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 2az8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 Q N 2.120 121.932 119.800 0.021 0.000 2.314 2 Q HA 0.647 4.987 4.340 -0.000 0.000 0.259 2 Q C -1.117 174.901 176.000 0.030 0.000 0.951 2 Q CA -0.592 55.225 55.803 0.024 0.000 0.909 2 Q CB 0.885 29.642 28.738 0.033 0.000 1.236 2 Q HN 0.451 nan 8.270 nan 0.000 0.444 3 I N 4.125 124.710 120.570 0.025 0.000 2.362 3 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 3 I C 0.518 176.659 176.117 0.039 0.000 0.994 3 I CA -0.687 60.632 61.300 0.032 0.000 1.158 3 I CB 1.788 39.796 38.000 0.013 0.000 1.315 3 I HN 0.707 nan 8.210 nan 0.000 0.451 4 T N 3.459 118.058 114.554 0.075 0.000 2.824 4 T HA 0.491 4.841 4.350 -0.000 0.000 0.277 4 T C 0.437 175.145 174.700 0.013 0.000 0.975 4 T CA -0.593 61.554 62.100 0.079 0.000 0.966 4 T CB 1.266 70.285 68.868 0.252 0.000 1.054 4 T HN 0.479 nan 8.240 nan 0.000 0.533 5 L N -0.515 120.618 121.223 -0.151 0.000 3.066 5 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 5 L C 0.956 177.690 176.870 -0.227 0.000 1.232 5 L CA -0.554 54.175 54.840 -0.185 0.000 1.031 5 L CB -0.180 41.748 42.059 -0.217 0.000 1.379 5 L HN 0.742 nan 8.230 nan 0.000 0.563 6 W N 1.560 122.858 121.300 -0.003 0.000 2.465 6 W HA -0.066 4.594 4.660 -0.000 0.000 0.268 6 W C 1.300 177.816 176.519 -0.005 0.000 1.242 6 W CA 0.314 57.657 57.345 -0.005 0.000 1.248 6 W CB 0.015 29.473 29.460 -0.003 0.000 1.118 6 W HN 0.106 nan 8.180 nan 0.000 0.587 7 K N -0.096 120.410 120.400 0.178 0.000 2.350 7 K HA 0.565 4.885 4.320 -0.000 0.000 0.241 7 K C -0.271 176.357 176.600 0.046 0.000 0.994 7 K CA -1.046 55.302 56.287 0.103 0.000 0.839 7 K CB 1.176 33.737 32.500 0.101 0.000 1.244 7 K HN -0.263 nan 8.250 nan 0.000 0.443 8 R N 1.539 122.056 120.500 0.029 0.000 2.522 8 R HA 0.060 4.400 4.340 -0.000 0.000 0.284 8 R C -1.859 174.448 176.300 0.011 0.000 1.032 8 R CA -1.176 54.930 56.100 0.010 0.000 1.049 8 R CB 0.116 30.420 30.300 0.007 0.000 0.956 8 R HN 0.489 nan 8.270 nan 0.000 0.422 9 P HA 0.026 nan 4.420 nan 0.000 0.237 9 P C -0.780 176.519 177.300 -0.001 0.000 1.788 9 P CA 0.262 63.362 63.100 0.001 0.000 1.061 9 P CB 0.077 31.772 31.700 -0.009 0.000 1.967 10 L N 2.861 124.087 121.223 0.004 0.000 2.292 10 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 10 L C 0.894 177.765 176.870 0.002 0.000 1.065 10 L CA -0.754 54.088 54.840 0.002 0.000 0.806 10 L CB 1.489 43.551 42.059 0.005 0.000 1.175 10 L HN 0.103 nan 8.230 nan 0.000 0.431 11 V N -0.579 119.334 119.914 -0.001 0.000 3.074 11 V HA 0.593 4.713 4.120 -0.000 0.000 0.314 11 V C -0.015 176.080 176.094 0.001 0.000 1.117 11 V CA -0.697 61.602 62.300 -0.001 0.000 1.014 11 V CB 1.834 33.652 31.823 -0.009 0.000 1.057 11 V HN 0.610 nan 8.190 nan 0.000 0.438 12 T N 3.506 118.063 114.554 0.006 0.000 2.780 12 T HA 0.653 5.003 4.350 -0.000 0.000 0.294 12 T C -0.201 174.504 174.700 0.009 0.000 0.949 12 T CA 0.202 62.306 62.100 0.007 0.000 1.074 12 T CB 0.123 68.997 68.868 0.011 0.000 0.910 12 T HN 0.559 nan 8.240 nan 0.000 0.501 13 I N 2.610 123.183 120.570 0.005 0.000 2.785 13 I HA 0.492 4.662 4.170 -0.000 0.000 0.302 13 I C -0.100 176.018 176.117 0.002 0.000 1.069 13 I CA -1.034 60.269 61.300 0.005 0.000 1.045 13 I CB 2.507 40.508 38.000 0.001 0.000 1.236 13 I HN 0.355 nan 8.210 nan 0.000 0.429 14 K N 6.348 126.750 120.400 0.004 0.000 2.450 14 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 14 K C -1.756 174.840 176.600 -0.006 0.000 0.953 14 K CA -0.460 55.827 56.287 -0.001 0.000 0.844 14 K CB 2.072 34.574 32.500 0.003 0.000 1.103 14 K HN 0.613 nan 8.250 nan 0.000 0.429 15 I N 2.484 123.044 120.570 -0.016 0.000 2.607 15 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 15 I C 0.400 176.495 176.117 -0.036 0.000 1.129 15 I CA 0.047 61.331 61.300 -0.026 0.000 1.042 15 I CB 1.812 39.791 38.000 -0.036 0.000 1.242 15 I HN 0.878 nan 8.210 nan 0.000 0.421 16 G N 4.647 113.424 108.800 -0.038 0.000 2.283 16 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.280 16 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.280 16 G C 1.048 175.930 174.900 -0.029 0.000 1.029 16 G CA 0.574 45.649 45.100 -0.042 0.000 0.840 16 G HN 2.077 nan 8.290 nan 0.000 0.505 17 G N -2.113 106.675 108.800 -0.020 0.000 2.184 17 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 17 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 17 G C 0.302 175.193 174.900 -0.015 0.000 0.975 17 G CA 1.219 46.310 45.100 -0.015 0.000 0.642 17 G HN 1.138 nan 8.290 nan 0.000 0.536 18 Q N -0.488 119.300 119.800 -0.020 0.000 2.235 18 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 18 Q C 0.109 176.100 176.000 -0.015 0.000 0.951 18 Q CA -0.671 55.121 55.803 -0.019 0.000 0.890 18 Q CB 1.676 30.398 28.738 -0.026 0.000 1.279 18 Q HN 0.333 nan 8.270 nan 0.000 0.444 19 L N 2.320 123.536 121.223 -0.011 0.000 2.282 19 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 19 L C -0.312 176.553 176.870 -0.009 0.000 1.033 19 L CA -0.365 54.471 54.840 -0.008 0.000 0.807 19 L CB 0.954 43.011 42.059 -0.004 0.000 1.209 19 L HN 0.492 nan 8.230 nan 0.000 0.423 20 K N 1.719 122.114 120.400 -0.008 0.000 2.495 20 K HA 0.491 4.811 4.320 -0.000 0.000 0.268 20 K C -1.364 175.233 176.600 -0.005 0.000 1.008 20 K CA -0.965 55.316 56.287 -0.009 0.000 0.882 20 K CB 2.545 35.037 32.500 -0.014 0.000 1.443 20 K HN 0.308 nan 8.250 nan 0.000 0.447 21 E N 0.649 120.846 120.200 -0.005 0.000 2.166 21 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 21 E C -1.744 174.853 176.600 -0.005 0.000 0.941 21 E CA -0.470 55.928 56.400 -0.003 0.000 0.784 21 E CB 1.652 31.351 29.700 -0.002 0.000 1.115 21 E HN 0.612 nan 8.360 nan 0.000 0.399 22 A N 4.202 127.019 122.820 -0.004 0.000 2.498 22 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 22 A C -1.411 176.170 177.584 -0.005 0.000 1.075 22 A CA -0.758 51.276 52.037 -0.005 0.000 0.714 22 A CB 1.068 20.065 19.000 -0.006 0.000 1.299 22 A HN 0.650 nan 8.150 nan 0.000 0.407 23 L N 1.919 123.139 121.223 -0.006 0.000 2.290 23 L HA 0.326 4.666 4.340 -0.000 0.000 0.284 23 L C -0.637 176.228 176.870 -0.009 0.000 1.078 23 L CA -0.422 54.414 54.840 -0.007 0.000 0.815 23 L CB 0.957 43.012 42.059 -0.007 0.000 1.162 23 L HN 0.601 nan 8.230 nan 0.000 0.435 24 L N 4.121 125.337 121.223 -0.011 0.000 2.325 24 L HA 0.183 4.523 4.340 -0.000 0.000 0.284 24 L C -0.400 176.462 176.870 -0.013 0.000 1.089 24 L CA -0.036 54.796 54.840 -0.014 0.000 0.836 24 L CB 0.549 42.596 42.059 -0.020 0.000 1.184 24 L HN 0.520 nan 8.230 nan 0.000 0.444 25 D N 1.790 122.184 120.400 -0.010 0.000 2.461 25 D HA 0.121 4.761 4.640 -0.000 0.000 0.240 25 D C 1.206 177.503 176.300 -0.006 0.000 1.094 25 D CA -0.429 53.566 54.000 -0.009 0.000 0.868 25 D CB 1.437 42.233 40.800 -0.006 0.000 1.062 25 D HN 0.549 nan 8.370 nan 0.000 0.530 26 T N -0.055 114.494 114.554 -0.007 0.000 3.007 26 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 26 T C 1.667 176.366 174.700 -0.001 0.000 1.107 26 T CA 0.635 62.734 62.100 -0.002 0.000 1.118 26 T CB 0.025 68.893 68.868 -0.000 0.000 0.889 26 T HN 0.331 nan 8.240 nan 0.000 0.506 27 G N 0.504 109.302 108.800 -0.004 0.000 3.141 27 G HA2 0.527 4.487 3.960 -0.000 0.000 0.218 27 G HA3 0.527 4.487 3.960 -0.000 0.000 0.218 27 G C 0.327 175.228 174.900 0.002 0.000 1.170 27 G CA -0.018 45.080 45.100 -0.003 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.351 123.174 122.820 0.004 0.000 2.287 28 A HA 0.543 4.863 4.320 -0.000 0.000 0.317 28 A C 0.620 178.211 177.584 0.011 0.000 1.220 28 A CA -0.528 51.514 52.037 0.008 0.000 0.835 28 A CB 0.970 19.975 19.000 0.008 0.000 1.180 28 A HN 0.046 nan 8.150 nan 0.000 0.500 29 D N 0.989 121.397 120.400 0.014 0.000 2.144 29 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 29 D C -0.001 176.310 176.300 0.018 0.000 0.978 29 D CA 1.490 55.499 54.000 0.015 0.000 0.833 29 D CB 0.288 41.098 40.800 0.017 0.000 0.961 29 D HN 0.618 nan 8.370 nan 0.000 0.470 30 D N -0.459 119.953 120.400 0.021 0.000 2.467 30 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 30 D C -0.324 175.990 176.300 0.023 0.000 1.038 30 D CA -0.337 53.678 54.000 0.025 0.000 1.038 30 D CB 1.453 42.272 40.800 0.031 0.000 1.278 30 D HN -0.279 nan 8.370 nan 0.000 0.564 31 T N 0.501 115.071 114.554 0.027 0.000 2.744 31 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 31 T C -0.485 174.232 174.700 0.028 0.000 0.957 31 T CA -0.482 61.632 62.100 0.024 0.000 1.002 31 T CB 0.885 69.767 68.868 0.024 0.000 0.919 31 T HN 0.133 nan 8.240 nan 0.000 0.468 32 V N 6.662 126.588 119.914 0.020 0.000 2.525 32 V HA 0.622 4.742 4.120 -0.000 0.000 0.299 32 V C -1.224 174.875 176.094 0.008 0.000 1.034 32 V CA -0.811 61.502 62.300 0.020 0.000 0.863 32 V CB 1.011 32.847 31.823 0.022 0.000 0.999 32 V HN 0.775 nan 8.190 nan 0.000 0.423 33 L N 4.957 126.182 121.223 0.004 0.000 2.334 33 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 33 L C 0.459 177.319 176.870 -0.016 0.000 1.020 33 L CA -0.819 54.015 54.840 -0.010 0.000 0.812 33 L CB 1.947 43.993 42.059 -0.021 0.000 1.264 33 L HN 0.619 nan 8.230 nan 0.000 0.439 34 E N 0.603 120.791 120.200 -0.020 0.000 2.442 34 E HA -0.034 4.316 4.350 -0.000 0.000 0.260 34 E C -0.381 176.198 176.600 -0.035 0.000 1.148 34 E CA -0.252 56.134 56.400 -0.024 0.000 0.976 34 E CB 0.414 30.101 29.700 -0.022 0.000 0.967 34 E HN 0.337 nan 8.360 nan 0.000 0.454 35 E N 1.495 121.673 120.200 -0.037 0.000 2.568 35 E HA -0.014 4.336 4.350 -0.000 0.000 0.262 35 E C -0.570 175.997 176.600 -0.055 0.000 0.961 35 E CA 0.935 57.306 56.400 -0.049 0.000 0.945 35 E CB 0.120 29.794 29.700 -0.043 0.000 0.924 35 E HN 0.450 nan 8.360 nan 0.000 0.467 36 M N 2.081 121.636 119.600 -0.074 0.000 2.853 36 M HA 0.392 4.872 4.480 -0.000 0.000 0.273 36 M C -1.444 174.787 176.300 -0.115 0.000 1.128 36 M CA -0.981 54.269 55.300 -0.083 0.000 0.814 36 M CB 1.269 33.817 32.600 -0.087 0.000 1.667 36 M HN 0.184 nan 8.290 nan 0.000 0.519 37 N N 1.673 120.309 118.700 -0.106 0.000 2.472 37 N HA 0.723 5.463 4.740 -0.000 0.000 0.277 37 N C -1.781 173.612 175.510 -0.196 0.000 1.081 37 N CA -0.054 52.927 53.050 -0.116 0.000 0.973 37 N CB 0.977 39.428 38.487 -0.059 0.000 1.105 37 N HN 0.699 nan 8.380 nan 0.000 0.470 38 L N 2.751 123.788 121.223 -0.310 0.000 2.303 38 L HA 0.473 4.813 4.340 -0.000 0.000 0.256 38 L C -1.751 174.998 176.870 -0.202 0.000 1.034 38 L CA -2.098 52.466 54.840 -0.459 0.000 0.832 38 L CB 1.984 43.342 42.059 -1.168 0.000 1.403 38 L HN 0.363 nan 8.230 nan 0.000 0.419 39 P HA -0.036 nan 4.420 nan 0.000 0.207 39 P C 0.647 178.087 177.300 0.232 0.000 1.333 39 P CA 1.185 64.330 63.100 0.076 0.000 0.881 39 P CB -0.405 31.332 31.700 0.062 0.000 1.634 40 G N 0.499 109.486 108.800 0.312 0.000 3.377 40 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.304 40 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.304 40 G C 0.335 175.484 174.900 0.414 0.000 1.366 40 G CA -0.082 45.225 45.100 0.344 0.000 1.020 40 G HN 0.605 nan 8.290 nan 0.000 0.621 41 R N 2.062 122.694 120.500 0.220 0.000 2.404 41 R HA 0.381 4.721 4.340 -0.000 0.000 0.315 41 R C 0.171 176.472 176.300 0.001 0.000 1.032 41 R CA 0.341 56.466 56.100 0.041 0.000 0.992 41 R CB -0.229 30.070 30.300 -0.003 0.000 0.959 41 R HN 0.686 nan 8.270 nan 0.000 0.428 42 W N 3.655 124.794 121.300 -0.268 0.000 3.033 42 W HA 0.499 5.159 4.660 -0.000 0.000 0.336 42 W C -1.415 174.948 176.519 -0.261 0.000 1.173 42 W CA -1.208 55.851 57.345 -0.476 0.000 1.185 42 W CB 0.695 29.560 29.460 -0.992 0.000 1.425 42 W HN 0.192 nan 8.180 nan 0.000 0.536 43 K N 3.000 123.396 120.400 -0.006 0.000 2.221 43 K HA 0.442 4.762 4.320 -0.000 0.000 0.258 43 K C -2.233 174.463 176.600 0.161 0.000 0.944 43 K CA -2.173 54.092 56.287 -0.037 0.000 0.823 43 K CB 2.261 34.735 32.500 -0.043 0.000 1.113 43 K HN 0.182 nan 8.250 nan 0.000 0.431 44 P HA 0.143 nan 4.420 nan 0.000 0.269 44 P C -0.685 176.678 177.300 0.104 0.000 1.215 44 P CA -0.087 63.137 63.100 0.206 0.000 0.780 44 P CB 0.993 32.779 31.700 0.144 0.000 0.898 45 K N 1.350 121.806 120.400 0.094 0.000 2.625 45 K HA 0.503 4.823 4.320 -0.000 0.000 0.284 45 K C -1.491 175.139 176.600 0.050 0.000 0.984 45 K CA -0.666 55.654 56.287 0.054 0.000 0.865 45 K CB 1.506 34.038 32.500 0.054 0.000 1.468 45 K HN 0.392 nan 8.250 nan 0.000 0.407 46 M N 4.058 123.676 119.600 0.030 0.000 2.530 46 M HA 0.557 5.037 4.480 -0.000 0.000 0.307 46 M C -0.650 175.682 176.300 0.054 0.000 1.161 46 M CA -1.074 54.252 55.300 0.044 0.000 0.903 46 M CB 1.965 34.553 32.600 -0.020 0.000 1.711 46 M HN 0.597 nan 8.290 nan 0.000 0.451 47 I N -1.138 119.488 120.570 0.093 0.000 2.647 47 I HA 0.955 5.125 4.170 -0.000 0.000 0.295 47 I C -0.451 175.737 176.117 0.118 0.000 1.078 47 I CA -0.776 60.574 61.300 0.082 0.000 1.048 47 I CB 2.173 40.211 38.000 0.063 0.000 1.239 47 I HN 0.676 nan 8.210 nan 0.000 0.421 48 G N 2.351 111.207 108.800 0.093 0.000 2.420 48 G HA2 0.795 4.755 3.960 -0.000 0.000 0.331 48 G HA3 0.795 4.755 3.960 -0.000 0.000 0.331 48 G C -0.593 174.344 174.900 0.062 0.000 1.168 48 G CA -0.525 44.637 45.100 0.104 0.000 0.936 48 G HN 1.112 nan 8.290 nan 0.000 0.479 49 G N -0.536 108.295 108.800 0.051 0.000 2.846 49 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 49 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 49 G C -0.881 174.029 174.900 0.017 0.000 1.242 49 G CA -0.898 44.217 45.100 0.026 0.000 0.800 49 G HN 0.661 nan 8.290 nan 0.000 0.538 50 I N 1.708 122.280 120.570 0.004 0.000 2.517 50 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 50 I C 1.477 177.587 176.117 -0.012 0.000 1.106 50 I CA 1.759 63.058 61.300 -0.002 0.000 1.402 50 I CB 0.805 38.801 38.000 -0.007 0.000 1.399 50 I HN 1.141 nan 8.210 nan 0.000 0.535 51 G N 4.119 112.912 108.800 -0.011 0.000 2.179 51 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.260 51 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.260 51 G C 0.373 175.241 174.900 -0.053 0.000 0.977 51 G CA -0.113 44.970 45.100 -0.028 0.000 0.641 51 G HN 1.382 nan 8.290 nan 0.000 0.533 52 G N -1.469 107.306 108.800 -0.043 0.000 2.353 52 G HA2 0.619 4.579 3.960 -0.000 0.000 0.308 52 G HA3 0.619 4.579 3.960 -0.000 0.000 0.308 52 G C -0.475 174.370 174.900 -0.091 0.000 1.418 52 G CA -0.132 44.899 45.100 -0.115 0.000 0.966 52 G HN 1.689 nan 8.290 nan 0.000 0.638 53 F N -0.444 119.507 119.950 0.002 0.000 2.572 53 F HA 0.928 5.455 4.527 -0.000 0.000 0.342 53 F C 0.213 176.015 175.800 0.003 0.000 1.064 53 F CA -1.572 56.430 58.000 0.003 0.000 1.008 53 F CB 1.352 40.355 39.000 0.005 0.000 1.303 53 F HN 0.816 nan 8.300 nan 0.000 0.492 54 I N -1.680 119.084 120.570 0.323 0.000 3.095 54 I HA 0.594 4.764 4.170 -0.000 0.000 0.310 54 I C -1.584 174.692 176.117 0.266 0.000 1.196 54 I CA -1.336 60.091 61.300 0.211 0.000 0.985 54 I CB 2.683 40.718 38.000 0.059 0.000 1.250 54 I HN 0.583 nan 8.210 nan 0.000 0.446 55 K N 2.889 123.404 120.400 0.190 0.000 2.130 55 K HA 0.738 5.058 4.320 -0.000 0.000 0.268 55 K C -0.717 175.925 176.600 0.070 0.000 0.983 55 K CA -0.775 55.590 56.287 0.130 0.000 0.893 55 K CB 2.402 34.974 32.500 0.122 0.000 1.066 55 K HN 0.600 nan 8.250 nan 0.000 0.450 56 V N -0.830 119.117 119.914 0.055 0.000 3.181 56 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 56 V C -1.165 174.934 176.094 0.009 0.000 1.214 56 V CA -1.312 61.000 62.300 0.019 0.000 1.053 56 V CB 2.034 33.878 31.823 0.035 0.000 1.069 56 V HN 0.700 nan 8.190 nan 0.000 0.441 57 R N 1.635 122.100 120.500 -0.060 0.000 2.338 57 R HA 0.511 4.851 4.340 -0.000 0.000 0.317 57 R C -0.767 175.532 176.300 -0.002 0.000 0.968 57 R CA -0.485 55.549 56.100 -0.110 0.000 0.849 57 R CB 1.944 31.873 30.300 -0.618 0.000 1.128 57 R HN 0.899 nan 8.270 nan 0.000 0.448 58 Q N 3.306 123.131 119.800 0.042 0.000 2.303 58 Q HA 0.225 4.565 4.340 -0.000 0.000 0.257 58 Q C -1.461 174.515 176.000 -0.039 0.000 0.941 58 Q CA -0.439 55.395 55.803 0.052 0.000 0.931 58 Q CB 0.800 29.575 28.738 0.062 0.000 1.215 58 Q HN 0.516 nan 8.270 nan 0.000 0.437 59 Y N 2.226 122.596 120.300 0.115 0.000 2.352 59 Y HA 0.321 4.871 4.550 -0.000 0.000 0.339 59 Y C -0.056 175.888 175.900 0.075 0.000 0.992 59 Y CA -0.700 57.468 58.100 0.115 0.000 1.100 59 Y CB 1.626 40.136 38.460 0.084 0.000 1.192 59 Y HN 0.569 nan 8.280 nan 0.000 0.458 60 D N 2.713 123.231 120.400 0.197 0.000 2.277 60 D HA 0.103 4.743 4.640 -0.000 0.000 0.250 60 D C -0.424 175.944 176.300 0.113 0.000 1.032 60 D CA -0.318 53.756 54.000 0.124 0.000 0.947 60 D CB 1.241 42.087 40.800 0.078 0.000 1.159 60 D HN 0.522 nan 8.370 nan 0.000 0.460 61 Q N 0.737 120.585 119.800 0.079 0.000 2.437 61 Q HA -0.182 4.158 4.340 -0.000 0.000 0.354 61 Q C -0.695 175.344 176.000 0.064 0.000 1.402 61 Q CA 0.669 56.509 55.803 0.062 0.000 1.020 61 Q CB -0.769 28.000 28.738 0.052 0.000 1.220 61 Q HN 0.387 nan 8.270 nan 0.000 0.368 62 I N 1.381 121.989 120.570 0.063 0.000 2.392 62 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 62 I C 0.614 176.746 176.117 0.025 0.000 0.985 62 I CA -1.006 60.319 61.300 0.042 0.000 1.221 62 I CB 1.289 39.309 38.000 0.035 0.000 1.366 62 I HN 0.281 nan 8.210 nan 0.000 0.467 63 L N 8.259 129.490 121.223 0.014 0.000 2.349 63 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 63 L C -0.629 176.244 176.870 0.006 0.000 1.115 63 L CA 0.462 55.309 54.840 0.012 0.000 0.820 63 L CB 0.381 42.446 42.059 0.009 0.000 1.135 63 L HN 0.388 nan 8.230 nan 0.000 0.445 64 I N 4.340 124.917 120.570 0.012 0.000 2.610 64 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 64 I C -0.930 175.200 176.117 0.021 0.000 1.163 64 I CA -0.585 60.722 61.300 0.010 0.000 1.044 64 I CB 2.130 40.136 38.000 0.009 0.000 1.251 64 I HN 0.611 nan 8.210 nan 0.000 0.424 65 E N 6.906 127.118 120.200 0.021 0.000 2.115 65 E HA 0.497 4.847 4.350 -0.000 0.000 0.282 65 E C -1.146 175.477 176.600 0.038 0.000 0.987 65 E CA -0.494 55.928 56.400 0.036 0.000 0.797 65 E CB 1.090 30.808 29.700 0.030 0.000 1.086 65 E HN 0.456 nan 8.360 nan 0.000 0.397 66 I N 5.222 125.824 120.570 0.054 0.000 2.330 66 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 66 I C 0.124 176.268 176.117 0.046 0.000 1.025 66 I CA -0.702 60.617 61.300 0.032 0.000 1.197 66 I CB 1.159 39.163 38.000 0.008 0.000 1.358 66 I HN 0.782 nan 8.210 nan 0.000 0.467 67 C N 5.708 125.033 119.300 0.041 0.000 4.165 67 C HA -0.209 4.251 4.460 -0.000 0.000 0.299 67 C C 1.566 176.657 174.990 0.168 0.000 1.445 67 C CA 0.691 59.744 59.018 0.058 0.000 2.029 67 C CB -2.256 25.485 27.740 0.001 0.000 1.288 67 C HN 1.308 nan 8.230 nan 0.000 0.752 68 G N -0.686 108.205 108.800 0.153 0.000 2.195 68 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 68 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 68 G C -0.126 174.866 174.900 0.153 0.000 0.984 68 G CA 0.525 45.715 45.100 0.151 0.000 0.633 68 G HN 1.071 nan 8.290 nan 0.000 0.525 69 H N 1.261 120.333 119.070 0.004 0.000 2.541 69 H HA 0.373 4.929 4.556 0.000 0.000 0.316 69 H C 0.115 175.445 175.328 0.004 0.000 1.043 69 H CA -0.727 55.324 56.048 0.005 0.000 1.232 69 H CB 0.979 30.744 29.762 0.006 0.000 1.406 69 H HN 0.220 nan 8.280 nan 0.000 0.469 70 K N 1.829 122.282 120.400 0.089 0.000 2.258 70 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 70 K C -0.377 176.258 176.600 0.058 0.000 1.007 70 K CA -0.342 55.978 56.287 0.055 0.000 0.941 70 K CB 0.966 33.481 32.500 0.026 0.000 0.966 70 K HN 0.619 nan 8.250 nan 0.000 0.480 71 A N 2.492 125.338 122.820 0.043 0.000 2.589 71 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 71 A C -1.374 176.228 177.584 0.030 0.000 1.062 71 A CA -0.745 51.314 52.037 0.038 0.000 0.686 71 A CB 1.080 20.104 19.000 0.039 0.000 1.282 71 A HN 0.625 nan 8.150 nan 0.000 0.404 72 I N 1.168 121.756 120.570 0.029 0.000 2.498 72 I HA 0.709 4.879 4.170 -0.000 0.000 0.290 72 I C 0.517 176.654 176.117 0.032 0.000 1.032 72 I CA -0.119 61.198 61.300 0.029 0.000 1.073 72 I CB 2.342 40.358 38.000 0.027 0.000 1.251 72 I HN 1.068 nan 8.210 nan 0.000 0.426 73 G N 3.163 111.986 108.800 0.038 0.000 2.428 73 G HA2 0.282 4.242 3.960 -0.000 0.000 0.304 73 G HA3 0.282 4.242 3.960 -0.000 0.000 0.304 73 G C -1.303 173.630 174.900 0.056 0.000 1.303 73 G CA -0.491 44.634 45.100 0.042 0.000 0.825 73 G HN 0.327 nan 8.290 nan 0.000 0.484 74 T N 0.345 114.933 114.554 0.058 0.000 2.851 74 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 74 T C -0.209 174.538 174.700 0.079 0.000 0.977 74 T CA 0.086 62.232 62.100 0.077 0.000 1.126 74 T CB 1.223 70.130 68.868 0.065 0.000 0.916 74 T HN 0.543 nan 8.240 nan 0.000 0.529 75 V N 5.162 125.144 119.914 0.113 0.000 2.588 75 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 75 V C -0.212 175.974 176.094 0.154 0.000 1.042 75 V CA -0.888 61.473 62.300 0.101 0.000 0.877 75 V CB 1.686 33.549 31.823 0.066 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 4.784 126.071 121.223 0.108 0.000 2.344 76 L HA 0.801 5.141 4.340 -0.000 0.000 0.272 76 L C -0.731 176.192 176.870 0.088 0.000 1.035 76 L CA -0.916 53.991 54.840 0.113 0.000 0.807 76 L CB 1.876 43.977 42.059 0.071 0.000 1.237 76 L HN 0.313 nan 8.230 nan 0.000 0.442 77 V N 0.745 120.710 119.914 0.085 0.000 2.638 77 V HA 0.939 5.059 4.120 -0.000 0.000 0.306 77 V C 0.159 176.246 176.094 -0.012 0.000 1.052 77 V CA -0.257 62.060 62.300 0.029 0.000 0.885 77 V CB 1.558 33.401 31.823 0.034 0.000 0.999 77 V HN 1.022 nan 8.190 nan 0.000 0.424 78 G N 4.360 113.148 108.800 -0.019 0.000 2.428 78 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 78 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 78 G C -3.170 171.718 174.900 -0.018 0.000 1.303 78 G CA -0.537 44.548 45.100 -0.024 0.000 0.825 78 G HN 0.424 nan 8.290 nan 0.000 0.484 79 P HA 0.207 nan 4.420 nan 0.000 0.230 79 P C -0.083 177.209 177.300 -0.014 0.000 1.791 79 P CA 0.414 63.505 63.100 -0.016 0.000 1.020 79 P CB 0.051 31.741 31.700 -0.017 0.000 1.977 80 T N 1.925 116.472 114.554 -0.012 0.000 2.867 80 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 80 T C -1.620 173.072 174.700 -0.013 0.000 1.000 80 T CA -2.429 59.665 62.100 -0.010 0.000 1.042 80 T CB 1.365 70.230 68.868 -0.005 0.000 0.973 80 T HN 0.039 nan 8.240 nan 0.000 0.465 81 P HA 0.175 nan 4.420 nan 0.000 0.245 81 P C -0.280 177.014 177.300 -0.012 0.000 1.206 81 P CA 0.122 63.214 63.100 -0.014 0.000 0.781 81 P CB 0.289 31.980 31.700 -0.015 0.000 0.994 82 V N 0.317 120.225 119.914 -0.010 0.000 2.971 82 V HA 0.265 4.385 4.120 -0.000 0.000 0.309 82 V C -0.262 175.827 176.094 -0.008 0.000 1.130 82 V CA -0.997 61.298 62.300 -0.009 0.000 0.964 82 V CB 2.140 33.959 31.823 -0.007 0.000 1.029 82 V HN -0.095 nan 8.190 nan 0.000 0.427 83 N N 3.027 121.722 118.700 -0.008 0.000 2.470 83 N HA 0.486 5.226 4.740 -0.000 0.000 0.268 83 N C -0.838 174.669 175.510 -0.005 0.000 1.136 83 N CA 0.106 53.152 53.050 -0.008 0.000 0.961 83 N CB 1.405 39.886 38.487 -0.009 0.000 1.067 83 N HN 0.547 nan 8.380 nan 0.000 0.468 84 I N 3.339 123.908 120.570 -0.002 0.000 2.389 84 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 84 I C -0.265 175.853 176.117 0.002 0.000 0.999 84 I CA -0.683 60.617 61.300 -0.000 0.000 1.129 84 I CB 1.562 39.563 38.000 0.003 0.000 1.288 84 I HN 0.168 nan 8.210 nan 0.000 0.444 85 I N 5.799 126.369 120.570 -0.000 0.000 2.307 85 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 85 I C 0.887 177.005 176.117 0.002 0.000 1.021 85 I CA 0.027 61.327 61.300 0.001 0.000 1.224 85 I CB 0.640 38.637 38.000 -0.004 0.000 1.376 85 I HN 0.590 nan 8.210 nan 0.000 0.470 86 G N 5.704 114.508 108.800 0.007 0.000 2.543 86 G HA2 0.343 4.303 3.960 -0.000 0.000 0.290 86 G HA3 0.343 4.303 3.960 -0.000 0.000 0.290 86 G C 0.901 175.805 174.900 0.008 0.000 1.310 86 G CA -0.506 44.599 45.100 0.008 0.000 1.025 86 G HN 0.579 nan 8.290 nan 0.000 0.502 87 R N -0.459 120.046 120.500 0.009 0.000 2.152 87 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 87 R C 2.370 178.677 176.300 0.011 0.000 1.117 87 R CA 1.648 57.754 56.100 0.009 0.000 0.981 87 R CB -0.341 29.964 30.300 0.009 0.000 0.870 87 R HN 0.812 nan 8.270 nan 0.000 0.451 88 N N 0.466 119.175 118.700 0.015 0.000 2.205 88 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 88 N C 1.561 177.082 175.510 0.018 0.000 1.015 88 N CA 1.109 54.169 53.050 0.018 0.000 0.862 88 N CB -0.180 38.320 38.487 0.022 0.000 0.986 88 N HN 0.191 nan 8.380 nan 0.000 0.429 89 L N -0.270 120.962 121.223 0.016 0.000 2.357 89 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 89 L C 2.162 179.037 176.870 0.009 0.000 1.075 89 L CA 0.076 54.925 54.840 0.015 0.000 0.830 89 L CB -0.198 41.870 42.059 0.015 0.000 0.996 89 L HN 0.187 nan 8.230 nan 0.000 0.467 90 L N 0.170 121.394 121.223 0.003 0.000 2.079 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 90 L C 2.784 179.654 176.870 -0.001 0.000 1.081 90 L CA 1.949 56.785 54.840 -0.006 0.000 0.752 90 L CB -1.006 41.049 42.059 -0.006 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.702 110.856 114.554 0.006 0.000 2.867 91 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 91 T C 1.764 176.473 174.700 0.015 0.000 1.057 91 T CA 0.847 62.953 62.100 0.009 0.000 1.136 91 T CB -0.206 68.669 68.868 0.011 0.000 0.874 91 T HN 0.363 nan 8.240 nan 0.000 0.466 92 Q N 0.796 120.607 119.800 0.018 0.000 2.167 92 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 92 Q C 2.222 178.246 176.000 0.040 0.000 0.970 92 Q CA 1.217 57.036 55.803 0.027 0.000 0.855 92 Q CB -0.307 28.448 28.738 0.029 0.000 0.911 92 Q HN 0.850 nan 8.270 nan 0.000 0.438 93 I N -4.039 116.550 120.570 0.031 0.000 3.861 93 I HA 0.361 4.531 4.170 -0.000 0.000 0.329 93 I C 0.732 176.868 176.117 0.031 0.000 1.321 93 I CA 0.386 61.715 61.300 0.047 0.000 1.126 93 I CB -0.084 37.908 38.000 -0.014 0.000 1.018 93 I HN 0.099 nan 8.210 nan 0.000 0.407 94 G N 1.720 110.534 108.800 0.023 0.000 2.246 94 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.273 94 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.273 94 G C 0.174 175.073 174.900 -0.002 0.000 1.055 94 G CA 0.178 45.288 45.100 0.017 0.000 0.851 94 G HN 0.637 nan 8.290 nan 0.000 0.500 95 C N 1.720 121.010 119.300 -0.016 0.000 2.514 95 C HA 0.856 5.316 4.460 -0.000 0.000 0.392 95 C C 1.092 176.076 174.990 -0.010 0.000 1.294 95 C CA 0.687 59.691 59.018 -0.025 0.000 1.957 95 C CB -0.133 27.585 27.740 -0.037 0.000 2.541 95 C HN 1.175 nan 8.230 nan 0.000 0.569 96 T N 4.599 119.148 114.554 -0.007 0.000 2.896 96 T HA 0.618 4.968 4.350 -0.000 0.000 0.297 96 T C -0.888 173.817 174.700 0.009 0.000 1.108 96 T CA -0.781 61.319 62.100 -0.000 0.000 1.004 96 T CB 0.998 69.863 68.868 -0.006 0.000 1.159 96 T HN 0.634 nan 8.240 nan 0.000 0.499 97 L N 2.115 123.352 121.223 0.024 0.000 2.325 97 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 97 L C -0.052 176.850 176.870 0.053 0.000 1.054 97 L CA -0.875 54.001 54.840 0.060 0.000 0.804 97 L CB 1.111 43.231 42.059 0.101 0.000 1.200 97 L HN 0.701 nan 8.230 nan 0.000 0.436 98 N N 3.364 122.115 118.700 0.084 0.000 2.369 98 N HA 0.601 5.341 4.740 -0.000 0.000 0.287 98 N C -1.281 174.305 175.510 0.126 0.000 1.067 98 N CA -0.330 52.725 53.050 0.009 0.000 0.888 98 N CB 2.791 41.271 38.487 -0.013 0.000 1.616 98 N HN 0.427 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574