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 2avq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.860 120.675 119.800 0.026 0.000 2.348 2 Q HA 0.640 4.978 4.340 -0.004 0.000 0.265 2 Q C -1.057 174.963 176.000 0.033 0.000 0.998 2 Q CA -0.605 55.214 55.803 0.027 0.000 0.831 2 Q CB 0.855 29.614 28.738 0.035 0.000 1.251 2 Q HN 0.378 nan 8.270 nan 0.000 0.456 3 I N 4.380 124.964 120.570 0.024 0.000 2.330 3 I HA 0.251 4.419 4.170 -0.004 0.000 0.289 3 I C 0.594 176.726 176.117 0.025 0.000 1.001 3 I CA -0.705 60.611 61.300 0.027 0.000 1.193 3 I CB 1.570 39.577 38.000 0.010 0.000 1.345 3 I HN 0.698 nan 8.210 nan 0.000 0.461 4 T N 3.686 118.275 114.554 0.058 0.000 2.788 4 T HA 0.470 4.817 4.350 -0.004 0.000 0.280 4 T C 0.456 175.136 174.700 -0.034 0.000 0.984 4 T CA -0.524 61.602 62.100 0.044 0.000 0.972 4 T CB 1.386 70.393 68.868 0.231 0.000 1.039 4 T HN 0.503 nan 8.240 nan 0.000 0.530 5 L N -0.417 120.667 121.223 -0.232 0.000 3.122 5 L HA 0.335 4.673 4.340 -0.004 0.000 0.274 5 L C 1.022 177.723 176.870 -0.281 0.000 1.222 5 L CA -0.565 54.128 54.840 -0.246 0.000 1.028 5 L CB -0.093 41.799 42.059 -0.278 0.000 1.386 5 L HN 0.757 nan 8.230 nan 0.000 0.578 6 W N 1.067 122.361 121.300 -0.010 0.000 2.425 6 W HA -0.024 4.634 4.660 -0.003 0.000 0.277 6 W C 1.057 177.570 176.519 -0.010 0.000 1.231 6 W CA 0.363 57.702 57.345 -0.010 0.000 1.248 6 W CB 0.050 29.506 29.460 -0.007 0.000 1.117 6 W HN -0.024 nan 8.180 nan 0.000 0.568 7 K N -0.079 120.425 120.400 0.173 0.000 2.306 7 K HA 0.441 4.759 4.320 -0.004 0.000 0.236 7 K C -0.103 176.520 176.600 0.038 0.000 1.013 7 K CA -1.174 55.170 56.287 0.094 0.000 0.857 7 K CB 1.447 34.002 32.500 0.091 0.000 1.214 7 K HN -0.347 nan 8.250 nan 0.000 0.449 8 R N 2.056 122.569 120.500 0.022 0.000 2.570 8 R HA 0.031 4.369 4.340 -0.004 0.000 0.277 8 R C -1.949 174.354 176.300 0.006 0.000 1.039 8 R CA -1.027 55.075 56.100 0.003 0.000 1.065 8 R CB 0.057 30.358 30.300 0.002 0.000 0.964 8 R HN 0.310 nan 8.270 nan 0.000 0.428 9 P HA 0.062 nan 4.420 nan 0.000 0.231 9 P C -0.762 176.538 177.300 -0.001 0.000 1.811 9 P CA 0.168 63.267 63.100 -0.002 0.000 1.051 9 P CB 0.088 31.780 31.700 -0.014 0.000 1.951 10 L N 2.633 123.859 121.223 0.005 0.000 2.305 10 L HA 0.438 4.776 4.340 -0.004 0.000 0.281 10 L C 0.922 177.797 176.870 0.008 0.000 1.085 10 L CA -0.679 54.164 54.840 0.005 0.000 0.813 10 L CB 1.412 43.475 42.059 0.007 0.000 1.157 10 L HN 0.107 nan 8.230 nan 0.000 0.436 11 V N -0.681 119.237 119.914 0.007 0.000 3.141 11 V HA 0.617 4.735 4.120 -0.004 0.000 0.312 11 V C -0.125 175.975 176.094 0.011 0.000 1.157 11 V CA -0.684 61.623 62.300 0.012 0.000 1.041 11 V CB 1.929 33.760 31.823 0.013 0.000 1.071 11 V HN 0.624 nan 8.190 nan 0.000 0.441 12 T N 3.748 118.311 114.554 0.016 0.000 2.856 12 T HA 0.681 5.029 4.350 -0.004 0.000 0.292 12 T C 0.016 174.725 174.700 0.017 0.000 0.980 12 T CA 0.085 62.193 62.100 0.013 0.000 1.091 12 T CB 0.630 69.506 68.868 0.014 0.000 0.936 12 T HN 0.938 nan 8.240 nan 0.000 0.503 13 I N -0.275 120.302 120.570 0.011 0.000 2.910 13 I HA 0.804 4.971 4.170 -0.004 0.000 0.310 13 I C -0.600 175.521 176.117 0.006 0.000 1.043 13 I CA -1.286 60.020 61.300 0.011 0.000 1.053 13 I CB 2.082 40.086 38.000 0.007 0.000 1.242 13 I HN 0.376 nan 8.210 nan 0.000 0.452 14 K N 4.436 124.840 120.400 0.006 0.000 2.463 14 K HA 0.690 5.008 4.320 -0.004 0.000 0.255 14 K C -1.879 174.718 176.600 -0.006 0.000 0.942 14 K CA -0.651 55.636 56.287 -0.001 0.000 0.814 14 K CB 2.145 34.645 32.500 0.001 0.000 1.122 14 K HN 0.825 nan 8.250 nan 0.000 0.425 15 I N 2.760 123.322 120.570 -0.015 0.000 2.607 15 I HA 0.377 4.545 4.170 -0.004 0.000 0.290 15 I C 0.325 176.423 176.117 -0.033 0.000 1.129 15 I CA 0.047 61.333 61.300 -0.024 0.000 1.042 15 I CB 1.848 39.829 38.000 -0.031 0.000 1.242 15 I HN 0.880 nan 8.210 nan 0.000 0.421 16 G N 4.550 113.329 108.800 -0.035 0.000 2.225 16 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.267 16 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.267 16 G C 1.048 175.932 174.900 -0.026 0.000 1.024 16 G CA 0.540 45.617 45.100 -0.038 0.000 0.784 16 G HN 2.092 nan 8.290 nan 0.000 0.507 17 G N -2.159 106.630 108.800 -0.019 0.000 2.179 17 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.260 17 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.260 17 G C 0.183 175.075 174.900 -0.013 0.000 0.977 17 G CA 1.188 46.280 45.100 -0.014 0.000 0.641 17 G HN 1.281 nan 8.290 nan 0.000 0.533 18 Q N -0.410 119.380 119.800 -0.017 0.000 2.309 18 Q HA 0.722 5.060 4.340 -0.004 0.000 0.264 18 Q C 0.172 176.165 176.000 -0.012 0.000 1.008 18 Q CA -0.832 54.961 55.803 -0.015 0.000 0.853 18 Q CB 2.007 30.733 28.738 -0.020 0.000 1.314 18 Q HN 0.317 nan 8.270 nan 0.000 0.448 19 L N 2.323 123.540 121.223 -0.009 0.000 2.326 19 L HA 0.463 4.800 4.340 -0.004 0.000 0.278 19 L C -0.113 176.753 176.870 -0.007 0.000 1.092 19 L CA -0.084 54.752 54.840 -0.006 0.000 0.810 19 L CB 0.476 42.533 42.059 -0.003 0.000 1.153 19 L HN 0.480 nan 8.230 nan 0.000 0.439 20 K N 2.001 122.397 120.400 -0.006 0.000 2.509 20 K HA 0.399 4.717 4.320 -0.004 0.000 0.266 20 K C -1.195 175.402 176.600 -0.003 0.000 0.987 20 K CA -0.897 55.385 56.287 -0.007 0.000 0.868 20 K CB 2.707 35.199 32.500 -0.012 0.000 1.421 20 K HN 0.455 nan 8.250 nan 0.000 0.444 21 E N 0.851 121.049 120.200 -0.004 0.000 2.266 21 E HA 0.578 4.925 4.350 -0.004 0.000 0.277 21 E C -1.496 175.102 176.600 -0.003 0.000 1.018 21 E CA -0.547 55.852 56.400 -0.001 0.000 0.840 21 E CB 1.353 31.052 29.700 -0.001 0.000 1.082 21 E HN 0.619 nan 8.360 nan 0.000 0.395 22 A N 3.679 126.498 122.820 -0.002 0.000 2.587 22 A HA 0.503 4.821 4.320 -0.004 0.000 0.293 22 A C -1.849 175.732 177.584 -0.004 0.000 1.087 22 A CA -0.777 51.258 52.037 -0.004 0.000 0.692 22 A CB 1.345 20.343 19.000 -0.003 0.000 1.291 22 A HN 0.542 nan 8.150 nan 0.000 0.407 23 L N 1.333 122.552 121.223 -0.006 0.000 2.264 23 L HA 0.546 4.884 4.340 -0.004 0.000 0.289 23 L C -0.737 176.127 176.870 -0.011 0.000 1.044 23 L CA -0.270 54.565 54.840 -0.009 0.000 0.807 23 L CB 0.678 42.730 42.059 -0.011 0.000 1.192 23 L HN 0.577 nan 8.230 nan 0.000 0.425 24 L N 5.023 126.238 121.223 -0.013 0.000 2.385 24 L HA 0.255 4.593 4.340 -0.004 0.000 0.281 24 L C -0.380 176.479 176.870 -0.019 0.000 1.106 24 L CA 0.043 54.873 54.840 -0.016 0.000 0.856 24 L CB 0.229 42.276 42.059 -0.020 0.000 1.186 24 L HN 0.581 nan 8.230 nan 0.000 0.453 25 D N 1.881 122.271 120.400 -0.017 0.000 2.420 25 D HA 0.103 4.741 4.640 -0.004 0.000 0.255 25 D C 1.179 177.470 176.300 -0.015 0.000 1.185 25 D CA -0.383 53.607 54.000 -0.018 0.000 0.904 25 D CB 1.390 42.180 40.800 -0.016 0.000 1.102 25 D HN 0.581 nan 8.370 nan 0.000 0.534 26 T N -0.342 114.202 114.554 -0.017 0.000 3.007 26 T HA -0.001 4.346 4.350 -0.004 0.000 0.270 26 T C 1.644 176.338 174.700 -0.010 0.000 1.107 26 T CA 0.722 62.816 62.100 -0.011 0.000 1.118 26 T CB 0.051 68.914 68.868 -0.009 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.502 109.292 108.800 -0.016 0.000 3.141 27 G HA2 0.531 4.489 3.960 -0.004 0.000 0.218 27 G HA3 0.531 4.489 3.960 -0.004 0.000 0.218 27 G C 0.324 175.216 174.900 -0.013 0.000 1.170 27 G CA -0.016 45.075 45.100 -0.016 0.000 0.769 27 G HN 0.814 nan 8.290 nan 0.000 0.546 28 A N 0.235 123.049 122.820 -0.009 0.000 2.303 28 A HA 0.551 4.869 4.320 -0.004 0.000 0.320 28 A C 0.625 178.211 177.584 0.003 0.000 1.192 28 A CA -0.517 51.517 52.037 -0.004 0.000 0.821 28 A CB 1.040 20.037 19.000 -0.005 0.000 1.188 28 A HN 0.034 nan 8.150 nan 0.000 0.492 29 D N 0.879 121.284 120.400 0.009 0.000 2.144 29 D HA -0.045 4.593 4.640 -0.004 0.000 0.200 29 D C 0.028 176.338 176.300 0.016 0.000 0.978 29 D CA 1.597 55.606 54.000 0.014 0.000 0.833 29 D CB 0.265 41.077 40.800 0.021 0.000 0.961 29 D HN 0.632 nan 8.370 nan 0.000 0.470 30 D N -0.769 119.642 120.400 0.018 0.000 2.450 30 D HA 0.270 4.908 4.640 -0.004 0.000 0.238 30 D C -0.431 175.880 176.300 0.019 0.000 1.020 30 D CA -0.363 53.651 54.000 0.023 0.000 1.010 30 D CB 1.622 42.441 40.800 0.031 0.000 1.342 30 D HN -0.272 nan 8.370 nan 0.000 0.530 31 T N 0.579 115.147 114.554 0.023 0.000 2.767 31 T HA 0.472 4.820 4.350 -0.004 0.000 0.284 31 T C -0.221 174.493 174.700 0.023 0.000 0.973 31 T CA -0.481 61.631 62.100 0.019 0.000 0.996 31 T CB 0.860 69.741 68.868 0.021 0.000 0.927 31 T HN 0.053 nan 8.240 nan 0.000 0.456 32 V N 5.401 125.323 119.914 0.014 0.000 2.525 32 V HA 0.547 4.665 4.120 -0.004 0.000 0.299 32 V C -0.594 175.501 176.094 0.002 0.000 1.034 32 V CA -0.941 61.366 62.300 0.012 0.000 0.863 32 V CB 1.638 33.467 31.823 0.009 0.000 0.999 32 V HN 0.719 nan 8.190 nan 0.000 0.423 33 I N 2.280 122.849 120.570 -0.001 0.000 2.740 33 I HA 0.499 4.666 4.170 -0.004 0.000 0.303 33 I C 0.519 176.623 176.117 -0.021 0.000 1.044 33 I CA -0.763 60.529 61.300 -0.014 0.000 1.064 33 I CB 2.207 40.195 38.000 -0.021 0.000 1.249 33 I HN 0.679 nan 8.210 nan 0.000 0.433 34 E N 2.686 122.872 120.200 -0.024 0.000 2.422 34 E HA 0.012 4.360 4.350 -0.004 0.000 0.260 34 E C -0.228 176.348 176.600 -0.039 0.000 1.108 34 E CA -0.388 55.995 56.400 -0.028 0.000 0.943 34 E CB 0.537 30.222 29.700 -0.025 0.000 0.961 34 E HN 0.303 nan 8.360 nan 0.000 0.443 35 E N 1.836 122.011 120.200 -0.042 0.000 2.765 35 E HA -0.082 4.265 4.350 -0.004 0.000 0.256 35 E C 0.052 176.617 176.600 -0.057 0.000 0.935 35 E CA 1.059 57.427 56.400 -0.053 0.000 0.954 35 E CB 0.033 29.704 29.700 -0.047 0.000 0.908 35 E HN 0.400 nan 8.360 nan 0.000 0.500 36 M N -0.736 118.818 119.600 -0.077 0.000 2.949 36 M HA 0.338 4.815 4.480 -0.004 0.000 0.270 36 M C -0.797 175.432 176.300 -0.119 0.000 1.221 36 M CA -0.982 54.267 55.300 -0.085 0.000 0.818 36 M CB 1.923 34.470 32.600 -0.087 0.000 1.635 36 M HN 0.131 nan 8.290 nan 0.000 0.492 37 S N 1.165 116.798 115.700 -0.112 0.000 2.480 37 S HA 0.806 5.274 4.470 -0.004 0.000 0.286 37 S C -1.097 173.384 174.600 -0.198 0.000 1.180 37 S CA -0.606 57.518 58.200 -0.127 0.000 1.075 37 S CB 0.451 63.611 63.200 -0.066 0.000 0.996 37 S HN 0.642 nan 8.310 nan 0.000 0.487 38 L N 5.069 126.095 121.223 -0.328 0.000 2.354 38 L HA 0.650 4.987 4.340 -0.004 0.000 0.264 38 L C -2.070 174.666 176.870 -0.223 0.000 1.008 38 L CA -2.238 52.350 54.840 -0.420 0.000 0.819 38 L CB 2.416 43.931 42.059 -0.905 0.000 1.339 38 L HN 0.568 nan 8.230 nan 0.000 0.420 39 P HA 0.466 nan 4.420 nan 0.000 0.279 39 P C -0.107 177.301 177.300 0.181 0.000 1.252 39 P CA 0.137 63.266 63.100 0.049 0.000 0.811 39 P CB 1.524 33.240 31.700 0.028 0.000 1.035 40 G N 0.959 109.875 108.800 0.193 0.000 2.685 40 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.387 40 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.387 40 G C -0.787 174.277 174.900 0.273 0.000 1.324 40 G CA -0.843 44.383 45.100 0.208 0.000 0.878 40 G HN 0.715 nan 8.290 nan 0.000 0.527 41 R N -0.191 120.407 120.500 0.162 0.000 2.531 41 R HA 0.539 4.877 4.340 -0.004 0.000 0.273 41 R C 0.455 176.771 176.300 0.028 0.000 1.070 41 R CA 0.064 56.208 56.100 0.072 0.000 1.112 41 R CB 0.803 31.081 30.300 -0.037 0.000 1.049 41 R HN 0.705 nan 8.270 nan 0.000 0.508 42 W N 0.950 122.086 121.300 -0.274 0.000 2.820 42 W HA 0.576 5.233 4.660 -0.005 0.000 0.350 42 W C -1.199 175.165 176.519 -0.258 0.000 1.116 42 W CA -1.078 55.969 57.345 -0.496 0.000 1.146 42 W CB 0.570 29.478 29.460 -0.920 0.000 1.433 42 W HN 0.329 nan 8.180 nan 0.000 0.561 43 K N 1.813 122.210 120.400 -0.005 0.000 2.340 43 K HA 0.502 4.819 4.320 -0.004 0.000 0.244 43 K C -2.487 174.215 176.600 0.171 0.000 0.973 43 K CA -1.748 54.499 56.287 -0.066 0.000 0.828 43 K CB 2.450 34.924 32.500 -0.044 0.000 1.226 43 K HN 0.092 nan 8.250 nan 0.000 0.437 44 P HA 0.223 nan 4.420 nan 0.000 0.282 44 P C -1.426 175.948 177.300 0.123 0.000 1.249 44 P CA -0.417 62.809 63.100 0.211 0.000 0.806 44 P CB 1.137 32.904 31.700 0.112 0.000 0.984 45 K N 1.880 122.355 120.400 0.125 0.000 2.523 45 K HA 0.545 4.863 4.320 -0.004 0.000 0.257 45 K C -1.368 175.281 176.600 0.081 0.000 0.932 45 K CA -0.902 55.435 56.287 0.083 0.000 0.812 45 K CB 1.886 34.432 32.500 0.076 0.000 1.326 45 K HN 0.323 nan 8.250 nan 0.000 0.433 46 M N 5.758 125.401 119.600 0.071 0.000 2.268 46 M HA 0.517 4.995 4.480 -0.004 0.000 0.344 46 M C -1.077 175.305 176.300 0.137 0.000 1.106 46 M CA -0.618 54.739 55.300 0.095 0.000 1.010 46 M CB 1.010 33.638 32.600 0.048 0.000 1.649 46 M HN 0.552 nan 8.290 nan 0.000 0.443 47 I N 0.845 121.520 120.570 0.175 0.000 2.892 47 I HA 1.062 5.230 4.170 -0.004 0.000 0.306 47 I C -0.327 175.917 176.117 0.211 0.000 1.078 47 I CA -0.966 60.435 61.300 0.168 0.000 1.032 47 I CB 2.292 40.342 38.000 0.084 0.000 1.229 47 I HN 0.697 nan 8.210 nan 0.000 0.435 48 G N 1.028 109.879 108.800 0.085 0.000 2.519 48 G HA2 0.774 4.732 3.960 -0.004 0.000 0.307 48 G HA3 0.774 4.732 3.960 -0.004 0.000 0.307 48 G C -0.899 173.875 174.900 -0.209 0.000 1.266 48 G CA -0.556 44.392 45.100 -0.253 0.000 0.970 48 G HN 1.103 nan 8.290 nan 0.000 0.481 49 G N -1.212 107.414 108.800 -0.290 0.000 3.058 49 G HA2 0.456 4.414 3.960 -0.004 0.000 0.282 49 G HA3 0.456 4.414 3.960 -0.004 0.000 0.282 49 G C 0.505 175.285 174.900 -0.201 0.000 1.248 49 G CA 0.455 45.445 45.100 -0.183 0.000 0.822 49 G HN 0.992 nan 8.290 nan 0.000 0.579 50 V N 0.576 120.412 119.914 -0.130 0.000 2.490 50 V HA 0.082 4.199 4.120 -0.004 0.000 0.250 50 V C 2.351 178.373 176.094 -0.120 0.000 1.061 50 V CA 2.959 65.193 62.300 -0.110 0.000 1.064 50 V CB -0.193 31.586 31.823 -0.073 0.000 0.670 50 V HN 0.855 nan 8.190 nan 0.000 0.461 51 G N -2.001 106.723 108.800 -0.126 0.000 2.986 51 G HA2 0.517 4.474 3.960 -0.004 0.000 0.213 51 G HA3 0.517 4.474 3.960 -0.004 0.000 0.213 51 G C 0.599 175.415 174.900 -0.141 0.000 1.156 51 G CA 0.740 45.776 45.100 -0.106 0.000 0.763 51 G HN 1.074 nan 8.290 nan 0.000 0.547 52 G N -0.832 107.804 108.800 -0.272 0.000 2.260 52 G HA2 0.223 4.180 3.960 -0.004 0.000 0.250 52 G HA3 0.223 4.180 3.960 -0.004 0.000 0.250 52 G C -1.294 173.238 174.900 -0.614 0.000 1.340 52 G CA -1.064 43.799 45.100 -0.396 0.000 1.056 52 G HN 0.179 nan 8.290 nan 0.000 0.471 53 F N 0.848 120.800 119.950 0.003 0.000 2.492 53 F HA 0.831 5.357 4.527 -0.001 0.000 0.327 53 F C 0.879 176.682 175.800 0.005 0.000 1.079 53 F CA -0.613 57.390 58.000 0.005 0.000 0.967 53 F CB 2.004 41.008 39.000 0.007 0.000 1.169 53 F HN 0.642 nan 8.300 nan 0.000 0.472 54 I N -1.303 119.378 120.570 0.185 0.000 2.969 54 I HA 0.583 4.750 4.170 -0.004 0.000 0.307 54 I C -1.417 174.764 176.117 0.107 0.000 1.149 54 I CA -1.173 60.194 61.300 0.111 0.000 1.008 54 I CB 2.419 40.450 38.000 0.052 0.000 1.232 54 I HN 0.406 nan 8.210 nan 0.000 0.435 55 K N 3.377 123.822 120.400 0.074 0.000 2.172 55 K HA 0.657 4.975 4.320 -0.004 0.000 0.276 55 K C -0.651 175.968 176.600 0.031 0.000 1.013 55 K CA -0.658 55.667 56.287 0.064 0.000 0.913 55 K CB 2.124 34.662 32.500 0.064 0.000 1.055 55 K HN 0.598 nan 8.250 nan 0.000 0.461 56 V N -0.262 119.671 119.914 0.032 0.000 3.102 56 V HA 0.572 4.689 4.120 -0.004 0.000 0.312 56 V C -0.790 175.284 176.094 -0.034 0.000 1.135 56 V CA -1.349 60.944 62.300 -0.012 0.000 1.022 56 V CB 1.922 33.753 31.823 0.013 0.000 1.056 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 R N 1.610 122.018 120.500 -0.153 0.000 2.265 57 R HA 0.481 4.819 4.340 -0.004 0.000 0.319 57 R C -0.631 175.646 176.300 -0.038 0.000 1.006 57 R CA -0.419 55.526 56.100 -0.258 0.000 0.880 57 R CB 1.693 31.491 30.300 -0.837 0.000 1.077 57 R HN 0.893 nan 8.270 nan 0.000 0.454 58 Q N 3.391 123.218 119.800 0.044 0.000 2.303 58 Q HA 0.212 4.549 4.340 -0.004 0.000 0.257 58 Q C -1.472 174.490 176.000 -0.063 0.000 0.941 58 Q CA -0.476 55.355 55.803 0.047 0.000 0.931 58 Q CB 0.743 29.524 28.738 0.072 0.000 1.215 58 Q HN 0.501 nan 8.270 nan 0.000 0.437 59 Y N 2.282 122.649 120.300 0.111 0.000 2.352 59 Y HA 0.336 4.884 4.550 -0.003 0.000 0.339 59 Y C -0.242 175.699 175.900 0.069 0.000 0.992 59 Y CA -0.834 57.328 58.100 0.102 0.000 1.100 59 Y CB 1.502 40.007 38.460 0.075 0.000 1.192 59 Y HN 0.582 nan 8.280 nan 0.000 0.458 60 D N 2.057 122.570 120.400 0.189 0.000 2.217 60 D HA 0.222 4.859 4.640 -0.004 0.000 0.248 60 D C -0.348 176.017 176.300 0.108 0.000 1.008 60 D CA -0.361 53.711 54.000 0.120 0.000 0.914 60 D CB 1.388 42.234 40.800 0.078 0.000 1.182 60 D HN 0.597 nan 8.370 nan 0.000 0.451 61 Q N -0.114 119.733 119.800 0.077 0.000 2.478 61 Q HA -0.156 4.181 4.340 -0.004 0.000 0.286 61 Q C -0.471 175.563 176.000 0.057 0.000 1.299 61 Q CA 0.339 56.177 55.803 0.058 0.000 0.826 61 Q CB -0.823 27.945 28.738 0.050 0.000 1.199 61 Q HN 0.395 nan 8.270 nan 0.000 0.451 62 I N 1.152 121.757 120.570 0.059 0.000 2.395 62 I HA 0.246 4.413 4.170 -0.004 0.000 0.289 62 I C 0.970 177.102 176.117 0.025 0.000 1.023 62 I CA -0.378 60.946 61.300 0.039 0.000 1.350 62 I CB 0.817 38.838 38.000 0.034 0.000 1.409 62 I HN 0.165 nan 8.210 nan 0.000 0.507 63 I N 7.208 127.787 120.570 0.015 0.000 2.416 63 I HA 0.312 4.479 4.170 -0.004 0.000 0.288 63 I C 0.110 176.231 176.117 0.007 0.000 1.051 63 I CA 0.152 61.460 61.300 0.013 0.000 1.375 63 I CB 0.817 38.823 38.000 0.010 0.000 1.407 63 I HN 0.443 nan 8.210 nan 0.000 0.516 64 I N 5.923 126.501 120.570 0.013 0.000 2.692 64 I HA 0.348 4.515 4.170 -0.004 0.000 0.293 64 I C -1.076 175.053 176.117 0.022 0.000 1.200 64 I CA -0.371 60.936 61.300 0.012 0.000 1.036 64 I CB 2.032 40.039 38.000 0.011 0.000 1.258 64 I HN 0.579 nan 8.210 nan 0.000 0.421 65 E N 7.167 127.380 120.200 0.021 0.000 2.179 65 E HA 0.540 4.888 4.350 -0.004 0.000 0.275 65 E C -1.225 175.401 176.600 0.043 0.000 0.945 65 E CA -0.652 55.769 56.400 0.035 0.000 0.792 65 E CB 2.526 32.241 29.700 0.026 0.000 1.125 65 E HN 0.428 nan 8.360 nan 0.000 0.397 66 I N 2.318 122.929 120.570 0.069 0.000 2.420 66 I HA 0.278 4.446 4.170 -0.004 0.000 0.282 66 I C 0.204 176.379 176.117 0.097 0.000 1.019 66 I CA -0.293 61.042 61.300 0.059 0.000 1.130 66 I CB 1.619 39.640 38.000 0.035 0.000 1.262 66 I HN 0.742 nan 8.210 nan 0.000 0.454 67 A N 4.754 127.621 122.820 0.079 0.000 2.783 67 A HA -0.097 4.220 4.320 -0.004 0.000 0.292 67 A C 1.515 179.211 177.584 0.187 0.000 1.495 67 A CA 1.058 53.160 52.037 0.109 0.000 0.787 67 A CB -1.868 17.183 19.000 0.084 0.000 1.017 67 A HN 1.848 nan 8.150 nan 0.000 0.516 68 G N -2.764 106.106 108.800 0.116 0.000 2.176 68 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.253 68 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.253 68 G C -0.083 174.804 174.900 -0.021 0.000 0.979 68 G CA 0.996 46.122 45.100 0.044 0.000 0.641 68 G HN 1.711 nan 8.290 nan 0.000 0.530 69 H N 0.871 119.944 119.070 0.004 0.000 2.467 69 H HA 0.583 5.137 4.556 -0.004 0.000 0.326 69 H C 0.409 175.739 175.328 0.004 0.000 1.094 69 H CA -0.251 55.800 56.048 0.004 0.000 1.253 69 H CB 0.979 30.744 29.762 0.005 0.000 1.439 69 H HN 0.219 nan 8.280 nan 0.000 0.479 70 K N 2.065 122.512 120.400 0.079 0.000 2.205 70 K HA 0.682 5.000 4.320 -0.004 0.000 0.279 70 K C -0.526 176.110 176.600 0.059 0.000 1.027 70 K CA -0.591 55.727 56.287 0.050 0.000 0.932 70 K CB 1.385 33.897 32.500 0.020 0.000 1.032 70 K HN 0.634 nan 8.250 nan 0.000 0.466 71 A N 3.359 126.207 122.820 0.046 0.000 2.515 71 A HA 0.776 5.094 4.320 -0.004 0.000 0.296 71 A C -1.036 176.567 177.584 0.030 0.000 1.094 71 A CA -0.869 51.192 52.037 0.039 0.000 0.718 71 A CB 1.071 20.094 19.000 0.038 0.000 1.307 71 A HN 0.692 nan 8.150 nan 0.000 0.408 72 I N 0.973 121.560 120.570 0.029 0.000 2.529 72 I HA 0.634 4.802 4.170 -0.004 0.000 0.284 72 I C 0.327 176.463 176.117 0.032 0.000 1.088 72 I CA -0.157 61.160 61.300 0.029 0.000 1.062 72 I CB 1.957 39.972 38.000 0.026 0.000 1.218 72 I HN 1.017 nan 8.210 nan 0.000 0.442 73 G N 3.260 112.082 108.800 0.037 0.000 2.428 73 G HA2 0.348 4.305 3.960 -0.004 0.000 0.305 73 G HA3 0.348 4.305 3.960 -0.004 0.000 0.305 73 G C -1.282 173.651 174.900 0.054 0.000 1.260 73 G CA -0.453 44.672 45.100 0.042 0.000 0.853 73 G HN 0.278 nan 8.290 nan 0.000 0.480 74 T N 0.436 115.024 114.554 0.056 0.000 2.832 74 T HA 0.522 4.870 4.350 -0.004 0.000 0.296 74 T C -0.253 174.492 174.700 0.076 0.000 0.968 74 T CA 0.033 62.178 62.100 0.075 0.000 1.107 74 T CB 1.274 70.181 68.868 0.066 0.000 0.916 74 T HN 0.542 nan 8.240 nan 0.000 0.517 75 V N 5.176 125.154 119.914 0.107 0.000 2.531 75 V HA 0.432 4.550 4.120 -0.004 0.000 0.301 75 V C -0.222 175.960 176.094 0.147 0.000 1.034 75 V CA -0.907 61.450 62.300 0.096 0.000 0.865 75 V CB 1.651 33.511 31.823 0.061 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 5.018 126.301 121.223 0.099 0.000 2.307 76 L HA 0.691 5.029 4.340 -0.004 0.000 0.282 76 L C -0.620 176.293 176.870 0.072 0.000 1.051 76 L CA -0.758 54.140 54.840 0.097 0.000 0.804 76 L CB 1.742 43.837 42.059 0.061 0.000 1.197 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 V N 2.035 121.992 119.914 0.072 0.000 2.487 77 V HA 0.941 5.058 4.120 -0.004 0.000 0.298 77 V C 0.351 176.424 176.094 -0.035 0.000 1.028 77 V CA -0.207 62.102 62.300 0.014 0.000 0.860 77 V CB 1.322 33.160 31.823 0.024 0.000 0.991 77 V HN 1.029 nan 8.190 nan 0.000 0.427 78 G N 5.149 113.927 108.800 -0.036 0.000 2.325 78 G HA2 0.403 4.360 3.960 -0.004 0.000 0.295 78 G HA3 0.403 4.360 3.960 -0.004 0.000 0.295 78 G C -3.133 171.751 174.900 -0.028 0.000 1.274 78 G CA -0.451 44.623 45.100 -0.043 0.000 0.857 78 G HN 0.389 nan 8.290 nan 0.000 0.499 79 P HA 0.199 nan 4.420 nan 0.000 0.218 79 P C 0.270 177.562 177.300 -0.013 0.000 1.793 79 P CA 0.222 63.312 63.100 -0.016 0.000 0.941 79 P CB -0.107 31.587 31.700 -0.011 0.000 1.919 80 T N 1.715 116.261 114.554 -0.014 0.000 2.919 80 T HA 0.193 4.540 4.350 -0.004 0.000 0.302 80 T C -1.254 173.437 174.700 -0.015 0.000 1.031 80 T CA -1.418 60.674 62.100 -0.014 0.000 1.127 80 T CB 0.446 69.307 68.868 -0.012 0.000 0.952 80 T HN 0.017 nan 8.240 nan 0.000 0.540 81 P HA 0.050 nan 4.420 nan 0.000 0.220 81 P C -0.173 177.118 177.300 -0.015 0.000 1.148 81 P CA 0.640 63.731 63.100 -0.016 0.000 0.803 81 P CB 0.007 31.696 31.700 -0.018 0.000 0.782 82 V N -5.273 114.632 119.914 -0.015 0.000 3.087 82 V HA 0.498 4.616 4.120 -0.004 0.000 0.306 82 V C -1.011 175.075 176.094 -0.012 0.000 1.187 82 V CA -1.453 60.839 62.300 -0.013 0.000 0.999 82 V CB 1.864 33.679 31.823 -0.013 0.000 1.049 82 V HN -0.273 nan 8.190 nan 0.000 0.431 83 N N 3.559 122.252 118.700 -0.011 0.000 2.468 83 N HA 0.502 5.239 4.740 -0.004 0.000 0.265 83 N C -0.317 175.188 175.510 -0.009 0.000 1.199 83 N CA 0.141 53.185 53.050 -0.010 0.000 0.928 83 N CB 0.928 39.409 38.487 -0.010 0.000 1.059 83 N HN 0.969 nan 8.380 nan 0.000 0.467 84 I N -0.958 119.608 120.570 -0.007 0.000 2.545 84 I HA 0.491 4.659 4.170 -0.004 0.000 0.292 84 I C -0.838 175.277 176.117 -0.003 0.000 1.040 84 I CA -0.987 60.309 61.300 -0.007 0.000 1.068 84 I CB 1.783 39.778 38.000 -0.009 0.000 1.251 84 I HN 0.045 nan 8.210 nan 0.000 0.424 85 I N 5.367 125.935 120.570 -0.004 0.000 2.297 85 I HA 0.482 4.650 4.170 -0.004 0.000 0.291 85 I C 0.904 177.019 176.117 -0.003 0.000 1.033 85 I CA 0.056 61.355 61.300 -0.002 0.000 1.253 85 I CB 0.477 38.474 38.000 -0.004 0.000 1.396 85 I HN 0.888 nan 8.210 nan 0.000 0.476 86 G N 5.732 114.533 108.800 0.002 0.000 2.568 86 G HA2 0.404 4.361 3.960 -0.004 0.000 0.293 86 G HA3 0.404 4.361 3.960 -0.004 0.000 0.293 86 G C 0.845 175.746 174.900 0.003 0.000 1.347 86 G CA -0.531 44.570 45.100 0.002 0.000 1.039 86 G HN 0.549 nan 8.290 nan 0.000 0.523 87 R N 0.151 120.653 120.500 0.004 0.000 2.152 87 R HA -0.123 4.215 4.340 -0.004 0.000 0.232 87 R C 2.413 178.718 176.300 0.007 0.000 1.117 87 R CA 1.371 57.473 56.100 0.004 0.000 0.981 87 R CB -0.177 30.126 30.300 0.005 0.000 0.870 87 R HN 0.693 nan 8.270 nan 0.000 0.451 88 N N 1.340 120.047 118.700 0.012 0.000 2.149 88 N HA -0.202 4.535 4.740 -0.004 0.000 0.188 88 N C 1.545 177.064 175.510 0.014 0.000 1.019 88 N CA 1.545 54.604 53.050 0.016 0.000 0.857 88 N CB -0.296 38.204 38.487 0.022 0.000 0.997 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.243 120.988 121.223 0.012 0.000 2.408 89 L HA 0.214 4.551 4.340 -0.004 0.000 0.215 89 L C 2.462 179.333 176.870 0.000 0.000 1.081 89 L CA -0.003 54.844 54.840 0.011 0.000 0.840 89 L CB -0.175 41.892 42.059 0.013 0.000 1.002 89 L HN -0.009 nan 8.230 nan 0.000 0.468 90 L N 0.282 121.501 121.223 -0.006 0.000 2.079 90 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 90 L C 2.838 179.698 176.870 -0.018 0.000 1.081 90 L CA 2.025 56.853 54.840 -0.019 0.000 0.752 90 L CB -1.027 41.021 42.059 -0.018 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.509 111.041 114.554 -0.006 0.000 2.833 91 T HA -0.226 4.121 4.350 -0.004 0.000 0.269 91 T C 1.757 176.458 174.700 0.002 0.000 1.054 91 T CA 0.982 63.081 62.100 -0.003 0.000 1.135 91 T CB -0.284 68.586 68.868 0.003 0.000 0.869 91 T HN 0.383 nan 8.240 nan 0.000 0.466 92 Q N 0.851 120.655 119.800 0.007 0.000 2.224 92 Q HA 0.090 4.428 4.340 -0.004 0.000 0.203 92 Q C 2.295 178.308 176.000 0.023 0.000 0.970 92 Q CA 1.296 57.109 55.803 0.018 0.000 0.865 92 Q CB -0.377 28.376 28.738 0.024 0.000 0.922 92 Q HN 0.861 nan 8.270 nan 0.000 0.445 93 I N -4.375 116.195 120.570 -0.000 0.000 3.883 93 I HA 0.371 4.539 4.170 -0.004 0.000 0.326 93 I C 0.781 176.864 176.117 -0.057 0.000 1.283 93 I CA 0.472 61.758 61.300 -0.023 0.000 1.161 93 I CB 0.175 38.114 38.000 -0.102 0.000 1.012 93 I HN 0.114 nan 8.210 nan 0.000 0.421 94 G N 1.846 110.629 108.800 -0.029 0.000 2.160 94 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.244 94 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.244 94 G C 0.302 175.177 174.900 -0.042 0.000 1.022 94 G CA 0.022 45.108 45.100 -0.022 0.000 0.741 94 G HN 0.936 nan 8.290 nan 0.000 0.508 95 A N 0.093 122.882 122.820 -0.053 0.000 2.388 95 A HA 0.854 5.171 4.320 -0.004 0.000 0.257 95 A C 0.785 178.353 177.584 -0.026 0.000 1.095 95 A CA 1.013 53.020 52.037 -0.050 0.000 0.791 95 A CB 0.593 19.559 19.000 -0.056 0.000 1.029 95 A HN 1.855 nan 8.150 nan 0.000 0.489 96 T N -0.206 114.335 114.554 -0.020 0.000 2.906 96 T HA 0.600 4.947 4.350 -0.004 0.000 0.295 96 T C -0.741 173.961 174.700 0.003 0.000 1.075 96 T CA -0.724 61.370 62.100 -0.009 0.000 1.005 96 T CB 1.085 69.945 68.868 -0.013 0.000 1.136 96 T HN 0.630 nan 8.240 nan 0.000 0.498 97 L N 2.049 123.285 121.223 0.021 0.000 2.307 97 L HA 0.598 4.936 4.340 -0.004 0.000 0.282 97 L C -0.644 176.265 176.870 0.065 0.000 1.051 97 L CA -0.299 54.578 54.840 0.061 0.000 0.804 97 L CB 0.773 42.886 42.059 0.090 0.000 1.197 97 L HN 0.750 nan 8.230 nan 0.000 0.431 98 N N 5.111 123.871 118.700 0.100 0.000 2.310 98 N HA 0.620 5.358 4.740 -0.004 0.000 0.292 98 N C -1.406 174.211 175.510 0.179 0.000 1.049 98 N CA -0.195 52.879 53.050 0.041 0.000 0.849 98 N CB 2.313 40.807 38.487 0.012 0.000 1.532 98 N HN 0.497 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574