480 -0.000 0.000 0.259 34 M C 1.871 178.242 176.300 0.118 0.000 1.086 34 M CA 1.202 56.497 55.300 -0.010 0.000 1.096 34 M CB 0.236 32.752 32.600 -0.141 0.000 1.424 34 M HN 0.184 nan 8.290 nan 0.000 0.488 35 M N -1.480 118.193 119.600 0.122 0.000 2.514 35 M HA 0.149 4.629 4.480 -0.000 0.000 0.258 35 M C 1.888 178.206 176.300 0.031 0.000 1.159 35 M CA 0.554 55.940 55.300 0.143 0.000 1.116 35 M CB 0.117 32.797 32.600 0.133 0.000 1.333 35 M HN 0.299 nan 8.290 nan 0.000 0.487 36 A N 2.183 124.990 122.820 -0.022 0.000 1.869 36 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 36 A C -0.428 177.140 177.584 -0.027 0.000 1.203 36 A CA 2.042 54.039 52.037 -0.067 0.000 0.638 36 A CB -2.237 16.699 19.000 -0.107 0.000 0.831 36 A HN 0.409 nan 8.150 nan 0.000 0.450 37 P HA -0.102 nan 4.420 nan 0.000 0.216 37 P C 1.635 178.957 177.300 0.037 0.000 1.150 37 P CA 1.684 64.793 63.100 0.014 0.000 0.837 37 P CB -0.344 31.368 31.700 0.021 0.000 0.786 38 V N 0.543 120.485 119.914 0.047 0.000 2.287 38 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 38 V C 2.849 178.984 176.094 0.070 0.000 1.053 38 V CA 1.699 64.030 62.300 0.052 0.000 1.027 38 V CB -1.354 30.478 31.823 0.016 0.000 0.646 38 V HN 0.015 nan 8.190 nan 0.000 0.447 39 L N -0.566 120.676 121.223 0.033 0.000 2.093 39 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 39 L C 2.768 179.700 176.870 0.104 0.000 1.085 39 L CA 1.207 56.080 54.840 0.054 0.000 0.755 39 L CB -0.597 41.454 42.059 -0.012 0.000 0.904 39 L HN 0.324 nan 8.230 nan 0.000 0.435 40 E N 0.387 120.620 120.200 0.056 0.000 2.051 40 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 40 E C 2.046 178.689 176.600 0.072 0.000 0.991 40 E CA 1.282 57.710 56.400 0.046 0.000 0.799 40 E CB -0.151 29.558 29.700 0.015 0.000 0.748 40 E HN 0.568 nan 8.360 nan 0.000 0.449 41 E N -0.039 120.212 120.200 0.085 0.000 2.077 41 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 41 E C 2.046 178.726 176.600 0.135 0.000 0.989 41 E CA 0.613 57.064 56.400 0.085 0.000 0.800 41 E CB -0.334 29.415 29.700 0.083 0.000 0.746 41 E HN 0.162 nan 8.360 nan 0.000 0.452 42 F N 1.930 121.917 119.950 0.063 0.000 2.102 42 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 42 F C 2.389 178.311 175.800 0.204 0.000 1.105 42 F CA 1.505 59.580 58.000 0.125 0.000 1.239 42 F CB -0.307 38.681 39.000 -0.019 0.000 0.991 42 F HN -0.055 nan 8.300 nan 0.000 0.474 43 A N -0.195 122.744 122.820 0.199 0.000 1.902 43 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 43 A C 2.194 179.785 177.584 0.013 0.000 1.181 43 A CA 1.861 53.957 52.037 0.099 0.000 0.623 43 A CB -1.088 17.968 19.000 0.093 0.000 0.818 43 A HN 0.584 nan 8.150 nan 0.000 0.443 44 E N -0.153 120.051 120.200 0.006 0.000 2.110 44 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 44 E C 1.829 178.367 176.600 -0.102 0.000 0.988 44 E CA 1.121 57.500 56.400 -0.035 0.000 0.804 44 E CB -0.245 29.442 29.700 -0.021 0.000 0.745 44 E HN 0.531 nan 8.360 nan 0.000 0.458 45 A N -0.456 122.269 122.820 -0.157 0.000 2.208 45 A HA -0.009 4.311 4.320 -0.000 0.000 0.209 45 A C 0.451 177.588 177.584 -0.745 0.000 1.161 45 A CA 0.627 52.429 52.037 -0.393 0.000 0.782 45 A CB -0.227 18.517 19.000 -0.427 0.000 0.816 45 A HN 0.342 nan 8.150 nan 0.000 0.477 46 H N -2.067 116.801 119.070 -0.336 0.000 2.665 46 H HA 0.485 5.041 4.556 -0.000 0.000 0.248 46 H C 1.600 176.826 175.328 -0.170 0.000 1.175 46 H CA 0.015 55.877 56.048 -0.309 0.000 0.952 46 H CB 0.095 29.531 29.762 -0.543 0.000 1.883 46 H HN 0.327 nan 8.280 nan 0.000 0.623 47 A N 0.940 123.721 122.820 -0.065 0.000 1.958 47 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 47 A C 1.624 179.195 177.584 -0.022 0.000 1.178 47 A CA 2.371 54.388 52.037 -0.033 0.000 0.642 47 A CB -0.326 18.648 19.000 -0.043 0.000 0.816 47 A HN 0.554 nan 8.150 nan 0.000 0.453 48 D N -0.310 120.069 120.400 -0.035 0.000 2.347 48 D HA -0.082 4.558 4.640 -0.000 0.000 0.215 48 D C 1.460 177.757 176.300 -0.005 0.000 0.976 48 D CA 1.241 55.228 54.000 -0.023 0.000 0.884 48 D CB -0.147 40.633 40.800 -0.033 0.000 0.915 48 D HN 0.748 nan 8.370 nan 0.000 0.526 49 K N 0.256 120.663 120.400 0.011 0.000 2.380 49 K HA 0.262 4.582 4.320 -0.000 0.000 0.198 49 K C 0.236 176.864 176.600 0.047 0.000 1.070 49 K CA -0.022 56.284 56.287 0.030 0.000 1.040 49 K CB 0.998 33.525 32.500 0.044 0.000 0.903 49 K HN 0.212 nan 8.250 nan 0.000 0.549 50 V N -1.889 118.055 119.914 0.051 0.000 3.178 50 V HA 0.508 4.628 4.120 -0.000 0.000 0.302 50 V C -1.495 174.631 176.094 0.053 0.000 1.262 50 V CA -0.751 61.588 62.300 0.066 0.000 1.030 50 V CB 1.913 33.807 31.823 0.118 0.000 1.074 50 V HN 0.052 nan 8.190 nan 0.000 0.438 51 T N 2.224 116.806 114.554 0.047 0.000 2.786 51 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 51 T C -0.381 174.345 174.700 0.042 0.000 0.992 51 T CA -0.408 61.709 62.100 0.028 0.000 0.954 51 T CB 1.377 70.243 68.868 -0.003 0.000 0.934 51 T HN 0.800 nan 8.240 nan 0.000 0.440 52 V N 2.916 122.862 119.914 0.053 0.000 2.465 52 V HA 0.807 4.927 4.120 -0.000 0.000 0.279 52 V C 0.316 176.418 176.094 0.014 0.000 1.045 52 V CA -0.490 61.843 62.300 0.055 0.000 0.938 52 V CB 0.870 32.750 31.823 0.094 0.000 0.986 52 V HN 1.109 nan 8.190 nan 0.000 0.467 53 A N 5.392 128.210 122.820 -0.003 0.000 2.527 53 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 53 A C -0.813 176.757 177.584 -0.023 0.000 1.117 53 A CA -0.915 51.110 52.037 -0.019 0.000 0.723 53 A CB 1.911 20.887 19.000 -0.041 0.000 1.313 53 A HN 0.702 nan 8.150 nan 0.000 0.411 54 K N 0.038 120.440 120.400 0.004 0.000 2.371 54 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 54 K C -1.872 174.794 176.600 0.110 0.000 0.934 54 K CA -0.503 55.824 56.287 0.066 0.000 0.798 54 K CB 2.626 35.166 32.500 0.068 0.000 1.204 54 K HN 0.547 nan 8.250 nan 0.000 0.427 55 L N 2.575 123.842 121.223 0.072 0.000 2.404 55 L HA 0.352 4.691 4.340 -0.000 0.000 0.272 55 L C -1.099 175.680 176.870 -0.152 0.000 0.980 55 L CA -0.692 54.113 54.840 -0.058 0.000 0.836 55 L CB 1.403 43.268 42.059 -0.323 0.000 1.238 55 L HN 0.523 nan 8.230 nan 0.000 0.408 56 N N 3.634 122.159 118.700 -0.292 0.000 2.402 56 N HA 0.059 4.798 4.740 -0.000 0.000 0.252 56 N C 1.057 176.285 175.510 -0.469 0.000 1.118 56 N CA 0.010 52.532 53.050 -0.879 0.000 0.945 56 N CB 1.537 39.564 38.487 -0.767 0.000 1.147 56 N HN 0.585 nan 8.380 nan 0.000 0.495 57 V N 0.958 120.631 119.914 -0.402 0.000 2.594 57 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 57 V C 1.236 177.245 176.094 -0.143 0.000 1.069 57 V CA 1.533 63.740 62.300 -0.156 0.000 1.082 57 V CB -0.340 31.446 31.823 -0.062 0.000 0.680 57 V HN 0.408 nan 8.190 nan 0.000 0.469 58 D N 1.279 121.539 120.400 -0.232 0.000 2.149 58 D HA -0.156 4.483 4.640 -0.000 0.000 0.198 58 D C 2.018 178.264 176.300 -0.090 0.000 0.990 58 D CA 2.097 56.026 54.000 -0.118 0.000 0.839 58 D CB -0.111 40.602 40.800 -0.146 0.000 0.948 58 D HN 0.772 nan 8.370 nan 0.000 0.460 59 E N -0.457 119.667 120.200 -0.127 0.000 2.498 59 E HA 0.143 4.493 4.350 -0.000 0.000 0.203 59 E C -0.040 176.529 176.600 -0.051 0.000 1.013 59 E CA -0.100 56.256 56.400 -0.073 0.000 0.927 59 E CB 0.519 30.178 29.700 -0.068 0.000 1.012 59 E HN 0.105 nan 8.360 nan 0.000 0.482 60 N N 1.839 120.505 118.700 -0.058 0.000 2.752 60 N HA 0.090 4.829 4.740 -0.000 0.000 0.260 60 N C -2.201 173.295 175.510 -0.022 0.000 1.562 60 N CA -0.896 52.133 53.050 -0.033 0.000 0.788 60 N CB 1.471 39.937 38.487 -0.037 0.000 1.192 60 N HN 0.040 nan 8.380 nan 0.000 0.503 61 P HA -0.128 nan 4.420 nan 0.000 0.217 61 P C 0.928 178.215 177.300 -0.022 0.000 1.150 61 P CA 1.219 64.310 63.100 -0.014 0.000 0.832 61 P CB 0.723 32.416 31.700 -0.012 0.000 0.787 62 E N -0.156 120.030 120.200 -0.023 0.000 2.038 62 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 62 E C 2.123 178.692 176.600 -0.052 0.000 1.000 62 E CA 1.958 58.338 56.400 -0.033 0.000 0.803 62 E CB -0.820 28.869 29.700 -0.018 0.000 0.750 62 E HN 0.267 nan 8.360 nan 0.000 0.448 63 T N 0.550 115.073 114.554 -0.051 0.000 2.777 63 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 63 T C 2.044 176.767 174.700 0.038 0.000 1.040 63 T CA 1.617 63.676 62.100 -0.069 0.000 1.141 63 T CB -0.420 68.252 68.868 -0.327 0.000 0.868 63 T HN 0.182 nan 8.240 nan 0.000 0.444 64 T N 1.594 116.165 114.554 0.029 0.000 2.720 64 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 64 T C 2.310 176.974 174.700 -0.060 0.000 1.037 64 T CA 1.526 63.624 62.100 -0.004 0.000 1.144 64 T CB -0.499 68.380 68.868 0.018 0.000 0.864 64 T HN 0.389 nan 8.240 nan 0.000 0.444 65 S N 0.612 116.277 115.700 -0.058 0.000 2.348 65 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 65 S C 2.247 176.769 174.600 -0.130 0.000 1.033 65 S CA 1.718 59.872 58.200 -0.077 0.000 1.010 65 S CB -0.493 62.668 63.200 -0.065 0.000 0.891 65 S HN 0.558 nan 8.310 nan 0.000 0.442 66 Q N -0.903 118.778 119.800 -0.200 0.000 2.133 66 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 66 Q C 0.927 176.604 176.000 -0.540 0.000 0.991 66 Q CA 1.823 57.390 55.803 -0.394 0.000 0.867 66 Q CB -0.224 28.185 28.738 -0.548 0.000 0.911 66 Q HN 0.667 nan 8.270 nan 0.000 0.417 67 F N -0.356 119.555 119.950 -0.064 0.000 2.693 67 F HA 0.280 4.806 4.527 -0.000 0.000 0.303 67 F C 1.274 176.990 175.800 -0.140 0.000 1.143 67 F CA 0.508 58.459 58.000 -0.082 0.000 1.389 67 F CB 0.231 39.182 39.000 -0.081 0.000 1.060 67 F HN 0.192 nan 8.300 nan 0.000 0.535 68 G N 1.596 110.364 108.800 -0.054 0.000 2.356 68 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.296 68 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.296 68 G C 0.224 175.082 174.900 -0.069 0.000 1.022 68 G CA -0.120 44.947 45.100 -0.054 0.000 0.961 68 G HN 0.373 nan 8.290 nan 0.000 0.510 69 I N 0.010 120.509 120.570 -0.119 0.000 2.556 69 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 69 I C 1.693 177.774 176.117 -0.059 0.000 1.114 69 I CA 0.534 61.742 61.300 -0.154 0.000 1.418 69 I CB 1.025 38.852 38.000 -0.287 0.000 1.394 69 I HN 0.441 nan 8.210 nan 0.000 0.552 70 M N 1.313 120.899 119.600 -0.024 0.000 2.180 70 M HA 0.326 4.805 4.480 -0.000 0.000 0.266 70 M C 0.169 176.515 176.300 0.077 0.000 1.200 70 M CA -0.011 55.305 55.300 0.028 0.000 1.101 70 M CB 0.437 33.047 32.600 0.017 0.000 1.769 70 M HN 0.312 nan 8.290 nan 0.000 0.609 71 S N 2.314 118.047 115.700 0.056 0.000 2.541 71 S HA 0.692 5.162 4.470 -0.000 0.000 0.283 71 S C -0.353 174.297 174.600 0.083 0.000 1.196 71 S CA -0.510 57.744 58.200 0.090 0.000 1.062 71 S CB 1.601 64.838 63.200 0.062 0.000 1.009 71 S HN 0.243 nan 8.310 nan 0.000 0.502 72 I N 4.619 125.250 120.570 0.101 0.000 2.447 72 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 72 I C -2.231 173.897 176.117 0.018 0.000 1.023 72 I CA -2.414 58.880 61.300 -0.011 0.000 1.083 72 I CB 1.598 39.408 38.000 -0.316 0.000 1.245 72 I HN 0.406 nan 8.210 nan 0.000 0.434 73 P HA 0.408 nan 4.420 nan 0.000 0.278 73 P C -0.680 176.675 177.300 0.091 0.000 1.258 73 P CA -0.210 62.936 63.100 0.077 0.000 0.811 73 P CB 1.633 33.390 31.700 0.096 0.000 1.063 74 T N 1.442 116.083 114.554 0.145 0.000 2.879 74 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 74 T C -0.292 174.558 174.700 0.250 0.000 0.993 74 T CA -0.387 61.793 62.100 0.134 0.000 0.975 74 T CB 0.576 69.476 68.868 0.053 0.000 0.981 74 T HN 0.205 nan 8.240 nan 0.000 0.439 75 L N 4.208 125.516 121.223 0.142 0.000 2.307 75 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 75 L C -0.618 176.318 176.870 0.110 0.000 1.023 75 L CA -0.822 54.097 54.840 0.132 0.000 0.810 75 L CB 1.384 43.443 42.059 -0.000 0.000 1.231 75 L HN 0.503 nan 8.230 nan 0.000 0.423 76 I N 4.248 124.927 120.570 0.182 0.000 2.447 76 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 76 I C -0.852 175.248 176.117 -0.028 0.000 1.023 76 I CA -0.727 60.582 61.300 0.015 0.000 1.083 76 I CB 2.415 40.410 38.000 -0.009 0.000 1.245 76 I HN 0.346 nan 8.210 nan 0.000 0.434 77 L N 7.257 128.398 121.223 -0.137 0.000 2.265 77 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 77 L C -1.216 175.536 176.870 -0.196 0.000 1.058 77 L CA 0.371 55.174 54.840 -0.062 0.000 0.809 77 L CB 0.363 42.392 42.059 -0.050 0.000 1.179 77 L HN 0.231 nan 8.230 nan 0.000 0.429 78 F N 5.159 125.092 119.950 -0.029 0.000 2.420 78 F HA 0.607 5.134 4.527 -0.000 0.000 0.342 78 F C 0.200 175.983 175.800 -0.027 0.000 1.113 78 F CA -0.382 57.594 58.000 -0.040 0.000 1.059 78 F CB 1.358 40.307 39.000 -0.086 0.000 1.128 78 F HN 0.387 nan 8.300 nan 0.000 0.475 79 K N 1.241 121.716 120.400 0.125 0.000 2.561 79 K HA 0.488 4.807 4.320 -0.000 0.000 0.254 79 K C 0.143 176.789 176.600 0.078 0.000 0.942 79 K CA -0.133 56.202 56.287 0.080 0.000 0.818 79 K CB 1.810 34.334 32.500 0.040 0.000 1.306 79 K HN 0.774 nan 8.250 nan 0.000 0.435 80 G N 2.213 111.055 108.800 0.071 0.000 2.147 80 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 80 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 80 G C 0.753 175.712 174.900 0.098 0.000 1.005 80 G CA 0.534 45.674 45.100 0.067 0.000 0.713 80 G HN 1.619 nan 8.290 nan 0.000 0.515 81 G N -1.753 107.125 108.800 0.130 0.000 2.168 81 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.263 81 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.263 81 G C 0.043 175.125 174.900 0.304 0.000 0.977 81 G CA 1.558 46.762 45.100 0.172 0.000 0.659 81 G HN 1.314 nan 8.290 nan 0.000 0.533 82 E N -0.552 119.811 120.200 0.271 0.000 2.393 82 E HA 0.568 4.918 4.350 -0.000 0.000 0.273 82 E C -2.801 173.781 176.600 -0.030 0.000 0.918 82 E CA -2.003 54.538 56.400 0.236 0.000 0.773 82 E CB 1.867 31.661 29.700 0.156 0.000 1.275 82 E HN 0.007 nan 8.360 nan 0.000 0.451 83 P HA -0.054 nan 4.420 nan 0.000 0.267 83 P C 0.300 177.467 177.300 -0.222 0.000 1.209 83 P CA 0.120 62.910 63.100 -0.517 0.000 0.763 83 P CB 0.542 32.009 31.700 -0.389 0.000 0.816 84 V N 0.814 120.604 119.914 -0.206 0.000 3.635 84 V HA 0.381 4.501 4.120 -0.000 0.000 0.266 84 V C 0.459 176.496 176.094 -0.095 0.000 1.316 84 V CA 0.644 62.883 62.300 -0.101 0.000 1.060 84 V CB -0.491 31.297 31.823 -0.058 0.000 0.820 84 V HN 0.386 nan 8.190 nan 0.000 0.447 85 K N 0.217 120.538 120.400 -0.132 0.000 2.578 85 K HA 0.501 4.821 4.320 -0.000 0.000 0.269 85 K C -1.694 174.836 176.600 -0.118 0.000 0.941 85 K CA -0.434 55.793 56.287 -0.100 0.000 0.847 85 K CB 2.332 34.787 32.500 -0.075 0.000 1.397 85 K HN 0.318 nan 8.250 nan 0.000 0.422 86 Q N 4.172 123.920 119.800 -0.087 0.000 2.331 86 Q HA 0.540 4.879 4.340 -0.000 0.000 0.272 86 Q C -1.776 174.192 176.000 -0.053 0.000 1.062 86 Q CA -0.824 54.936 55.803 -0.072 0.000 0.806 86 Q CB 1.581 30.276 28.738 -0.072 0.000 1.312 86 Q HN 0.586 nan 8.270 nan 0.000 0.431 87 L N 4.950 126.147 121.223 -0.042 0.000 2.386 87 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 87 L C -0.492 176.368 176.870 -0.017 0.000 0.993 87 L CA -0.996 53.818 54.840 -0.043 0.000 0.819 87 L CB 1.914 43.928 42.059 -0.076 0.000 1.294 87 L HN 0.678 nan 8.230 nan 0.000 0.414 88 I N -0.560 120.004 120.570 -0.009 0.000 2.740 88 I HA 1.026 5.196 4.170 -0.000 0.000 0.303 88 I C 0.456 176.588 176.117 0.025 0.000 1.044 88 I CA -0.381 60.929 61.300 0.016 0.000 1.064 88 I CB 1.975 39.987 38.000 0.020 0.000 1.249 88 I HN 0.700 nan 8.210 nan 0.000 0.433 89 G N 2.294 111.125 108.800 0.052 0.000 2.782 89 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 89 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 89 G C -0.944 174.014 174.900 0.097 0.000 1.372 89 G CA -0.113 45.037 45.100 0.083 0.000 0.862 89 G HN 1.254 nan 8.290 nan 0.000 0.547 90 Y N 1.551 121.854 120.300 0.004 0.000 2.632 90 Y HA 0.447 4.997 4.550 -0.000 0.000 0.329 90 Y C 0.506 176.395 175.900 -0.019 0.000 1.174 90 Y CA 0.408 58.504 58.100 -0.007 0.000 1.469 90 Y CB 0.663 39.123 38.460 -0.001 0.000 1.242 90 Y HN 0.455 nan 8.280 nan 0.000 0.540 91 Q N 9.168 128.598 119.800 -0.616 0.000 2.401 91 Q HA 0.318 4.658 4.340 -0.000 0.000 0.260 91 Q C -2.586 172.947 176.000 -0.779 0.000 1.034 91 Q CA -2.039 53.424 55.803 -0.566 0.000 0.737 91 Q CB 1.546 30.092 28.738 -0.320 0.000 1.227 91 Q HN 0.560 nan 8.270 nan 0.000 0.488 92 P HA 0.046 nan 4.420 nan 0.000 0.274 92 P C 0.722 177.890 177.300 -0.220 0.000 1.246 92 P CA -0.286 62.525 63.100 -0.482 0.000 0.795 92 P CB 1.608 33.172 31.700 -0.227 0.000 1.006 93 K N 1.267 121.612 120.400 -0.090 0.000 2.049 93 K HA -0.284 4.036 4.320 -0.000 0.000 0.219 93 K C 1.779 178.386 176.600 0.011 0.000 1.056 93 K CA 2.440 58.726 56.287 -0.000 0.000 0.946 93 K CB -0.356 32.177 32.500 0.054 0.000 0.723 93 K HN 0.332 nan 8.250 nan 0.000 0.453 94 E N 0.034 120.237 120.200 0.004 0.000 2.110 94 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 94 E C 2.260 178.851 176.600 -0.016 0.000 0.988 94 E CA 1.473 57.881 56.400 0.013 0.000 0.804 94 E CB 0.113 29.822 29.700 0.014 0.000 0.745 94 E HN 0.388 nan 8.360 nan 0.000 0.458 95 Q N -0.274 119.488 119.800 -0.063 0.000 2.119 95 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 95 Q C 2.236 178.166 176.000 -0.117 0.000 0.972 95 Q CA 0.755 56.506 55.803 -0.086 0.000 0.847 95 Q CB -0.156 28.510 28.738 -0.120 0.000 0.903 95 Q HN 0.240 nan 8.270 nan 0.000 0.433 96 L N 1.509 122.629 121.223 -0.172 0.000 2.017 96 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 96 L C 2.359 179.124 176.870 -0.175 0.000 1.073 96 L CA 2.083 56.751 54.840 -0.287 0.000 0.745 96 L CB -0.566 41.218 42.059 -0.458 0.000 0.894 96 L HN 0.153 nan 8.230 nan 0.000 0.432 97 E N -0.322 119.883 120.200 0.008 0.000 2.058 97 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 97 E C 2.087 178.727 176.600 0.067 0.000 0.997 97 E CA 1.769 58.258 56.400 0.148 0.000 0.801 97 E CB -0.422 29.384 29.700 0.177 0.000 0.746 97 E HN 0.489 nan 8.360 nan 0.000 0.450 98 A N 0.302 123.135 122.820 0.021 0.000 1.902 98 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 98 A C 2.180 179.760 177.584 -0.008 0.000 1.181 98 A CA 1.646 53.688 52.037 0.009 0.000 0.623 98 A CB -0.538 18.460 19.000 -0.003 0.000 0.818 98 A HN 0.280 nan 8.150 nan 0.000 0.443 99 Q N -0.557 119.220 119.800 -0.038 0.000 2.172 99 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 99 Q C 1.844 177.816 176.000 -0.047 0.000 0.964 99 Q CA 1.014 56.785 55.803 -0.053 0.000 0.855 99 Q CB -0.186 28.499 28.738 -0.089 0.000 0.918 99 Q HN 0.719 nan 8.270 nan 0.000 0.444 100 L N -0.468 120.729 121.223 -0.043 0.000 2.585 100 L HA 0.197 4.537 4.340 -0.000 0.000 0.226 100 L C 2.125 179.020 176.870 0.043 0.000 1.113 100 L CA 0.216 55.049 54.840 -0.012 0.000 0.876 100 L CB -0.315 41.725 42.059 -0.031 0.000 1.072 100 L HN -0.004 nan 8.230 nan 0.000 0.468 101 A N 1.603 124.453 122.820 0.051 0.000 1.948 101 A HA -0.288 4.031 4.320 -0.000 0.000 0.220 101 A C 1.800 179.410 177.584 0.044 0.000 1.177 101 A CA 2.415 54.490 52.037 0.063 0.000 0.636 101 A CB -0.593 18.439 19.000 0.053 0.000 0.815 101 A HN 0.644 nan 8.150 nan 0.000 0.449 102 D N -1.127 119.289 120.400 0.026 0.000 2.349 102 D HA 0.044 4.684 4.640 -0.000 0.000 0.215 102 D C 0.972 177.281 176.300 0.015 0.000 1.016 102 D CA 0.904 54.914 54.000 0.018 0.000 0.870 102 D CB -0.052 40.753 40.800 0.008 0.000 0.917 102 D HN 0.401 nan 8.370 nan 0.000 0.524 103 V N -2.087 117.838 119.914 0.017 0.000 3.528 103 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 103 V C 1.051 177.162 176.094 0.028 0.000 1.404 103 V CA -0.262 62.046 62.300 0.014 0.000 1.065 103 V CB -0.371 31.451 31.823 -0.002 0.000 0.904 103 V HN 0.176 nan 8.190 nan 0.000 0.435 104 L N 0.477 121.726 121.223 0.043 0.000 3.017 104 L HA 0.509 4.849 4.340 -0.000 0.000 0.255 104 L C 0.396 177.294 176.870 0.046 0.000 1.247 104 L CA 0.369 55.242 54.840 0.055 0.000 1.038 104 L CB 0.404 42.514 42.059 0.086 0.000 1.380 104 L HN 0.405 nan 8.230 nan 0.000 0.548 105 Q N 0.000 119.820 119.800 0.033 0.000 2.315 105 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 105 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 105 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481