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 3em3_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPIEICGHK VIGTVLVGPT 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 1.271 121.081 119.800 0.016 0.000 2.307 2 Q HA 0.705 5.059 4.340 0.023 0.000 0.262 2 Q C -1.197 174.811 176.000 0.014 0.000 0.961 2 Q CA -0.577 55.233 55.803 0.011 0.000 0.882 2 Q CB 0.941 29.688 28.738 0.015 0.000 1.264 2 Q HN 0.397 nan 8.270 nan 0.000 0.446 3 I N 3.075 123.647 120.570 0.004 0.000 2.406 3 I HA 0.288 4.471 4.170 0.023 0.000 0.290 3 I C 0.055 176.163 176.117 -0.016 0.000 0.999 3 I CA -0.689 60.613 61.300 0.004 0.000 1.124 3 I CB 2.119 40.120 38.000 0.000 0.000 1.289 3 I HN 0.593 nan 8.210 nan 0.000 0.441 4 T N 5.828 120.377 114.554 -0.008 0.000 2.902 4 T HA 0.519 4.883 4.350 0.023 0.000 0.280 4 T C 0.693 175.333 174.700 -0.099 0.000 0.992 4 T CA -0.279 61.778 62.100 -0.073 0.000 1.015 4 T CB 0.914 69.787 68.868 0.008 0.000 1.044 4 T HN 0.434 nan 8.240 nan 0.000 0.520 5 L N 1.608 122.678 121.223 -0.255 0.000 2.910 5 L HA 0.274 4.628 4.340 0.023 0.000 0.252 5 L C 1.107 177.895 176.870 -0.136 0.000 1.195 5 L CA -0.288 54.443 54.840 -0.181 0.000 1.003 5 L CB 0.030 41.973 42.059 -0.193 0.000 1.328 5 L HN 0.771 nan 8.230 nan 0.000 0.540 6 W N 1.685 122.980 121.300 -0.009 0.000 2.363 6 W HA -0.142 4.532 4.660 0.023 0.000 0.296 6 W C 1.652 178.166 176.519 -0.010 0.000 1.212 6 W CA 0.837 58.176 57.345 -0.010 0.000 1.260 6 W CB 0.009 29.465 29.460 -0.007 0.000 1.131 6 W HN 0.085 nan 8.180 nan 0.000 0.530 7 K N 0.819 121.357 120.400 0.230 0.000 2.313 7 K HA 0.535 4.869 4.320 0.023 0.000 0.235 7 K C -0.288 176.352 176.600 0.067 0.000 1.035 7 K CA -1.019 55.343 56.287 0.124 0.000 0.868 7 K CB 0.217 32.781 32.500 0.107 0.000 1.232 7 K HN -0.058 nan 8.250 nan 0.000 0.459 8 R N 1.851 122.377 120.500 0.043 0.000 2.522 8 R HA 0.103 4.457 4.340 0.023 0.000 0.284 8 R C -1.895 174.416 176.300 0.019 0.000 1.032 8 R CA -1.167 54.945 56.100 0.021 0.000 1.049 8 R CB 0.397 30.706 30.300 0.015 0.000 0.956 8 R HN 0.504 nan 8.270 nan 0.000 0.422 9 P HA 0.042 nan 4.420 nan 0.000 0.249 9 P C -0.760 176.543 177.300 0.005 0.000 1.737 9 P CA 0.299 63.402 63.100 0.005 0.000 1.128 9 P CB 0.144 31.840 31.700 -0.007 0.000 1.942 10 L N 3.473 124.703 121.223 0.011 0.000 2.307 10 L HA 0.538 4.891 4.340 0.023 0.000 0.282 10 L C 0.777 177.654 176.870 0.010 0.000 1.051 10 L CA -0.827 54.019 54.840 0.009 0.000 0.804 10 L CB 1.762 43.827 42.059 0.010 0.000 1.197 10 L HN 0.134 nan 8.230 nan 0.000 0.431 11 V N -0.671 119.248 119.914 0.008 0.000 3.130 11 V HA 0.582 4.716 4.120 0.023 0.000 0.310 11 V C -0.262 175.838 176.094 0.010 0.000 1.158 11 V CA -0.647 61.660 62.300 0.011 0.000 1.029 11 V CB 1.979 33.809 31.823 0.011 0.000 1.057 11 V HN 0.614 nan 8.190 nan 0.000 0.436 12 T N 3.844 118.406 114.554 0.013 0.000 2.771 12 T HA 0.696 5.060 4.350 0.023 0.000 0.291 12 T C -0.073 174.635 174.700 0.014 0.000 0.954 12 T CA 0.105 62.211 62.100 0.011 0.000 1.045 12 T CB 0.353 69.228 68.868 0.011 0.000 0.917 12 T HN 0.904 nan 8.240 nan 0.000 0.484 13 I N -0.787 119.788 120.570 0.009 0.000 2.693 13 I HA 0.954 5.138 4.170 0.023 0.000 0.303 13 I C 0.006 176.126 176.117 0.005 0.000 1.025 13 I CA -1.484 59.821 61.300 0.009 0.000 1.086 13 I CB 1.641 39.644 38.000 0.005 0.000 1.268 13 I HN 0.526 nan 8.210 nan 0.000 0.440 14 R N 5.267 125.771 120.500 0.006 0.000 2.480 14 R HA 0.816 5.170 4.340 0.023 0.000 0.306 14 R C -1.350 174.948 176.300 -0.003 0.000 0.958 14 R CA -0.605 55.495 56.100 0.000 0.000 0.861 14 R CB 1.535 31.837 30.300 0.003 0.000 1.171 14 R HN 0.803 nan 8.270 nan 0.000 0.445 15 I N 2.552 123.114 120.570 -0.013 0.000 2.478 15 I HA 0.662 4.845 4.170 0.023 0.000 0.287 15 I C 0.723 176.824 176.117 -0.025 0.000 1.042 15 I CA 0.789 62.077 61.300 -0.020 0.000 1.067 15 I CB 1.063 39.045 38.000 -0.030 0.000 1.233 15 I HN 1.265 nan 8.210 nan 0.000 0.431 16 G N 6.296 115.083 108.800 -0.021 0.000 2.596 16 G HA2 -0.317 3.657 3.960 0.023 0.000 0.295 16 G HA3 -0.317 3.657 3.960 0.023 0.000 0.295 16 G C 0.734 175.624 174.900 -0.016 0.000 1.240 16 G CA 0.336 45.423 45.100 -0.021 0.000 0.985 16 G HN 1.355 nan 8.290 nan 0.000 0.555 17 G N -0.296 108.494 108.800 -0.017 0.000 2.985 17 G HA2 0.386 4.360 3.960 0.023 0.000 0.209 17 G HA3 0.386 4.360 3.960 0.023 0.000 0.209 17 G C 0.625 175.517 174.900 -0.014 0.000 1.165 17 G CA 0.872 45.964 45.100 -0.013 0.000 0.776 17 G HN 0.563 nan 8.290 nan 0.000 0.541 18 Q N 0.026 119.815 119.800 -0.018 0.000 2.290 18 Q HA 0.569 4.923 4.340 0.023 0.000 0.259 18 Q C -0.408 175.583 176.000 -0.015 0.000 0.941 18 Q CA -0.281 55.511 55.803 -0.019 0.000 0.912 18 Q CB 1.669 30.390 28.738 -0.028 0.000 1.244 18 Q HN 0.199 nan 8.270 nan 0.000 0.441 19 L N 2.110 123.326 121.223 -0.011 0.000 2.307 19 L HA 0.692 5.046 4.340 0.023 0.000 0.284 19 L C -0.019 176.846 176.870 -0.008 0.000 1.023 19 L CA -0.663 54.173 54.840 -0.007 0.000 0.810 19 L CB 0.793 42.850 42.059 -0.004 0.000 1.231 19 L HN 0.536 nan 8.230 nan 0.000 0.423 20 K N 1.897 122.293 120.400 -0.007 0.000 2.477 20 K HA 0.792 5.125 4.320 0.023 0.000 0.255 20 K C -0.284 176.314 176.600 -0.003 0.000 0.952 20 K CA -0.299 55.984 56.287 -0.007 0.000 0.826 20 K CB 1.991 34.484 32.500 -0.012 0.000 1.331 20 K HN 0.909 nan 8.250 nan 0.000 0.437 21 E N 0.699 120.897 120.200 -0.003 0.000 2.283 21 E HA 0.601 4.964 4.350 0.023 0.000 0.278 21 E C -0.845 175.754 176.600 -0.002 0.000 1.027 21 E CA -0.530 55.870 56.400 -0.000 0.000 0.843 21 E CB 1.393 31.094 29.700 0.001 0.000 1.062 21 E HN 0.673 nan 8.360 nan 0.000 0.401 22 A N 1.908 124.727 122.820 -0.000 0.000 2.572 22 A HA 0.717 5.050 4.320 0.023 0.000 0.295 22 A C -0.780 176.803 177.584 -0.002 0.000 1.072 22 A CA -0.621 51.414 52.037 -0.002 0.000 0.691 22 A CB 1.238 20.236 19.000 -0.003 0.000 1.291 22 A HN 0.696 nan 8.150 nan 0.000 0.404 23 L N 1.671 122.891 121.223 -0.004 0.000 2.290 23 L HA 0.302 4.656 4.340 0.023 0.000 0.284 23 L C -0.517 176.348 176.870 -0.008 0.000 1.078 23 L CA -0.437 54.399 54.840 -0.006 0.000 0.815 23 L CB 0.922 42.976 42.059 -0.008 0.000 1.162 23 L HN 0.623 nan 8.230 nan 0.000 0.435 24 L N 4.267 125.484 121.223 -0.009 0.000 2.433 24 L HA 0.115 4.468 4.340 0.023 0.000 0.284 24 L C -0.222 176.639 176.870 -0.015 0.000 1.120 24 L CA 0.102 54.934 54.840 -0.013 0.000 0.879 24 L CB -0.049 42.001 42.059 -0.016 0.000 1.232 24 L HN 0.505 nan 8.230 nan 0.000 0.454 25 D N 1.851 122.243 120.400 -0.014 0.000 2.464 25 D HA 0.091 4.744 4.640 0.023 0.000 0.243 25 D C 1.296 177.587 176.300 -0.015 0.000 1.104 25 D CA -0.395 53.596 54.000 -0.016 0.000 0.883 25 D CB 1.309 42.100 40.800 -0.015 0.000 1.050 25 D HN 0.530 nan 8.370 nan 0.000 0.524 26 T N -0.332 114.212 114.554 -0.015 0.000 3.007 26 T HA -0.007 4.356 4.350 0.023 0.000 0.270 26 T C 1.737 176.430 174.700 -0.012 0.000 1.107 26 T CA 0.764 62.857 62.100 -0.011 0.000 1.118 26 T CB 0.027 68.890 68.868 -0.008 0.000 0.889 26 T HN 0.287 nan 8.240 nan 0.000 0.506 27 G N 0.673 109.463 108.800 -0.017 0.000 2.813 27 G HA2 0.476 4.450 3.960 0.023 0.000 0.209 27 G HA3 0.476 4.450 3.960 0.023 0.000 0.209 27 G C 0.479 175.366 174.900 -0.021 0.000 1.150 27 G CA 0.052 45.140 45.100 -0.020 0.000 0.785 27 G HN 0.822 nan 8.290 nan 0.000 0.535 28 A N 0.558 123.368 122.820 -0.018 0.000 2.260 28 A HA 0.523 4.857 4.320 0.023 0.000 0.314 28 A C 0.737 178.316 177.584 -0.008 0.000 1.257 28 A CA -0.473 51.554 52.037 -0.017 0.000 0.871 28 A CB 0.815 19.806 19.000 -0.015 0.000 1.166 28 A HN 0.044 nan 8.150 nan 0.000 0.522 29 D N 1.071 121.467 120.400 -0.006 0.000 2.104 29 D HA -0.078 4.576 4.640 0.023 0.000 0.194 29 D C 0.037 176.342 176.300 0.008 0.000 0.994 29 D CA 1.656 55.658 54.000 0.003 0.000 0.830 29 D CB 0.195 41.000 40.800 0.008 0.000 0.959 29 D HN 0.650 nan 8.370 nan 0.000 0.452 30 D N -0.447 119.959 120.400 0.010 0.000 2.419 30 D HA 0.226 4.880 4.640 0.023 0.000 0.234 30 D C -0.340 175.968 176.300 0.015 0.000 1.014 30 D CA -0.351 53.660 54.000 0.018 0.000 0.919 30 D CB 1.654 42.471 40.800 0.028 0.000 1.366 30 D HN -0.224 nan 8.370 nan 0.000 0.490 31 T N 0.616 115.182 114.554 0.020 0.000 2.851 31 T HA 0.387 4.751 4.350 0.023 0.000 0.298 31 T C 0.089 174.802 174.700 0.022 0.000 0.977 31 T CA -0.377 61.733 62.100 0.017 0.000 1.126 31 T CB 0.694 69.574 68.868 0.019 0.000 0.916 31 T HN 0.082 nan 8.240 nan 0.000 0.529 32 V N 5.002 124.924 119.914 0.012 0.000 2.577 32 V HA 0.566 4.699 4.120 0.023 0.000 0.303 32 V C -0.404 175.692 176.094 0.003 0.000 1.042 32 V CA -0.938 61.369 62.300 0.012 0.000 0.872 32 V CB 1.445 33.271 31.823 0.005 0.000 0.998 32 V HN 0.717 nan 8.190 nan 0.000 0.423 33 L N 2.094 123.318 121.223 0.001 0.000 2.341 33 L HA 0.846 5.200 4.340 0.023 0.000 0.267 33 L C 0.625 177.485 176.870 -0.016 0.000 1.009 33 L CA -0.740 54.093 54.840 -0.011 0.000 0.819 33 L CB 1.744 43.791 42.059 -0.019 0.000 1.323 33 L HN 0.815 nan 8.230 nan 0.000 0.425 34 E N 0.286 120.474 120.200 -0.020 0.000 2.392 34 E HA 0.440 4.803 4.350 0.023 0.000 0.259 34 E C 0.406 176.987 176.600 -0.032 0.000 1.108 34 E CA 0.055 56.442 56.400 -0.023 0.000 0.916 34 E CB 0.070 29.759 29.700 -0.019 0.000 0.989 34 E HN 0.759 nan 8.360 nan 0.000 0.432 35 E N 0.690 120.870 120.200 -0.034 0.000 3.695 35 E HA 0.219 4.583 4.350 0.023 0.000 0.267 35 E C 0.375 176.944 176.600 -0.052 0.000 0.810 35 E CA 1.549 57.923 56.400 -0.043 0.000 0.975 35 E CB -1.404 28.275 29.700 -0.035 0.000 0.880 35 E HN 1.387 nan 8.360 nan 0.000 0.570 36 M N -1.661 117.895 119.600 -0.072 0.000 2.471 36 M HA 0.628 5.122 4.480 0.023 0.000 0.284 36 M C -0.309 175.915 176.300 -0.126 0.000 1.203 36 M CA -0.146 55.100 55.300 -0.090 0.000 0.915 36 M CB 1.631 34.172 32.600 -0.098 0.000 1.734 36 M HN 0.540 nan 8.290 nan 0.000 0.485 37 N N 3.240 121.879 118.700 -0.101 0.000 3.322 37 N HA 0.558 5.312 4.740 0.023 0.000 0.290 37 N C -0.585 174.854 175.510 -0.119 0.000 1.297 37 N CA -0.443 52.561 53.050 -0.077 0.000 1.167 37 N CB -0.139 38.335 38.487 -0.021 0.000 1.434 37 N HN 0.629 nan 8.380 nan 0.000 0.526 38 L N 0.634 121.672 121.223 -0.308 0.000 2.483 38 L HA 0.303 4.656 4.340 0.023 0.000 0.275 38 L C -1.370 175.424 176.870 -0.127 0.000 1.220 38 L CA -1.261 53.345 54.840 -0.389 0.000 0.833 38 L CB 0.569 42.044 42.059 -0.974 0.000 1.102 38 L HN 0.426 nan 8.230 nan 0.000 0.490 39 P HA 0.430 nan 4.420 nan 0.000 0.278 39 P C -0.153 177.276 177.300 0.215 0.000 1.258 39 P CA 0.023 63.183 63.100 0.100 0.000 0.811 39 P CB 1.344 33.075 31.700 0.053 0.000 1.063 40 G N -1.682 107.250 108.800 0.220 0.000 2.661 40 G HA2 0.308 4.281 3.960 0.023 0.000 0.685 40 G HA3 0.308 4.281 3.960 0.023 0.000 0.685 40 G C -0.362 174.686 174.900 0.247 0.000 1.298 40 G CA -0.279 44.951 45.100 0.217 0.000 0.855 40 G HN 0.683 nan 8.290 nan 0.000 0.560 41 K N 0.058 120.520 120.400 0.105 0.000 2.276 41 K HA 0.643 4.977 4.320 0.023 0.000 0.259 41 K C 0.539 177.103 176.600 -0.060 0.000 1.001 41 K CA 0.905 57.160 56.287 -0.053 0.000 0.927 41 K CB 0.440 32.874 32.500 -0.110 0.000 0.969 41 K HN 1.889 nan 8.250 nan 0.000 0.490 42 W N -1.953 119.181 121.300 -0.276 0.000 3.033 42 W HA 0.707 5.378 4.660 0.018 0.000 0.336 42 W C -0.389 175.978 176.519 -0.252 0.000 1.173 42 W CA -0.958 56.103 57.345 -0.473 0.000 1.185 42 W CB 0.445 29.295 29.460 -1.018 0.000 1.425 42 W HN 0.813 nan 8.180 nan 0.000 0.536 43 K N 2.997 123.446 120.400 0.082 0.000 2.182 43 K HA 0.642 4.976 4.320 0.023 0.000 0.262 43 K C -2.774 174.023 176.600 0.329 0.000 0.957 43 K CA -1.691 54.648 56.287 0.087 0.000 0.842 43 K CB 0.614 33.124 32.500 0.017 0.000 1.099 43 K HN 0.361 nan 8.250 nan 0.000 0.438 44 P HA 0.316 nan 4.420 nan 0.000 0.272 44 P C -0.942 176.439 177.300 0.135 0.000 1.223 44 P CA -0.182 63.090 63.100 0.287 0.000 0.784 44 P CB 0.823 32.695 31.700 0.288 0.000 0.923 45 K N 1.587 122.045 120.400 0.097 0.000 2.575 45 K HA 0.564 4.897 4.320 0.023 0.000 0.279 45 K C -1.414 175.235 176.600 0.082 0.000 0.969 45 K CA -0.729 55.604 56.287 0.078 0.000 0.868 45 K CB 1.795 34.341 32.500 0.077 0.000 1.457 45 K HN 0.382 nan 8.250 nan 0.000 0.426 46 M N 4.544 124.203 119.600 0.099 0.000 2.321 46 M HA 0.484 4.978 4.480 0.023 0.000 0.315 46 M C -0.743 175.752 176.300 0.326 0.000 1.052 46 M CA -0.953 54.452 55.300 0.175 0.000 0.936 46 M CB 1.686 34.337 32.600 0.085 0.000 1.639 46 M HN 0.559 nan 8.290 nan 0.000 0.433 47 I N -0.425 120.356 120.570 0.351 0.000 2.608 47 I HA 0.913 5.097 4.170 0.023 0.000 0.295 47 I C -0.219 175.806 176.117 -0.153 0.000 1.049 47 I CA -0.809 60.604 61.300 0.189 0.000 1.063 47 I CB 2.085 40.118 38.000 0.055 0.000 1.248 47 I HN 0.667 nan 8.210 nan 0.000 0.424 48 G N 3.146 111.546 108.800 -0.668 0.000 2.335 48 G HA2 0.665 4.639 3.960 0.023 0.000 0.316 48 G HA3 0.665 4.639 3.960 0.023 0.000 0.316 48 G C -0.310 174.244 174.900 -0.576 0.000 1.129 48 G CA -0.423 43.836 45.100 -1.402 0.000 0.899 48 G HN 1.053 nan 8.290 nan 0.000 0.448 49 G N 0.633 109.175 108.800 -0.429 0.000 3.217 49 G HA2 0.427 4.401 3.960 0.023 0.000 0.213 49 G HA3 0.427 4.401 3.960 0.023 0.000 0.213 49 G C 0.743 175.538 174.900 -0.175 0.000 1.294 49 G CA -0.528 44.437 45.100 -0.225 0.000 0.987 49 G HN 0.523 nan 8.290 nan 0.000 0.584 50 L N 0.473 121.632 121.223 -0.106 0.000 1.994 50 L HA 0.125 4.478 4.340 0.023 0.000 0.208 50 L C 2.751 179.586 176.870 -0.058 0.000 1.071 50 L CA 2.759 57.556 54.840 -0.072 0.000 0.745 50 L CB -0.641 41.389 42.059 -0.049 0.000 0.892 50 L HN 0.568 nan 8.230 nan 0.000 0.431 51 G N -2.261 106.508 108.800 -0.051 0.000 2.712 51 G HA2 0.425 4.398 3.960 0.023 0.000 0.212 51 G HA3 0.425 4.398 3.960 0.023 0.000 0.212 51 G C 0.675 175.569 174.900 -0.012 0.000 1.142 51 G CA 0.573 45.658 45.100 -0.024 0.000 0.789 51 G HN 0.812 nan 8.290 nan 0.000 0.535 52 G N -1.105 107.666 108.800 -0.049 0.000 2.250 52 G HA2 0.173 4.147 3.960 0.023 0.000 0.252 52 G HA3 0.173 4.147 3.960 0.023 0.000 0.252 52 G C -1.106 173.734 174.900 -0.100 0.000 1.325 52 G CA -1.036 44.061 45.100 -0.005 0.000 1.091 52 G HN 0.113 nan 8.290 nan 0.000 0.476 53 F N 0.976 120.927 119.950 0.001 0.000 2.399 53 F HA 0.788 5.328 4.527 0.022 0.000 0.328 53 F C 1.095 176.895 175.800 0.000 0.000 1.084 53 F CA -0.235 57.766 58.000 0.002 0.000 1.053 53 F CB 1.619 40.621 39.000 0.003 0.000 1.209 53 F HN 0.598 nan 8.300 nan 0.000 0.502 54 I N -1.348 119.328 120.570 0.176 0.000 2.785 54 I HA 0.822 5.006 4.170 0.023 0.000 0.302 54 I C -0.626 175.560 176.117 0.115 0.000 1.069 54 I CA -1.249 60.116 61.300 0.108 0.000 1.045 54 I CB 1.486 39.513 38.000 0.044 0.000 1.236 54 I HN 0.495 nan 8.210 nan 0.000 0.429 55 K N 4.001 124.443 120.400 0.070 0.000 2.234 55 K HA 0.758 5.092 4.320 0.023 0.000 0.282 55 K C -0.494 176.116 176.600 0.018 0.000 1.039 55 K CA -0.060 56.257 56.287 0.050 0.000 0.928 55 K CB 1.036 33.554 32.500 0.030 0.000 1.039 55 K HN 1.063 nan 8.250 nan 0.000 0.470 56 V N -1.392 118.532 119.914 0.016 0.000 3.141 56 V HA 0.758 4.892 4.120 0.023 0.000 0.312 56 V C -0.576 175.486 176.094 -0.054 0.000 1.157 56 V CA -1.426 60.865 62.300 -0.016 0.000 1.041 56 V CB 2.022 33.855 31.823 0.017 0.000 1.071 56 V HN 0.846 nan 8.190 nan 0.000 0.441 57 R N 1.623 122.047 120.500 -0.126 0.000 2.338 57 R HA 0.509 4.862 4.340 0.023 0.000 0.317 57 R C -0.695 175.573 176.300 -0.054 0.000 0.968 57 R CA -0.468 55.503 56.100 -0.215 0.000 0.849 57 R CB 1.815 31.684 30.300 -0.720 0.000 1.128 57 R HN 0.887 nan 8.270 nan 0.000 0.448 58 Q N 3.208 123.008 119.800 -0.001 0.000 2.303 58 Q HA 0.218 4.571 4.340 0.023 0.000 0.257 58 Q C -1.471 174.518 176.000 -0.018 0.000 0.941 58 Q CA -0.430 55.404 55.803 0.051 0.000 0.931 58 Q CB 0.767 29.545 28.738 0.068 0.000 1.215 58 Q HN 0.537 nan 8.270 nan 0.000 0.437 59 Y N 2.487 122.858 120.300 0.119 0.000 2.341 59 Y HA 0.317 4.878 4.550 0.019 0.000 0.338 59 Y C -0.246 175.701 175.900 0.079 0.000 0.965 59 Y CA -0.827 57.345 58.100 0.121 0.000 1.108 59 Y CB 1.617 40.135 38.460 0.096 0.000 1.180 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 2.198 122.717 120.400 0.198 0.000 2.332 60 D HA 0.144 4.798 4.640 0.023 0.000 0.252 60 D C -0.351 176.017 176.300 0.113 0.000 1.050 60 D CA -0.356 53.719 54.000 0.125 0.000 0.970 60 D CB 0.994 41.842 40.800 0.081 0.000 1.141 60 D HN 0.550 nan 8.370 nan 0.000 0.485 61 Q N 0.141 119.988 119.800 0.079 0.000 2.417 61 Q HA -0.185 4.169 4.340 0.023 0.000 0.350 61 Q C -0.465 175.572 176.000 0.062 0.000 1.364 61 Q CA 0.485 56.324 55.803 0.061 0.000 1.024 61 Q CB -0.989 27.778 28.738 0.050 0.000 1.235 61 Q HN 0.324 nan 8.270 nan 0.000 0.388 62 I N 1.568 122.175 120.570 0.062 0.000 2.315 62 I HA 0.274 4.457 4.170 0.023 0.000 0.291 62 I C -1.926 174.207 176.117 0.027 0.000 1.006 62 I CA -2.643 58.682 61.300 0.042 0.000 1.265 62 I CB 0.754 38.776 38.000 0.037 0.000 1.387 62 I HN -0.032 nan 8.210 nan 0.000 0.475 63 P HA 0.296 nan 4.420 nan 0.000 0.276 63 P C -0.747 176.559 177.300 0.010 0.000 1.243 63 P CA -0.056 63.053 63.100 0.016 0.000 0.768 63 P CB 0.682 32.390 31.700 0.013 0.000 0.856 64 I N 1.875 122.454 120.570 0.016 0.000 2.545 64 I HA 0.386 4.570 4.170 0.023 0.000 0.292 64 I C 0.326 176.458 176.117 0.024 0.000 1.040 64 I CA -0.859 60.450 61.300 0.014 0.000 1.068 64 I CB 1.871 39.879 38.000 0.014 0.000 1.251 64 I HN 0.345 nan 8.210 nan 0.000 0.424 65 E N 5.889 126.103 120.200 0.023 0.000 2.151 65 E HA 0.627 4.990 4.350 0.023 0.000 0.275 65 E C -1.347 175.280 176.600 0.044 0.000 0.936 65 E CA -0.473 55.949 56.400 0.037 0.000 0.777 65 E CB 1.504 31.219 29.700 0.024 0.000 1.108 65 E HN 0.475 nan 8.360 nan 0.000 0.401 66 I N 4.263 124.877 120.570 0.074 0.000 2.439 66 I HA 0.168 4.352 4.170 0.023 0.000 0.285 66 I C -0.209 175.978 176.117 0.117 0.000 1.021 66 I CA -0.921 60.418 61.300 0.066 0.000 1.091 66 I CB 1.499 39.521 38.000 0.036 0.000 1.242 66 I HN 0.735 nan 8.210 nan 0.000 0.439 67 C N 5.361 124.716 119.300 0.092 0.000 3.886 67 C HA -0.166 4.308 4.460 0.023 0.000 0.295 67 C C 1.631 176.728 174.990 0.177 0.000 1.411 67 C CA 0.819 59.910 59.018 0.122 0.000 2.059 67 C CB -2.571 25.242 27.740 0.122 0.000 1.329 67 C HN 1.316 nan 8.230 nan 0.000 0.670 68 G N -1.079 107.775 108.800 0.090 0.000 2.179 68 G HA2 -0.243 3.731 3.960 0.023 0.000 0.260 68 G HA3 -0.243 3.731 3.960 0.023 0.000 0.260 68 G C -0.107 174.753 174.900 -0.067 0.000 0.977 68 G CA 0.527 45.628 45.100 0.001 0.000 0.641 68 G HN 0.872 nan 8.290 nan 0.000 0.533 69 H N 1.169 120.241 119.070 0.002 0.000 2.519 69 H HA 0.566 5.128 4.556 0.010 0.000 0.316 69 H C 0.661 175.991 175.328 0.003 0.000 1.065 69 H CA 0.259 56.308 56.048 0.003 0.000 1.264 69 H CB 1.233 30.997 29.762 0.003 0.000 1.413 69 H HN 0.552 nan 8.280 nan 0.000 0.465 70 K N 3.410 123.856 120.400 0.077 0.000 2.312 70 K HA 0.465 4.798 4.320 0.023 0.000 0.287 70 K C 0.262 176.901 176.600 0.065 0.000 1.062 70 K CA -0.431 55.888 56.287 0.053 0.000 0.934 70 K CB 0.075 32.589 32.500 0.023 0.000 1.027 70 K HN 0.517 nan 8.250 nan 0.000 0.478 71 V N -1.128 118.818 119.914 0.054 0.000 3.158 71 V HA 0.858 4.992 4.120 0.023 0.000 0.311 71 V C -0.312 175.801 176.094 0.032 0.000 1.181 71 V CA -1.109 61.217 62.300 0.043 0.000 1.054 71 V CB 1.915 33.762 31.823 0.040 0.000 1.085 71 V HN 0.905 nan 8.190 nan 0.000 0.446 72 I N 0.422 121.010 120.570 0.030 0.000 2.610 72 I HA 0.842 5.025 4.170 0.023 0.000 0.289 72 I C -0.154 175.982 176.117 0.031 0.000 1.163 72 I CA 0.403 61.720 61.300 0.029 0.000 1.044 72 I CB 1.454 39.471 38.000 0.028 0.000 1.251 72 I HN 1.323 nan 8.210 nan 0.000 0.424 73 G N 3.722 112.544 108.800 0.037 0.000 2.428 73 G HA2 0.254 4.228 3.960 0.023 0.000 0.305 73 G HA3 0.254 4.228 3.960 0.023 0.000 0.305 73 G C -1.312 173.622 174.900 0.057 0.000 1.260 73 G CA -0.521 44.605 45.100 0.042 0.000 0.853 73 G HN 0.416 nan 8.290 nan 0.000 0.480 74 T N 0.460 115.051 114.554 0.060 0.000 2.851 74 T HA 0.485 4.849 4.350 0.023 0.000 0.298 74 T C -0.173 174.577 174.700 0.083 0.000 0.977 74 T CA 0.117 62.267 62.100 0.082 0.000 1.126 74 T CB 1.189 70.100 68.868 0.072 0.000 0.916 74 T HN 0.538 nan 8.240 nan 0.000 0.529 75 V N 5.533 125.518 119.914 0.118 0.000 2.444 75 V HA 0.377 4.511 4.120 0.023 0.000 0.294 75 V C -0.034 176.155 176.094 0.158 0.000 1.022 75 V CA -0.857 61.504 62.300 0.102 0.000 0.850 75 V CB 1.460 33.319 31.823 0.060 0.000 0.992 75 V HN 0.723 nan 8.190 nan 0.000 0.426 76 L N 5.421 126.707 121.223 0.106 0.000 2.305 76 L HA 0.591 4.945 4.340 0.023 0.000 0.281 76 L C -0.515 176.407 176.870 0.088 0.000 1.085 76 L CA -0.563 54.340 54.840 0.105 0.000 0.813 76 L CB 1.531 43.628 42.059 0.064 0.000 1.157 76 L HN 0.338 nan 8.230 nan 0.000 0.436 77 V N 2.541 122.517 119.914 0.104 0.000 2.444 77 V HA 0.908 5.041 4.120 0.023 0.000 0.294 77 V C 0.383 176.473 176.094 -0.007 0.000 1.022 77 V CA -0.225 62.104 62.300 0.049 0.000 0.850 77 V CB 1.229 33.097 31.823 0.075 0.000 0.992 77 V HN 1.028 nan 8.190 nan 0.000 0.426 78 G N 5.214 114.003 108.800 -0.017 0.000 2.428 78 G HA2 0.443 4.417 3.960 0.023 0.000 0.305 78 G HA3 0.443 4.417 3.960 0.023 0.000 0.305 78 G C -3.059 171.829 174.900 -0.021 0.000 1.260 78 G CA -0.457 44.624 45.100 -0.031 0.000 0.853 78 G HN 0.375 nan 8.290 nan 0.000 0.480 79 P HA 0.186 nan 4.420 nan 0.000 0.228 79 P C 0.321 177.615 177.300 -0.010 0.000 1.748 79 P CA 0.220 63.312 63.100 -0.013 0.000 0.909 79 P CB -0.256 31.438 31.700 -0.010 0.000 1.882 80 T N 2.449 116.997 114.554 -0.011 0.000 2.901 80 T HA 0.155 4.519 4.350 0.023 0.000 0.301 80 T C -0.857 173.836 174.700 -0.012 0.000 1.012 80 T CA -1.361 60.731 62.100 -0.012 0.000 1.135 80 T CB 0.365 69.226 68.868 -0.012 0.000 0.936 80 T HN 0.111 nan 8.240 nan 0.000 0.539 81 P HA 0.088 nan 4.420 nan 0.000 0.223 81 P C 0.131 177.424 177.300 -0.010 0.000 1.151 81 P CA 0.466 63.560 63.100 -0.011 0.000 0.787 81 P CB 0.247 31.940 31.700 -0.011 0.000 0.788 82 V N -0.221 119.686 119.914 -0.011 0.000 2.808 82 V HA 0.270 4.404 4.120 0.023 0.000 0.308 82 V C -1.034 175.053 176.094 -0.010 0.000 1.099 82 V CA -1.112 61.182 62.300 -0.010 0.000 0.920 82 V CB 1.930 33.747 31.823 -0.010 0.000 1.014 82 V HN -0.106 nan 8.190 nan 0.000 0.425 83 N N 5.468 124.162 118.700 -0.009 0.000 2.454 83 N HA 0.382 5.136 4.740 0.023 0.000 0.260 83 N C -0.859 174.646 175.510 -0.008 0.000 1.218 83 N CA 0.217 53.261 53.050 -0.009 0.000 0.904 83 N CB 0.583 39.065 38.487 -0.009 0.000 1.065 83 N HN 0.518 nan 8.380 nan 0.000 0.462 84 I N 3.358 123.924 120.570 -0.007 0.000 2.466 84 I HA 0.269 4.453 4.170 0.023 0.000 0.289 84 I C -0.654 175.460 176.117 -0.004 0.000 1.026 84 I CA -0.723 60.573 61.300 -0.007 0.000 1.078 84 I CB 1.676 39.670 38.000 -0.010 0.000 1.249 84 I HN 0.332 nan 8.210 nan 0.000 0.429 85 I N 5.701 126.268 120.570 -0.005 0.000 2.291 85 I HA 0.349 4.532 4.170 0.023 0.000 0.290 85 I C 0.891 177.005 176.117 -0.005 0.000 1.050 85 I CA -0.008 61.290 61.300 -0.004 0.000 1.245 85 I CB 0.351 38.348 38.000 -0.006 0.000 1.405 85 I HN 0.596 nan 8.210 nan 0.000 0.478 86 G N 5.637 114.436 108.800 -0.002 0.000 2.535 86 G HA2 0.367 4.340 3.960 0.023 0.000 0.303 86 G HA3 0.367 4.340 3.960 0.023 0.000 0.303 86 G C 0.930 175.829 174.900 -0.002 0.000 1.237 86 G CA -0.539 44.559 45.100 -0.002 0.000 0.986 86 G HN 0.563 nan 8.290 nan 0.000 0.494 87 R N 0.132 120.631 120.500 -0.002 0.000 2.105 87 R HA -0.162 4.192 4.340 0.023 0.000 0.239 87 R C 2.474 178.774 176.300 0.001 0.000 1.135 87 R CA 1.551 57.650 56.100 -0.002 0.000 0.967 87 R CB -0.240 30.059 30.300 -0.001 0.000 0.861 87 R HN 0.745 nan 8.270 nan 0.000 0.442 88 N N 1.338 120.042 118.700 0.006 0.000 2.192 88 N HA -0.212 4.541 4.740 0.023 0.000 0.188 88 N C 1.531 177.047 175.510 0.010 0.000 1.013 88 N CA 1.576 54.633 53.050 0.011 0.000 0.863 88 N CB -0.253 38.245 38.487 0.019 0.000 0.990 88 N HN 0.315 nan 8.380 nan 0.000 0.430 89 L N -0.236 120.990 121.223 0.006 0.000 2.408 89 L HA 0.193 4.547 4.340 0.023 0.000 0.215 89 L C 2.456 179.320 176.870 -0.010 0.000 1.081 89 L CA 0.027 54.868 54.840 0.003 0.000 0.840 89 L CB -0.138 41.925 42.059 0.006 0.000 1.002 89 L HN 0.011 nan 8.230 nan 0.000 0.468 90 L N 0.098 121.312 121.223 -0.015 0.000 2.083 90 L HA -0.178 4.176 4.340 0.023 0.000 0.209 90 L C 2.822 179.674 176.870 -0.031 0.000 1.083 90 L CA 1.892 56.715 54.840 -0.028 0.000 0.752 90 L CB -1.007 41.038 42.059 -0.024 0.000 0.899 90 L HN 0.424 nan 8.230 nan 0.000 0.433 91 T N -3.103 111.441 114.554 -0.018 0.000 2.759 91 T HA -0.261 4.103 4.350 0.023 0.000 0.269 91 T C 1.753 176.444 174.700 -0.015 0.000 1.042 91 T CA 1.160 63.251 62.100 -0.015 0.000 1.140 91 T CB -0.360 68.505 68.868 -0.005 0.000 0.864 91 T HN 0.391 nan 8.240 nan 0.000 0.455 92 Q N 0.909 120.703 119.800 -0.010 0.000 2.291 92 Q HA 0.105 4.459 4.340 0.023 0.000 0.205 92 Q C 2.266 178.260 176.000 -0.010 0.000 0.970 92 Q CA 1.176 56.978 55.803 -0.001 0.000 0.876 92 Q CB -0.436 28.308 28.738 0.011 0.000 0.935 92 Q HN 0.867 nan 8.270 nan 0.000 0.455 93 I N -4.478 116.060 120.570 -0.054 0.000 3.875 93 I HA 0.381 4.565 4.170 0.023 0.000 0.329 93 I C 0.827 176.855 176.117 -0.148 0.000 1.295 93 I CA 0.404 61.618 61.300 -0.143 0.000 1.129 93 I CB 0.178 38.015 38.000 -0.273 0.000 1.008 93 I HN 0.084 nan 8.210 nan 0.000 0.413 94 G N 1.404 110.161 108.800 -0.073 0.000 2.149 94 G HA2 -0.290 3.684 3.960 0.023 0.000 0.235 94 G HA3 -0.290 3.684 3.960 0.023 0.000 0.235 94 G C 0.158 175.023 174.900 -0.058 0.000 1.018 94 G CA 0.018 45.087 45.100 -0.051 0.000 0.728 94 G HN 0.582 nan 8.290 nan 0.000 0.508 95 C N 2.260 121.522 119.300 -0.062 0.000 2.499 95 C HA 0.791 5.265 4.460 0.023 0.000 0.386 95 C C 1.188 176.158 174.990 -0.032 0.000 1.293 95 C CA 0.694 59.679 59.018 -0.054 0.000 1.884 95 C CB -0.567 27.138 27.740 -0.058 0.000 2.509 95 C HN 1.011 nan 8.230 nan 0.000 0.566 96 T N 4.644 119.183 114.554 -0.026 0.000 2.924 96 T HA 0.619 4.983 4.350 0.023 0.000 0.291 96 T C -0.736 173.962 174.700 -0.003 0.000 1.045 96 T CA -0.802 61.288 62.100 -0.016 0.000 1.015 96 T CB 1.086 69.941 68.868 -0.022 0.000 1.103 96 T HN 0.592 nan 8.240 nan 0.000 0.496 97 L N 2.075 123.307 121.223 0.014 0.000 2.292 97 L HA 0.534 4.888 4.340 0.023 0.000 0.284 97 L C -0.424 176.480 176.870 0.057 0.000 1.065 97 L CA -0.713 54.159 54.840 0.054 0.000 0.806 97 L CB 0.906 43.022 42.059 0.096 0.000 1.175 97 L HN 0.743 nan 8.230 nan 0.000 0.431 98 N N 3.662 122.417 118.700 0.090 0.000 2.430 98 N HA 0.700 5.453 4.740 0.023 0.000 0.290 98 N C -1.173 174.434 175.510 0.162 0.000 1.063 98 N CA -0.488 52.582 53.050 0.034 0.000 0.883 98 N CB 1.800 40.285 38.487 -0.003 0.000 1.465 98 N HN 0.398 nan 8.380 nan 0.000 0.493 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.540 4.527 0.022 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574