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 2avm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVIEEMSLPG RWKPKMIGGI 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.591 120.405 119.800 0.024 0.000 2.322 2 Q HA 0.688 5.025 4.340 -0.004 0.000 0.265 2 Q C -1.149 174.869 176.000 0.030 0.000 0.985 2 Q CA -0.669 55.149 55.803 0.025 0.000 0.849 2 Q CB 1.109 29.867 28.738 0.034 0.000 1.274 2 Q HN 0.373 nan 8.270 nan 0.000 0.449 3 I N 3.922 124.506 120.570 0.022 0.000 2.382 3 I HA 0.272 4.440 4.170 -0.004 0.000 0.286 3 I C 0.456 176.587 176.117 0.024 0.000 1.002 3 I CA -0.722 60.593 61.300 0.025 0.000 1.135 3 I CB 1.791 39.796 38.000 0.008 0.000 1.288 3 I HN 0.708 nan 8.210 nan 0.000 0.448 4 T N 3.416 118.003 114.554 0.056 0.000 2.788 4 T HA 0.494 4.841 4.350 -0.004 0.000 0.280 4 T C 0.459 175.136 174.700 -0.039 0.000 0.984 4 T CA -0.511 61.612 62.100 0.038 0.000 0.972 4 T CB 1.295 70.293 68.868 0.217 0.000 1.039 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.621 120.463 121.223 -0.232 0.000 3.122 5 L HA 0.336 4.674 4.340 -0.004 0.000 0.274 5 L C 1.100 177.798 176.870 -0.287 0.000 1.222 5 L CA -0.550 54.141 54.840 -0.249 0.000 1.028 5 L CB -0.087 41.804 42.059 -0.279 0.000 1.386 5 L HN 0.750 nan 8.230 nan 0.000 0.578 6 W N 1.131 122.425 121.300 -0.011 0.000 2.402 6 W HA -0.036 4.622 4.660 -0.004 0.000 0.286 6 W C 1.044 177.557 176.519 -0.011 0.000 1.221 6 W CA 0.403 57.741 57.345 -0.011 0.000 1.257 6 W CB 0.051 29.506 29.460 -0.008 0.000 1.120 6 W HN -0.025 nan 8.180 nan 0.000 0.551 7 K N -0.099 120.404 120.400 0.171 0.000 2.306 7 K HA 0.436 4.753 4.320 -0.004 0.000 0.236 7 K C -0.102 176.521 176.600 0.038 0.000 1.013 7 K CA -1.178 55.164 56.287 0.092 0.000 0.857 7 K CB 1.430 33.984 32.500 0.090 0.000 1.214 7 K HN -0.344 nan 8.250 nan 0.000 0.449 8 R N 2.073 122.586 120.500 0.022 0.000 2.585 8 R HA 0.020 4.358 4.340 -0.004 0.000 0.275 8 R C -1.950 174.353 176.300 0.005 0.000 1.018 8 R CA -0.954 55.148 56.100 0.003 0.000 1.072 8 R CB 0.010 30.311 30.300 0.001 0.000 0.953 8 R HN 0.316 nan 8.270 nan 0.000 0.419 9 P HA 0.076 nan 4.420 nan 0.000 0.231 9 P C -0.746 176.553 177.300 -0.002 0.000 1.811 9 P CA 0.135 63.233 63.100 -0.004 0.000 1.051 9 P CB 0.108 31.799 31.700 -0.015 0.000 1.951 10 L N 2.749 123.974 121.223 0.004 0.000 2.326 10 L HA 0.442 4.779 4.340 -0.004 0.000 0.278 10 L C 0.932 177.806 176.870 0.006 0.000 1.092 10 L CA -0.710 54.133 54.840 0.003 0.000 0.810 10 L CB 1.413 43.475 42.059 0.005 0.000 1.153 10 L HN 0.112 nan 8.230 nan 0.000 0.439 11 V N -0.678 119.239 119.914 0.005 0.000 3.102 11 V HA 0.624 4.742 4.120 -0.004 0.000 0.312 11 V C -0.117 175.983 176.094 0.010 0.000 1.135 11 V CA -0.650 61.655 62.300 0.010 0.000 1.022 11 V CB 1.937 33.765 31.823 0.009 0.000 1.056 11 V HN 0.637 nan 8.190 nan 0.000 0.436 12 T N 4.037 118.600 114.554 0.014 0.000 2.806 12 T HA 0.680 5.027 4.350 -0.004 0.000 0.290 12 T C 0.025 174.734 174.700 0.015 0.000 0.966 12 T CA 0.036 62.144 62.100 0.012 0.000 1.060 12 T CB 0.672 69.548 68.868 0.013 0.000 0.927 12 T HN 0.937 nan 8.240 nan 0.000 0.485 13 I N -0.267 120.309 120.570 0.009 0.000 2.910 13 I HA 0.793 4.960 4.170 -0.004 0.000 0.310 13 I C -0.582 175.538 176.117 0.005 0.000 1.043 13 I CA -1.258 60.048 61.300 0.010 0.000 1.053 13 I CB 2.053 40.056 38.000 0.005 0.000 1.242 13 I HN 0.371 nan 8.210 nan 0.000 0.452 14 K N 4.447 124.850 120.400 0.005 0.000 2.463 14 K HA 0.736 5.053 4.320 -0.004 0.000 0.255 14 K C -1.809 174.787 176.600 -0.006 0.000 0.942 14 K CA -0.513 55.773 56.287 -0.002 0.000 0.814 14 K CB 1.717 34.217 32.500 0.001 0.000 1.122 14 K HN 0.762 nan 8.250 nan 0.000 0.425 15 I N 2.506 123.066 120.570 -0.016 0.000 2.644 15 I HA 0.273 4.440 4.170 -0.004 0.000 0.291 15 I C 0.546 176.643 176.117 -0.034 0.000 1.180 15 I CA -0.750 60.534 61.300 -0.026 0.000 1.040 15 I CB 2.264 40.242 38.000 -0.036 0.000 1.255 15 I HN 0.907 nan 8.210 nan 0.000 0.422 16 G N 3.799 112.577 108.800 -0.037 0.000 2.258 16 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.274 16 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.274 16 G C 1.006 175.889 174.900 -0.028 0.000 1.021 16 G CA 0.687 45.763 45.100 -0.040 0.000 0.798 16 G HN 1.772 nan 8.290 nan 0.000 0.507 17 G N -2.413 106.375 108.800 -0.020 0.000 2.184 17 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.264 17 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.264 17 G C 0.177 175.068 174.900 -0.014 0.000 0.975 17 G CA 1.124 46.216 45.100 -0.014 0.000 0.642 17 G HN 1.149 nan 8.290 nan 0.000 0.536 18 Q N -0.348 119.441 119.800 -0.017 0.000 2.342 18 Q HA 0.647 4.984 4.340 -0.004 0.000 0.267 18 Q C 0.344 176.337 176.000 -0.013 0.000 1.038 18 Q CA -0.620 55.173 55.803 -0.016 0.000 0.832 18 Q CB 1.895 30.620 28.738 -0.020 0.000 1.323 18 Q HN 0.395 nan 8.270 nan 0.000 0.448 19 L N 2.015 123.233 121.223 -0.009 0.000 2.326 19 L HA 0.458 4.795 4.340 -0.004 0.000 0.278 19 L C 0.288 177.153 176.870 -0.008 0.000 1.092 19 L CA -0.072 54.764 54.840 -0.006 0.000 0.810 19 L CB 0.548 42.605 42.059 -0.003 0.000 1.153 19 L HN 0.322 nan 8.230 nan 0.000 0.439 20 K N 2.040 122.436 120.400 -0.007 0.000 2.482 20 K HA 0.462 4.780 4.320 -0.004 0.000 0.257 20 K C -1.201 175.396 176.600 -0.004 0.000 0.969 20 K CA -1.056 55.227 56.287 -0.008 0.000 0.842 20 K CB 2.346 34.838 32.500 -0.013 0.000 1.359 20 K HN 0.331 nan 8.250 nan 0.000 0.441 21 E N 0.829 121.026 120.200 -0.005 0.000 2.266 21 E HA 0.576 4.924 4.350 -0.004 0.000 0.277 21 E C -0.944 175.654 176.600 -0.005 0.000 1.018 21 E CA -0.412 55.987 56.400 -0.003 0.000 0.840 21 E CB 1.867 31.566 29.700 -0.002 0.000 1.082 21 E HN 0.673 nan 8.360 nan 0.000 0.395 22 A N 2.219 125.037 122.820 -0.003 0.000 2.587 22 A HA 0.560 4.878 4.320 -0.004 0.000 0.293 22 A C -1.592 175.989 177.584 -0.006 0.000 1.087 22 A CA -0.710 51.324 52.037 -0.005 0.000 0.692 22 A CB 1.227 20.223 19.000 -0.005 0.000 1.291 22 A HN 0.402 nan 8.150 nan 0.000 0.407 23 L N 1.566 122.784 121.223 -0.008 0.000 2.272 23 L HA 0.567 4.905 4.340 -0.004 0.000 0.289 23 L C -0.514 176.348 176.870 -0.013 0.000 1.032 23 L CA -0.302 54.532 54.840 -0.011 0.000 0.810 23 L CB 0.557 42.608 42.059 -0.013 0.000 1.205 23 L HN 0.556 nan 8.230 nan 0.000 0.422 24 I N 4.945 125.506 120.570 -0.015 0.000 2.581 24 I HA 0.077 4.244 4.170 -0.004 0.000 0.285 24 I C -0.251 175.854 176.117 -0.020 0.000 1.129 24 I CA 0.454 61.743 61.300 -0.018 0.000 1.397 24 I CB 0.217 38.204 38.000 -0.022 0.000 1.399 24 I HN 0.572 nan 8.210 nan 0.000 0.537 25 D N 5.107 125.496 120.400 -0.019 0.000 2.408 25 D HA 0.101 4.738 4.640 -0.004 0.000 0.261 25 D C 1.129 177.419 176.300 -0.017 0.000 1.190 25 D CA -0.392 53.596 54.000 -0.020 0.000 0.910 25 D CB 1.147 41.936 40.800 -0.018 0.000 1.097 25 D HN 0.619 nan 8.370 nan 0.000 0.522 26 T N -0.562 113.981 114.554 -0.018 0.000 3.007 26 T HA -0.012 4.336 4.350 -0.004 0.000 0.270 26 T C 1.695 176.388 174.700 -0.011 0.000 1.107 26 T CA 0.789 62.881 62.100 -0.012 0.000 1.118 26 T CB 0.037 68.900 68.868 -0.010 0.000 0.889 26 T HN 0.282 nan 8.240 nan 0.000 0.506 27 G N 0.596 109.386 108.800 -0.017 0.000 3.088 27 G HA2 0.509 4.466 3.960 -0.004 0.000 0.212 27 G HA3 0.509 4.466 3.960 -0.004 0.000 0.212 27 G C 0.349 175.240 174.900 -0.016 0.000 1.173 27 G CA 0.004 45.093 45.100 -0.018 0.000 0.779 27 G HN 0.830 nan 8.290 nan 0.000 0.540 28 A N 0.233 123.046 122.820 -0.012 0.000 2.303 28 A HA 0.547 4.865 4.320 -0.004 0.000 0.320 28 A C 0.642 178.226 177.584 -0.001 0.000 1.192 28 A CA -0.521 51.511 52.037 -0.008 0.000 0.821 28 A CB 1.030 20.024 19.000 -0.009 0.000 1.188 28 A HN 0.035 nan 8.150 nan 0.000 0.492 29 D N 0.905 121.308 120.400 0.004 0.000 2.144 29 D HA -0.053 4.584 4.640 -0.004 0.000 0.199 29 D C 0.047 176.355 176.300 0.013 0.000 0.984 29 D CA 1.621 55.628 54.000 0.011 0.000 0.834 29 D CB 0.261 41.071 40.800 0.017 0.000 0.955 29 D HN 0.638 nan 8.370 nan 0.000 0.465 30 D N -0.777 119.632 120.400 0.014 0.000 2.450 30 D HA 0.267 4.905 4.640 -0.004 0.000 0.238 30 D C -0.426 175.883 176.300 0.015 0.000 1.020 30 D CA -0.370 53.641 54.000 0.020 0.000 1.010 30 D CB 1.605 42.422 40.800 0.027 0.000 1.342 30 D HN -0.266 nan 8.370 nan 0.000 0.530 31 T N 0.573 115.139 114.554 0.020 0.000 2.767 31 T HA 0.469 4.816 4.350 -0.004 0.000 0.288 31 T C -0.188 174.523 174.700 0.019 0.000 0.963 31 T CA -0.484 61.626 62.100 0.016 0.000 1.019 31 T CB 0.885 69.764 68.868 0.018 0.000 0.923 31 T HN 0.055 nan 8.240 nan 0.000 0.468 32 V N 5.356 125.275 119.914 0.009 0.000 2.525 32 V HA 0.540 4.657 4.120 -0.004 0.000 0.299 32 V C -0.642 175.451 176.094 -0.002 0.000 1.034 32 V CA -0.945 61.359 62.300 0.008 0.000 0.863 32 V CB 1.639 33.464 31.823 0.003 0.000 0.999 32 V HN 0.713 nan 8.190 nan 0.000 0.423 33 I N 2.377 122.944 120.570 -0.005 0.000 2.646 33 I HA 0.491 4.659 4.170 -0.004 0.000 0.299 33 I C 0.554 176.657 176.117 -0.023 0.000 1.036 33 I CA -0.803 60.488 61.300 -0.016 0.000 1.074 33 I CB 2.134 40.120 38.000 -0.023 0.000 1.258 33 I HN 0.689 nan 8.210 nan 0.000 0.430 34 E N 1.744 121.928 120.200 -0.026 0.000 2.442 34 E HA -0.047 4.300 4.350 -0.004 0.000 0.260 34 E C -0.173 176.402 176.600 -0.041 0.000 1.148 34 E CA -0.199 56.183 56.400 -0.030 0.000 0.976 34 E CB 0.479 30.163 29.700 -0.026 0.000 0.967 34 E HN 0.352 nan 8.360 nan 0.000 0.454 35 E N 1.936 122.110 120.200 -0.043 0.000 2.765 35 E HA -0.066 4.281 4.350 -0.004 0.000 0.256 35 E C -0.635 175.931 176.600 -0.058 0.000 0.935 35 E CA 0.945 57.313 56.400 -0.054 0.000 0.954 35 E CB 0.009 29.681 29.700 -0.047 0.000 0.908 35 E HN 0.442 nan 8.360 nan 0.000 0.500 36 M N 1.328 120.881 119.600 -0.078 0.000 2.949 36 M HA 0.395 4.872 4.480 -0.004 0.000 0.270 36 M C -0.976 175.252 176.300 -0.119 0.000 1.221 36 M CA -0.988 54.260 55.300 -0.086 0.000 0.818 36 M CB 1.572 34.117 32.600 -0.091 0.000 1.635 36 M HN 0.226 nan 8.290 nan 0.000 0.492 37 S N 1.151 116.784 115.700 -0.112 0.000 2.480 37 S HA 0.785 5.253 4.470 -0.004 0.000 0.286 37 S C -1.050 173.427 174.600 -0.206 0.000 1.180 37 S CA -0.609 57.515 58.200 -0.126 0.000 1.075 37 S CB 0.377 63.538 63.200 -0.065 0.000 0.996 37 S HN 0.637 nan 8.310 nan 0.000 0.487 38 L N 5.100 126.117 121.223 -0.344 0.000 2.354 38 L HA 0.643 4.980 4.340 -0.004 0.000 0.264 38 L C -2.032 174.708 176.870 -0.218 0.000 1.008 38 L CA -2.280 52.299 54.840 -0.436 0.000 0.819 38 L CB 2.362 43.844 42.059 -0.961 0.000 1.339 38 L HN 0.568 nan 8.230 nan 0.000 0.420 39 P HA 0.442 nan 4.420 nan 0.000 0.279 39 P C -0.056 177.356 177.300 0.186 0.000 1.252 39 P CA 0.156 63.288 63.100 0.052 0.000 0.811 39 P CB 1.379 33.097 31.700 0.031 0.000 1.035 40 G N 0.910 109.824 108.800 0.191 0.000 2.698 40 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.225 40 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.225 40 G C -0.747 174.312 174.900 0.264 0.000 1.345 40 G CA -0.786 44.435 45.100 0.202 0.000 0.871 40 G HN 0.720 nan 8.290 nan 0.000 0.540 41 R N -0.104 120.492 120.500 0.161 0.000 2.500 41 R HA 0.539 4.877 4.340 -0.004 0.000 0.275 41 R C 0.414 176.732 176.300 0.030 0.000 1.051 41 R CA 0.076 56.215 56.100 0.064 0.000 1.088 41 R CB 0.844 31.120 30.300 -0.040 0.000 1.063 41 R HN 0.712 nan 8.270 nan 0.000 0.511 42 W N 1.016 122.159 121.300 -0.263 0.000 2.820 42 W HA 0.578 5.234 4.660 -0.005 0.000 0.350 42 W C -1.231 175.137 176.519 -0.252 0.000 1.116 42 W CA -1.037 56.020 57.345 -0.481 0.000 1.146 42 W CB 0.715 29.618 29.460 -0.928 0.000 1.433 42 W HN 0.301 nan 8.180 nan 0.000 0.561 43 K N 1.875 122.290 120.400 0.025 0.000 2.328 43 K HA 0.481 4.798 4.320 -0.004 0.000 0.246 43 K C -2.479 174.233 176.600 0.186 0.000 0.955 43 K CA -1.737 54.527 56.287 -0.038 0.000 0.817 43 K CB 2.682 35.167 32.500 -0.025 0.000 1.208 43 K HN 0.092 nan 8.250 nan 0.000 0.432 44 P HA 0.216 nan 4.420 nan 0.000 0.282 44 P C -1.404 175.972 177.300 0.127 0.000 1.249 44 P CA -0.375 62.854 63.100 0.215 0.000 0.806 44 P CB 1.097 32.870 31.700 0.122 0.000 0.984 45 K N 1.836 122.312 120.400 0.126 0.000 2.542 45 K HA 0.538 4.856 4.320 -0.004 0.000 0.259 45 K C -1.384 175.267 176.600 0.085 0.000 0.932 45 K CA -0.890 55.448 56.287 0.085 0.000 0.820 45 K CB 1.800 34.346 32.500 0.076 0.000 1.345 45 K HN 0.301 nan 8.250 nan 0.000 0.432 46 M N 5.870 125.519 119.600 0.081 0.000 2.238 46 M HA 0.507 4.984 4.480 -0.004 0.000 0.350 46 M C -1.048 175.340 176.300 0.148 0.000 1.138 46 M CA -0.637 54.729 55.300 0.109 0.000 1.040 46 M CB 0.929 33.577 32.600 0.080 0.000 1.639 46 M HN 0.548 nan 8.290 nan 0.000 0.451 47 I N 0.898 121.571 120.570 0.172 0.000 2.892 47 I HA 1.046 5.213 4.170 -0.004 0.000 0.306 47 I C -0.286 175.922 176.117 0.151 0.000 1.078 47 I CA -1.008 60.382 61.300 0.151 0.000 1.032 47 I CB 2.277 40.318 38.000 0.068 0.000 1.229 47 I HN 0.686 nan 8.210 nan 0.000 0.435 48 G N 1.087 109.889 108.800 0.004 0.000 2.482 48 G HA2 0.765 4.723 3.960 -0.004 0.000 0.317 48 G HA3 0.765 4.723 3.960 -0.004 0.000 0.317 48 G C -0.810 173.923 174.900 -0.278 0.000 1.241 48 G CA -0.602 44.253 45.100 -0.408 0.000 0.967 48 G HN 1.101 nan 8.290 nan 0.000 0.482 49 G N -0.302 108.292 108.800 -0.343 0.000 3.021 49 G HA2 0.437 4.395 3.960 -0.004 0.000 0.290 49 G HA3 0.437 4.395 3.960 -0.004 0.000 0.290 49 G C 0.576 175.352 174.900 -0.208 0.000 1.291 49 G CA -0.353 44.624 45.100 -0.204 0.000 0.834 49 G HN 0.608 nan 8.290 nan 0.000 0.564 50 I N 0.675 121.165 120.570 -0.134 0.000 2.264 50 I HA 0.008 4.175 4.170 -0.004 0.000 0.248 50 I C 2.335 178.385 176.117 -0.112 0.000 1.111 50 I CA 2.484 63.720 61.300 -0.106 0.000 1.382 50 I CB -0.207 37.751 38.000 -0.070 0.000 1.060 50 I HN 0.479 nan 8.210 nan 0.000 0.418 51 G N -1.225 107.503 108.800 -0.119 0.000 2.986 51 G HA2 0.531 4.488 3.960 -0.004 0.000 0.213 51 G HA3 0.531 4.488 3.960 -0.004 0.000 0.213 51 G C 0.674 175.507 174.900 -0.112 0.000 1.156 51 G CA 0.440 45.484 45.100 -0.093 0.000 0.763 51 G HN 0.829 nan 8.290 nan 0.000 0.547 52 G N -0.827 107.834 108.800 -0.232 0.000 2.278 52 G HA2 0.241 4.199 3.960 -0.004 0.000 0.265 52 G HA3 0.241 4.199 3.960 -0.004 0.000 0.265 52 G C -1.385 173.192 174.900 -0.539 0.000 1.329 52 G CA -1.080 43.840 45.100 -0.299 0.000 1.017 52 G HN 0.155 nan 8.290 nan 0.000 0.472 53 F N 0.864 120.815 119.950 0.003 0.000 2.492 53 F HA 0.822 5.349 4.527 -0.000 0.000 0.327 53 F C 0.898 176.701 175.800 0.005 0.000 1.079 53 F CA -0.598 57.405 58.000 0.005 0.000 0.967 53 F CB 1.959 40.963 39.000 0.006 0.000 1.169 53 F HN 0.628 nan 8.300 nan 0.000 0.472 54 I N -1.041 119.623 120.570 0.155 0.000 2.828 54 I HA 0.576 4.744 4.170 -0.004 0.000 0.302 54 I C -1.427 174.750 176.117 0.100 0.000 1.101 54 I CA -1.225 60.133 61.300 0.097 0.000 1.031 54 I CB 2.406 40.430 38.000 0.041 0.000 1.231 54 I HN 0.429 nan 8.210 nan 0.000 0.427 55 K N 4.039 124.482 120.400 0.072 0.000 2.205 55 K HA 0.631 4.949 4.320 -0.004 0.000 0.279 55 K C -0.494 176.124 176.600 0.029 0.000 1.027 55 K CA -0.694 55.630 56.287 0.063 0.000 0.932 55 K CB 2.017 34.555 32.500 0.064 0.000 1.032 55 K HN 0.614 nan 8.250 nan 0.000 0.466 56 V N -0.666 119.265 119.914 0.030 0.000 3.160 56 V HA 0.551 4.669 4.120 -0.004 0.000 0.310 56 V C -0.794 175.273 176.094 -0.045 0.000 1.181 56 V CA -1.440 60.849 62.300 -0.019 0.000 1.047 56 V CB 1.900 33.727 31.823 0.007 0.000 1.068 56 V HN 0.695 nan 8.190 nan 0.000 0.441 57 R N 1.481 121.880 120.500 -0.169 0.000 2.294 57 R HA 0.485 4.822 4.340 -0.004 0.000 0.319 57 R C -0.672 175.589 176.300 -0.066 0.000 0.984 57 R CA -0.416 55.509 56.100 -0.291 0.000 0.861 57 R CB 1.721 31.499 30.300 -0.870 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.416 123.227 119.800 0.019 0.000 2.331 58 Q HA 0.212 4.550 4.340 -0.004 0.000 0.257 58 Q C -1.473 174.483 176.000 -0.074 0.000 0.957 58 Q CA -0.461 55.363 55.803 0.035 0.000 0.923 58 Q CB 0.732 29.510 28.738 0.066 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.321 122.685 120.300 0.106 0.000 2.352 59 Y HA 0.329 4.877 4.550 -0.003 0.000 0.339 59 Y C -0.237 175.704 175.900 0.067 0.000 0.992 59 Y CA -0.827 57.333 58.100 0.100 0.000 1.100 59 Y CB 1.516 40.019 38.460 0.071 0.000 1.192 59 Y HN 0.582 nan 8.280 nan 0.000 0.458 60 D N 1.804 122.317 120.400 0.188 0.000 2.217 60 D HA 0.172 4.809 4.640 -0.004 0.000 0.248 60 D C -0.194 176.171 176.300 0.108 0.000 1.008 60 D CA -0.420 53.652 54.000 0.119 0.000 0.914 60 D CB 1.506 42.353 40.800 0.078 0.000 1.182 60 D HN 0.620 nan 8.370 nan 0.000 0.451 61 Q N 0.092 119.938 119.800 0.077 0.000 2.468 61 Q HA -0.163 4.174 4.340 -0.004 0.000 0.289 61 Q C -0.811 175.223 176.000 0.057 0.000 1.299 61 Q CA 0.239 56.077 55.803 0.059 0.000 0.838 61 Q CB -0.574 28.195 28.738 0.053 0.000 1.195 61 Q HN 0.364 nan 8.270 nan 0.000 0.456 62 I N 1.403 122.008 120.570 0.059 0.000 2.395 62 I HA 0.223 4.390 4.170 -0.004 0.000 0.289 62 I C 0.960 177.092 176.117 0.025 0.000 1.023 62 I CA -0.289 61.034 61.300 0.039 0.000 1.350 62 I CB 0.853 38.873 38.000 0.033 0.000 1.409 62 I HN 0.192 nan 8.210 nan 0.000 0.507 63 I N 7.248 127.827 120.570 0.015 0.000 2.471 63 I HA 0.263 4.431 4.170 -0.004 0.000 0.286 63 I C 0.159 176.280 176.117 0.007 0.000 1.079 63 I CA 0.297 61.605 61.300 0.012 0.000 1.398 63 I CB 0.643 38.649 38.000 0.009 0.000 1.403 63 I HN 0.448 nan 8.210 nan 0.000 0.530 64 I N 5.979 126.556 120.570 0.012 0.000 2.752 64 I HA 0.363 4.530 4.170 -0.004 0.000 0.295 64 I C -1.119 175.010 176.117 0.020 0.000 1.219 64 I CA -0.401 60.905 61.300 0.011 0.000 1.030 64 I CB 2.099 40.105 38.000 0.010 0.000 1.259 64 I HN 0.572 nan 8.210 nan 0.000 0.423 65 E N 7.051 127.264 120.200 0.021 0.000 2.179 65 E HA 0.544 4.891 4.350 -0.004 0.000 0.275 65 E C -1.241 175.384 176.600 0.042 0.000 0.945 65 E CA -0.652 55.769 56.400 0.035 0.000 0.792 65 E CB 2.592 32.309 29.700 0.027 0.000 1.125 65 E HN 0.426 nan 8.360 nan 0.000 0.397 66 I N 2.351 122.961 120.570 0.067 0.000 2.420 66 I HA 0.291 4.458 4.170 -0.004 0.000 0.282 66 I C 0.211 176.385 176.117 0.095 0.000 1.019 66 I CA -0.363 60.970 61.300 0.056 0.000 1.130 66 I CB 1.561 39.579 38.000 0.031 0.000 1.262 66 I HN 0.743 nan 8.210 nan 0.000 0.454 67 A N 4.769 127.635 122.820 0.077 0.000 2.783 67 A HA -0.102 4.215 4.320 -0.004 0.000 0.292 67 A C 1.535 179.231 177.584 0.187 0.000 1.495 67 A CA 1.059 53.160 52.037 0.106 0.000 0.787 67 A CB -1.832 17.215 19.000 0.079 0.000 1.017 67 A HN 1.813 nan 8.150 nan 0.000 0.516 68 G N -2.676 106.194 108.800 0.117 0.000 2.199 68 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.254 68 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.254 68 G C -0.060 174.837 174.900 -0.005 0.000 0.982 68 G CA 0.957 46.086 45.100 0.049 0.000 0.632 68 G HN 1.693 nan 8.290 nan 0.000 0.529 69 H N 0.998 120.070 119.070 0.003 0.000 2.489 69 H HA 0.586 5.140 4.556 -0.004 0.000 0.322 69 H C 0.454 175.784 175.328 0.004 0.000 1.091 69 H CA -0.179 55.871 56.048 0.004 0.000 1.291 69 H CB 0.951 30.715 29.762 0.005 0.000 1.436 69 H HN 0.234 nan 8.280 nan 0.000 0.480 70 K N 2.013 122.459 120.400 0.078 0.000 2.249 70 K HA 0.655 4.972 4.320 -0.004 0.000 0.280 70 K C -0.483 176.152 176.600 0.058 0.000 1.033 70 K CA -0.500 55.816 56.287 0.049 0.000 0.946 70 K CB 1.190 33.702 32.500 0.020 0.000 1.005 70 K HN 0.657 nan 8.250 nan 0.000 0.469 71 A N 3.328 126.174 122.820 0.044 0.000 2.515 71 A HA 0.763 5.080 4.320 -0.004 0.000 0.296 71 A C -1.101 176.500 177.584 0.029 0.000 1.094 71 A CA -0.851 51.209 52.037 0.037 0.000 0.718 71 A CB 1.082 20.104 19.000 0.037 0.000 1.307 71 A HN 0.681 nan 8.150 nan 0.000 0.408 72 I N 1.037 121.624 120.570 0.028 0.000 2.529 72 I HA 0.626 4.794 4.170 -0.004 0.000 0.284 72 I C 0.331 176.466 176.117 0.031 0.000 1.088 72 I CA -0.144 61.172 61.300 0.028 0.000 1.062 72 I CB 1.902 39.918 38.000 0.026 0.000 1.218 72 I HN 1.011 nan 8.210 nan 0.000 0.442 73 G N 3.263 112.085 108.800 0.036 0.000 2.494 73 G HA2 0.351 4.308 3.960 -0.004 0.000 0.308 73 G HA3 0.351 4.308 3.960 -0.004 0.000 0.308 73 G C -1.245 173.687 174.900 0.054 0.000 1.263 73 G CA -0.443 44.682 45.100 0.041 0.000 0.840 73 G HN 0.267 nan 8.290 nan 0.000 0.479 74 T N 0.421 115.008 114.554 0.056 0.000 2.851 74 T HA 0.511 4.859 4.350 -0.004 0.000 0.298 74 T C -0.218 174.527 174.700 0.074 0.000 0.977 74 T CA 0.064 62.208 62.100 0.074 0.000 1.126 74 T CB 1.245 70.152 68.868 0.064 0.000 0.916 74 T HN 0.539 nan 8.240 nan 0.000 0.529 75 V N 5.115 125.093 119.914 0.106 0.000 2.531 75 V HA 0.430 4.548 4.120 -0.004 0.000 0.301 75 V C -0.193 175.986 176.094 0.141 0.000 1.034 75 V CA -0.915 61.441 62.300 0.094 0.000 0.865 75 V CB 1.659 33.519 31.823 0.061 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 4.929 126.208 121.223 0.094 0.000 2.307 76 L HA 0.694 5.032 4.340 -0.004 0.000 0.282 76 L C -0.623 176.286 176.870 0.066 0.000 1.051 76 L CA -0.746 54.147 54.840 0.089 0.000 0.804 76 L CB 1.738 43.830 42.059 0.054 0.000 1.197 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 1.965 121.917 119.914 0.063 0.000 2.487 77 V HA 0.944 5.061 4.120 -0.004 0.000 0.298 77 V C 0.333 176.403 176.094 -0.040 0.000 1.028 77 V CA -0.210 62.096 62.300 0.010 0.000 0.860 77 V CB 1.358 33.194 31.823 0.023 0.000 0.991 77 V HN 1.033 nan 8.190 nan 0.000 0.427 78 G N 5.124 113.900 108.800 -0.040 0.000 2.325 78 G HA2 0.379 4.337 3.960 -0.004 0.000 0.295 78 G HA3 0.379 4.337 3.960 -0.004 0.000 0.295 78 G C -3.147 171.734 174.900 -0.031 0.000 1.274 78 G CA -0.442 44.630 45.100 -0.047 0.000 0.857 78 G HN 0.396 nan 8.290 nan 0.000 0.499 79 P HA 0.201 nan 4.420 nan 0.000 0.218 79 P C 0.228 177.518 177.300 -0.016 0.000 1.793 79 P CA 0.288 63.377 63.100 -0.019 0.000 0.941 79 P CB -0.059 31.633 31.700 -0.014 0.000 1.919 80 T N 2.153 116.696 114.554 -0.018 0.000 2.913 80 T HA 0.237 4.584 4.350 -0.004 0.000 0.297 80 T C -1.085 173.604 174.700 -0.019 0.000 1.029 80 T CA -1.750 60.339 62.100 -0.018 0.000 1.104 80 T CB 0.605 69.463 68.868 -0.017 0.000 0.964 80 T HN 0.076 nan 8.240 nan 0.000 0.532 81 P HA 0.099 nan 4.420 nan 0.000 0.225 81 P C 0.140 177.430 177.300 -0.017 0.000 1.156 81 P CA 0.539 63.628 63.100 -0.018 0.000 0.787 81 P CB -0.091 31.597 31.700 -0.019 0.000 0.802 82 V N -3.322 116.582 119.914 -0.017 0.000 2.932 82 V HA 0.532 4.649 4.120 -0.004 0.000 0.307 82 V C -1.064 175.021 176.094 -0.015 0.000 1.147 82 V CA -1.364 60.927 62.300 -0.015 0.000 0.951 82 V CB 1.858 33.672 31.823 -0.015 0.000 1.031 82 V HN -0.236 nan 8.190 nan 0.000 0.426 83 N N 4.508 123.200 118.700 -0.014 0.000 2.468 83 N HA 0.473 5.210 4.740 -0.004 0.000 0.265 83 N C -0.265 175.238 175.510 -0.011 0.000 1.199 83 N CA 0.258 53.301 53.050 -0.013 0.000 0.928 83 N CB 0.954 39.433 38.487 -0.012 0.000 1.059 83 N HN 0.981 nan 8.380 nan 0.000 0.467 84 I N -1.056 119.508 120.570 -0.010 0.000 2.545 84 I HA 0.495 4.662 4.170 -0.004 0.000 0.292 84 I C -0.850 175.264 176.117 -0.006 0.000 1.040 84 I CA -0.998 60.297 61.300 -0.010 0.000 1.068 84 I CB 1.812 39.805 38.000 -0.012 0.000 1.251 84 I HN 0.046 nan 8.210 nan 0.000 0.424 85 I N 5.214 125.780 120.570 -0.007 0.000 2.307 85 I HA 0.508 4.676 4.170 -0.004 0.000 0.289 85 I C 0.855 176.968 176.117 -0.006 0.000 1.021 85 I CA 0.005 61.303 61.300 -0.004 0.000 1.224 85 I CB 0.502 38.498 38.000 -0.006 0.000 1.376 85 I HN 0.891 nan 8.210 nan 0.000 0.470 86 G N 5.640 114.439 108.800 -0.001 0.000 2.642 86 G HA2 0.428 4.385 3.960 -0.004 0.000 0.291 86 G HA3 0.428 4.385 3.960 -0.004 0.000 0.291 86 G C 0.811 175.711 174.900 0.001 0.000 1.345 86 G CA -0.544 44.556 45.100 -0.001 0.000 1.043 86 G HN 0.546 nan 8.290 nan 0.000 0.528 87 R N 0.130 120.631 120.500 0.002 0.000 2.152 87 R HA -0.120 4.218 4.340 -0.004 0.000 0.232 87 R C 2.394 178.698 176.300 0.006 0.000 1.117 87 R CA 1.354 57.455 56.100 0.002 0.000 0.981 87 R CB -0.158 30.144 30.300 0.003 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.354 120.060 118.700 0.011 0.000 2.149 88 N HA -0.199 4.539 4.740 -0.004 0.000 0.188 88 N C 1.542 177.060 175.510 0.014 0.000 1.019 88 N CA 1.506 54.565 53.050 0.015 0.000 0.857 88 N CB -0.269 38.230 38.487 0.021 0.000 0.997 88 N HN 0.297 nan 8.380 nan 0.000 0.426 89 L N -0.180 121.050 121.223 0.011 0.000 2.408 89 L HA 0.209 4.546 4.340 -0.004 0.000 0.215 89 L C 2.448 179.318 176.870 0.001 0.000 1.081 89 L CA 0.012 54.859 54.840 0.011 0.000 0.840 89 L CB -0.160 41.907 42.059 0.013 0.000 1.002 89 L HN -0.004 nan 8.230 nan 0.000 0.468 90 L N 0.199 121.418 121.223 -0.006 0.000 2.083 90 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 90 L C 2.820 179.681 176.870 -0.016 0.000 1.083 90 L CA 1.905 56.734 54.840 -0.018 0.000 0.752 90 L CB -0.979 41.069 42.059 -0.019 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.545 111.006 114.554 -0.005 0.000 2.867 91 T HA -0.211 4.137 4.350 -0.004 0.000 0.268 91 T C 1.748 176.450 174.700 0.004 0.000 1.057 91 T CA 0.904 63.004 62.100 -0.001 0.000 1.136 91 T CB -0.241 68.629 68.868 0.003 0.000 0.874 91 T HN 0.382 nan 8.240 nan 0.000 0.466 92 Q N 0.865 120.670 119.800 0.009 0.000 2.224 92 Q HA 0.092 4.430 4.340 -0.004 0.000 0.203 92 Q C 2.305 178.320 176.000 0.025 0.000 0.970 92 Q CA 1.336 57.150 55.803 0.019 0.000 0.865 92 Q CB -0.371 28.382 28.738 0.024 0.000 0.922 92 Q HN 0.857 nan 8.270 nan 0.000 0.445 93 I N -4.354 116.221 120.570 0.008 0.000 3.883 93 I HA 0.376 4.543 4.170 -0.004 0.000 0.326 93 I C 0.810 176.906 176.117 -0.034 0.000 1.283 93 I CA 0.490 61.789 61.300 -0.002 0.000 1.161 93 I CB 0.176 38.134 38.000 -0.069 0.000 1.012 93 I HN 0.132 nan 8.210 nan 0.000 0.421 94 G N 1.825 110.614 108.800 -0.018 0.000 2.147 94 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.244 94 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.244 94 G C 0.355 175.234 174.900 -0.035 0.000 1.005 94 G CA 0.039 45.129 45.100 -0.016 0.000 0.713 94 G HN 0.942 nan 8.290 nan 0.000 0.515 95 A N 0.141 122.932 122.820 -0.048 0.000 2.440 95 A HA 0.798 5.115 4.320 -0.004 0.000 0.251 95 A C 0.830 178.398 177.584 -0.027 0.000 1.089 95 A CA 1.159 53.166 52.037 -0.049 0.000 0.779 95 A CB 0.474 19.440 19.000 -0.057 0.000 1.022 95 A HN 1.867 nan 8.150 nan 0.000 0.492 96 T N 0.057 114.598 114.554 -0.021 0.000 2.901 96 T HA 0.679 5.026 4.350 -0.004 0.000 0.293 96 T C -0.491 174.210 174.700 0.001 0.000 1.084 96 T CA -0.740 61.354 62.100 -0.010 0.000 1.008 96 T CB 0.864 69.724 68.868 -0.013 0.000 1.170 96 T HN 0.430 nan 8.240 nan 0.000 0.509 97 L N 1.972 123.205 121.223 0.016 0.000 2.325 97 L HA 0.568 4.906 4.340 -0.004 0.000 0.279 97 L C 0.082 176.983 176.870 0.052 0.000 1.054 97 L CA -0.828 54.042 54.840 0.051 0.000 0.804 97 L CB 1.043 43.156 42.059 0.091 0.000 1.200 97 L HN 0.689 nan 8.230 nan 0.000 0.436 98 N N 3.375 122.126 118.700 0.085 0.000 2.260 98 N HA 0.629 5.367 4.740 -0.004 0.000 0.293 98 N C -1.288 174.326 175.510 0.173 0.000 1.058 98 N CA -0.326 52.748 53.050 0.040 0.000 0.824 98 N CB 2.808 41.303 38.487 0.013 0.000 1.551 98 N HN 0.392 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.005 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 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574