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 1mrx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PFNVIGRNLL 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 0.818 120.631 119.800 0.023 0.000 2.333 2 Q HA 0.691 5.028 4.340 -0.005 0.000 0.268 2 Q C -1.321 174.695 176.000 0.026 0.000 1.007 2 Q CA -0.529 55.288 55.803 0.022 0.000 0.810 2 Q CB 0.865 29.622 28.738 0.032 0.000 1.264 2 Q HN 0.374 nan 8.270 nan 0.000 0.452 3 I N 4.103 124.681 120.570 0.014 0.000 2.362 3 I HA 0.272 4.438 4.170 -0.005 0.000 0.289 3 I C 0.518 176.639 176.117 0.007 0.000 0.994 3 I CA -0.705 60.604 61.300 0.014 0.000 1.158 3 I CB 1.781 39.778 38.000 -0.005 0.000 1.315 3 I HN 0.718 nan 8.210 nan 0.000 0.451 4 T N 3.690 118.268 114.554 0.040 0.000 2.788 4 T HA 0.460 4.807 4.350 -0.005 0.000 0.280 4 T C 0.415 175.063 174.700 -0.086 0.000 0.984 4 T CA -0.548 61.558 62.100 0.010 0.000 0.972 4 T CB 1.220 70.217 68.868 0.215 0.000 1.039 4 T HN 0.484 nan 8.240 nan 0.000 0.530 5 L N -0.243 120.797 121.223 -0.306 0.000 3.110 5 L HA 0.337 4.673 4.340 -0.005 0.000 0.266 5 L C 0.944 177.609 176.870 -0.341 0.000 1.257 5 L CA -0.586 54.075 54.840 -0.298 0.000 1.038 5 L CB -0.202 41.668 42.059 -0.316 0.000 1.395 5 L HN 0.760 nan 8.230 nan 0.000 0.566 6 W N 1.629 122.917 121.300 -0.020 0.000 2.425 6 W HA -0.075 4.582 4.660 -0.004 0.000 0.277 6 W C 1.306 177.816 176.519 -0.015 0.000 1.231 6 W CA 0.372 57.707 57.345 -0.016 0.000 1.248 6 W CB 0.113 29.567 29.460 -0.010 0.000 1.117 6 W HN 0.122 nan 8.180 nan 0.000 0.568 7 K N -0.305 120.183 120.400 0.147 0.000 2.395 7 K HA 0.568 4.885 4.320 -0.005 0.000 0.245 7 K C -0.304 176.307 176.600 0.018 0.000 1.017 7 K CA -1.071 55.267 56.287 0.085 0.000 0.852 7 K CB 1.066 33.623 32.500 0.096 0.000 1.311 7 K HN -0.278 nan 8.250 nan 0.000 0.452 8 R N 1.292 121.795 120.500 0.005 0.000 2.585 8 R HA 0.042 4.379 4.340 -0.005 0.000 0.275 8 R C -1.833 174.449 176.300 -0.030 0.000 1.018 8 R CA -1.045 55.031 56.100 -0.039 0.000 1.072 8 R CB -0.005 30.276 30.300 -0.033 0.000 0.953 8 R HN 0.492 nan 8.270 nan 0.000 0.419 9 P HA 0.041 nan 4.420 nan 0.000 0.230 9 P C -0.742 176.539 177.300 -0.032 0.000 1.791 9 P CA 0.202 63.276 63.100 -0.044 0.000 1.020 9 P CB 0.055 31.716 31.700 -0.066 0.000 1.977 10 L N 2.311 123.532 121.223 -0.003 0.000 2.305 10 L HA 0.389 4.726 4.340 -0.005 0.000 0.281 10 L C 0.961 177.845 176.870 0.022 0.000 1.085 10 L CA -0.603 54.250 54.840 0.021 0.000 0.813 10 L CB 1.268 43.360 42.059 0.055 0.000 1.157 10 L HN 0.090 nan 8.230 nan 0.000 0.436 11 V N -0.514 119.413 119.914 0.022 0.000 3.141 11 V HA 0.626 4.743 4.120 -0.005 0.000 0.312 11 V C -0.178 175.932 176.094 0.027 0.000 1.157 11 V CA -0.675 61.639 62.300 0.022 0.000 1.041 11 V CB 1.996 33.828 31.823 0.014 0.000 1.071 11 V HN 0.599 nan 8.190 nan 0.000 0.441 12 T N 3.687 118.257 114.554 0.028 0.000 2.767 12 T HA 0.694 5.041 4.350 -0.005 0.000 0.288 12 T C -0.024 174.692 174.700 0.026 0.000 0.963 12 T CA -0.038 62.078 62.100 0.026 0.000 1.019 12 T CB 0.500 69.383 68.868 0.024 0.000 0.923 12 T HN 0.886 nan 8.240 nan 0.000 0.468 13 I N 0.031 120.614 120.570 0.022 0.000 3.023 13 I HA 0.799 4.966 4.170 -0.005 0.000 0.312 13 I C -0.565 175.560 176.117 0.014 0.000 1.056 13 I CA -1.301 60.011 61.300 0.021 0.000 1.033 13 I CB 2.087 40.098 38.000 0.017 0.000 1.233 13 I HN 0.370 nan 8.210 nan 0.000 0.462 14 K N 3.946 124.353 120.400 0.012 0.000 2.507 14 K HA 0.706 5.023 4.320 -0.005 0.000 0.252 14 K C -1.883 174.717 176.600 -0.000 0.000 0.943 14 K CA -0.496 55.794 56.287 0.005 0.000 0.808 14 K CB 1.708 34.212 32.500 0.006 0.000 1.142 14 K HN 0.764 nan 8.250 nan 0.000 0.426 15 I N 2.796 123.360 120.570 -0.010 0.000 2.571 15 I HA 0.311 4.478 4.170 -0.005 0.000 0.289 15 I C 0.552 176.651 176.117 -0.029 0.000 1.115 15 I CA -0.864 60.424 61.300 -0.020 0.000 1.045 15 I CB 2.192 40.174 38.000 -0.029 0.000 1.238 15 I HN 0.917 nan 8.210 nan 0.000 0.424 16 G N 3.898 112.680 108.800 -0.029 0.000 2.249 16 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.273 16 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.273 16 G C 1.010 175.897 174.900 -0.022 0.000 1.036 16 G CA 0.624 45.705 45.100 -0.031 0.000 0.824 16 G HN 1.701 nan 8.290 nan 0.000 0.504 17 G N -2.027 106.764 108.800 -0.015 0.000 2.189 17 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.267 17 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.267 17 G C 0.293 175.186 174.900 -0.010 0.000 0.975 17 G CA 1.318 46.411 45.100 -0.010 0.000 0.644 17 G HN 1.240 nan 8.290 nan 0.000 0.537 18 Q N -0.612 119.180 119.800 -0.014 0.000 2.266 18 Q HA 0.713 5.050 4.340 -0.005 0.000 0.261 18 Q C -0.465 175.530 176.000 -0.009 0.000 0.985 18 Q CA -1.097 54.698 55.803 -0.013 0.000 0.873 18 Q CB 1.865 30.592 28.738 -0.018 0.000 1.306 18 Q HN 0.131 nan 8.270 nan 0.000 0.447 19 L N 2.280 123.500 121.223 -0.005 0.000 2.326 19 L HA 0.425 4.762 4.340 -0.005 0.000 0.278 19 L C -0.246 176.623 176.870 -0.001 0.000 1.092 19 L CA 0.457 55.297 54.840 -0.000 0.000 0.810 19 L CB 0.650 42.710 42.059 0.002 0.000 1.153 19 L HN 0.518 nan 8.230 nan 0.000 0.439 20 K N 1.496 121.899 120.400 0.004 0.000 2.536 20 K HA 0.400 4.716 4.320 -0.005 0.000 0.269 20 K C -1.266 175.344 176.600 0.017 0.000 0.965 20 K CA -0.901 55.390 56.287 0.006 0.000 0.860 20 K CB 2.594 35.095 32.500 0.001 0.000 1.423 20 K HN 0.526 nan 8.250 nan 0.000 0.438 21 E N 1.076 121.290 120.200 0.024 0.000 2.216 21 E HA 0.598 4.945 4.350 -0.005 0.000 0.279 21 E C -1.460 175.175 176.600 0.058 0.000 0.997 21 E CA -0.545 55.880 56.400 0.040 0.000 0.817 21 E CB 1.355 31.082 29.700 0.046 0.000 1.096 21 E HN 0.625 nan 8.360 nan 0.000 0.393 22 A N 3.719 126.574 122.820 0.059 0.000 2.566 22 A HA 0.582 4.899 4.320 -0.005 0.000 0.292 22 A C -1.850 175.761 177.584 0.044 0.000 1.112 22 A CA -0.804 51.271 52.037 0.063 0.000 0.707 22 A CB 1.422 20.443 19.000 0.035 0.000 1.302 22 A HN 0.554 nan 8.150 nan 0.000 0.409 23 L N 0.910 122.142 121.223 0.015 0.000 2.296 23 L HA 0.552 4.889 4.340 -0.005 0.000 0.286 23 L C -0.856 175.972 176.870 -0.071 0.000 1.023 23 L CA -0.341 54.460 54.840 -0.065 0.000 0.812 23 L CB 1.013 42.950 42.059 -0.204 0.000 1.223 23 L HN 0.597 nan 8.230 nan 0.000 0.421 24 L N 4.968 126.150 121.223 -0.069 0.000 2.485 24 L HA 0.216 4.553 4.340 -0.005 0.000 0.279 24 L C -0.368 176.450 176.870 -0.086 0.000 1.124 24 L CA 0.090 54.891 54.840 -0.065 0.000 0.888 24 L CB 0.109 42.132 42.059 -0.059 0.000 1.217 24 L HN 0.592 nan 8.230 nan 0.000 0.464 25 D N 2.165 122.517 120.400 -0.080 0.000 2.464 25 D HA 0.092 4.729 4.640 -0.005 0.000 0.243 25 D C 1.266 177.523 176.300 -0.071 0.000 1.104 25 D CA -0.358 53.587 54.000 -0.091 0.000 0.883 25 D CB 1.362 42.104 40.800 -0.098 0.000 1.050 25 D HN 0.570 nan 8.370 nan 0.000 0.524 26 T N -0.337 114.174 114.554 -0.071 0.000 3.051 26 T HA -0.001 4.346 4.350 -0.005 0.000 0.269 26 T C 1.642 176.310 174.700 -0.054 0.000 1.127 26 T CA 0.685 62.751 62.100 -0.056 0.000 1.107 26 T CB 0.092 68.927 68.868 -0.055 0.000 0.898 26 T HN 0.288 nan 8.240 nan 0.000 0.517 27 G N 0.463 109.224 108.800 -0.066 0.000 3.042 27 G HA2 0.524 4.481 3.960 -0.005 0.000 0.212 27 G HA3 0.524 4.481 3.960 -0.005 0.000 0.212 27 G C 0.401 175.268 174.900 -0.056 0.000 1.166 27 G CA 0.025 45.087 45.100 -0.062 0.000 0.767 27 G HN 0.811 nan 8.290 nan 0.000 0.546 28 A N 0.414 123.203 122.820 -0.052 0.000 2.304 28 A HA 0.551 4.868 4.320 -0.005 0.000 0.323 28 A C 0.566 178.133 177.584 -0.028 0.000 1.195 28 A CA -0.528 51.483 52.037 -0.043 0.000 0.826 28 A CB 0.974 19.949 19.000 -0.042 0.000 1.184 28 A HN 0.054 nan 8.150 nan 0.000 0.496 29 D N 0.877 121.265 120.400 -0.020 0.000 2.234 29 D HA -0.015 4.622 4.640 -0.005 0.000 0.205 29 D C -0.085 176.216 176.300 0.001 0.000 0.962 29 D CA 1.250 55.246 54.000 -0.007 0.000 0.855 29 D CB 0.289 41.090 40.800 0.001 0.000 0.951 29 D HN 0.626 nan 8.370 nan 0.000 0.500 30 D N -0.124 120.277 120.400 0.002 0.000 2.414 30 D HA 0.256 4.893 4.640 -0.005 0.000 0.241 30 D C -0.298 176.007 176.300 0.009 0.000 1.008 30 D CA -0.354 53.653 54.000 0.013 0.000 1.001 30 D CB 1.528 42.342 40.800 0.023 0.000 1.277 30 D HN -0.291 nan 8.370 nan 0.000 0.538 31 T N 0.640 115.206 114.554 0.019 0.000 2.749 31 T HA 0.425 4.772 4.350 -0.005 0.000 0.287 31 T C -0.175 174.540 174.700 0.026 0.000 0.970 31 T CA -0.502 61.609 62.100 0.018 0.000 0.980 31 T CB 0.830 69.710 68.868 0.020 0.000 0.924 31 T HN 0.057 nan 8.240 nan 0.000 0.456 32 V N 5.598 125.525 119.914 0.021 0.000 2.487 32 V HA 0.553 4.670 4.120 -0.005 0.000 0.298 32 V C -0.436 175.672 176.094 0.024 0.000 1.028 32 V CA -0.940 61.375 62.300 0.025 0.000 0.860 32 V CB 1.501 33.338 31.823 0.022 0.000 0.991 32 V HN 0.710 nan 8.190 nan 0.000 0.427 33 I N 2.483 123.062 120.570 0.015 0.000 2.740 33 I HA 0.496 4.663 4.170 -0.005 0.000 0.303 33 I C 0.504 176.615 176.117 -0.009 0.000 1.044 33 I CA -0.794 60.508 61.300 0.004 0.000 1.064 33 I CB 2.198 40.190 38.000 -0.013 0.000 1.249 33 I HN 0.676 nan 8.210 nan 0.000 0.433 34 E N 1.535 121.727 120.200 -0.013 0.000 2.408 34 E HA 0.001 4.348 4.350 -0.005 0.000 0.259 34 E C -0.226 176.348 176.600 -0.044 0.000 1.110 34 E CA -0.341 56.043 56.400 -0.026 0.000 0.929 34 E CB 0.515 30.198 29.700 -0.029 0.000 0.971 34 E HN 0.343 nan 8.360 nan 0.000 0.438 35 E N 2.170 122.341 120.200 -0.049 0.000 2.765 35 E HA -0.067 4.280 4.350 -0.005 0.000 0.256 35 E C -0.633 175.926 176.600 -0.068 0.000 0.935 35 E CA 0.949 57.311 56.400 -0.062 0.000 0.954 35 E CB 0.001 29.668 29.700 -0.055 0.000 0.908 35 E HN 0.473 nan 8.360 nan 0.000 0.500 36 M N 0.993 120.538 119.600 -0.092 0.000 3.012 36 M HA 0.426 4.903 4.480 -0.005 0.000 0.272 36 M C -1.247 174.973 176.300 -0.133 0.000 1.187 36 M CA -0.856 54.386 55.300 -0.098 0.000 0.813 36 M CB 1.377 33.918 32.600 -0.097 0.000 1.626 36 M HN 0.097 nan 8.290 nan 0.000 0.507 37 S N 1.672 117.301 115.700 -0.119 0.000 2.475 37 S HA 0.779 5.246 4.470 -0.005 0.000 0.281 37 S C -0.738 173.746 174.600 -0.193 0.000 1.198 37 S CA -0.695 57.428 58.200 -0.128 0.000 1.063 37 S CB 0.458 63.618 63.200 -0.066 0.000 0.972 37 S HN 0.473 nan 8.310 nan 0.000 0.486 38 L N 3.692 124.732 121.223 -0.306 0.000 2.370 38 L HA 0.571 4.908 4.340 -0.005 0.000 0.266 38 L C -2.366 174.411 176.870 -0.155 0.000 1.002 38 L CA -2.235 52.375 54.840 -0.383 0.000 0.818 38 L CB 1.872 43.378 42.059 -0.921 0.000 1.325 38 L HN 0.393 nan 8.230 nan 0.000 0.418 39 P HA 0.525 nan 4.420 nan 0.000 0.276 39 P C -0.134 177.297 177.300 0.218 0.000 1.252 39 P CA 0.076 63.228 63.100 0.088 0.000 0.802 39 P CB 0.916 32.647 31.700 0.052 0.000 1.035 40 G N 0.100 109.019 108.800 0.199 0.000 2.796 40 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.571 40 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.571 40 G C -0.792 174.257 174.900 0.249 0.000 1.370 40 G CA -0.844 44.379 45.100 0.205 0.000 0.856 40 G HN 0.638 nan 8.290 nan 0.000 0.538 41 R N -0.283 120.298 120.500 0.134 0.000 2.560 41 R HA 0.563 4.900 4.340 -0.005 0.000 0.270 41 R C 0.428 176.714 176.300 -0.023 0.000 1.074 41 R CA 0.084 56.207 56.100 0.039 0.000 1.140 41 R CB 0.831 31.097 30.300 -0.057 0.000 1.073 41 R HN 0.716 nan 8.270 nan 0.000 0.527 42 W N 0.825 121.940 121.300 -0.308 0.000 2.882 42 W HA 0.568 5.225 4.660 -0.006 0.000 0.345 42 W C -1.215 175.142 176.519 -0.271 0.000 1.125 42 W CA -1.055 55.974 57.345 -0.528 0.000 1.167 42 W CB 0.635 29.496 29.460 -0.998 0.000 1.431 42 W HN 0.332 nan 8.180 nan 0.000 0.543 43 K N 2.052 122.437 120.400 -0.024 0.000 2.281 43 K HA 0.505 4.822 4.320 -0.005 0.000 0.242 43 K C -2.417 174.271 176.600 0.147 0.000 0.971 43 K CA -1.739 54.500 56.287 -0.080 0.000 0.834 43 K CB 2.419 34.890 32.500 -0.049 0.000 1.181 43 K HN 0.113 nan 8.250 nan 0.000 0.435 44 P HA 0.205 nan 4.420 nan 0.000 0.278 44 P C -1.283 176.094 177.300 0.127 0.000 1.238 44 P CA -0.370 62.842 63.100 0.186 0.000 0.794 44 P CB 1.161 32.919 31.700 0.097 0.000 0.955 45 K N 2.518 123.001 120.400 0.139 0.000 2.550 45 K HA 0.475 4.791 4.320 -0.005 0.000 0.252 45 K C -1.176 175.493 176.600 0.115 0.000 0.943 45 K CA -0.368 55.983 56.287 0.107 0.000 0.806 45 K CB 1.190 33.750 32.500 0.100 0.000 1.289 45 K HN 0.274 nan 8.250 nan 0.000 0.435 46 M N 5.908 125.584 119.600 0.125 0.000 2.205 46 M HA 0.478 4.955 4.480 -0.005 0.000 0.344 46 M C -0.200 176.241 176.300 0.236 0.000 1.085 46 M CA -0.748 54.662 55.300 0.183 0.000 1.001 46 M CB 0.643 33.349 32.600 0.176 0.000 1.626 46 M HN 0.676 nan 8.290 nan 0.000 0.442 47 I N -0.434 120.253 120.570 0.196 0.000 2.569 47 I HA 0.918 5.085 4.170 -0.005 0.000 0.296 47 I C 0.068 176.082 176.117 -0.172 0.000 1.028 47 I CA -0.892 60.452 61.300 0.072 0.000 1.082 47 I CB 2.221 40.229 38.000 0.013 0.000 1.264 47 I HN 0.657 nan 8.210 nan 0.000 0.429 48 G N 3.214 111.680 108.800 -0.557 0.000 2.370 48 G HA2 0.645 4.602 3.960 -0.005 0.000 0.317 48 G HA3 0.645 4.602 3.960 -0.005 0.000 0.317 48 G C -0.287 174.277 174.900 -0.560 0.000 1.162 48 G CA -0.502 43.857 45.100 -1.235 0.000 0.922 48 G HN 1.051 nan 8.290 nan 0.000 0.454 49 G N 0.987 109.546 108.800 -0.401 0.000 3.075 49 G HA2 0.420 4.377 3.960 -0.005 0.000 0.253 49 G HA3 0.420 4.377 3.960 -0.005 0.000 0.253 49 G C 0.845 175.648 174.900 -0.162 0.000 1.353 49 G CA -0.624 44.350 45.100 -0.211 0.000 1.051 49 G HN 0.531 nan 8.290 nan 0.000 0.553 50 I N 0.214 120.727 120.570 -0.095 0.000 2.335 50 I HA 0.011 4.178 4.170 -0.005 0.000 0.251 50 I C 2.278 178.367 176.117 -0.046 0.000 1.129 50 I CA 2.136 63.399 61.300 -0.062 0.000 1.402 50 I CB -0.074 37.902 38.000 -0.040 0.000 1.069 50 I HN 0.430 nan 8.210 nan 0.000 0.424 51 G N -0.783 107.992 108.800 -0.042 0.000 3.088 51 G HA2 0.528 4.485 3.960 -0.005 0.000 0.217 51 G HA3 0.528 4.485 3.960 -0.005 0.000 0.217 51 G C 0.618 175.515 174.900 -0.006 0.000 1.159 51 G CA 0.344 45.434 45.100 -0.017 0.000 0.760 51 G HN 0.832 nan 8.290 nan 0.000 0.550 52 G N -0.804 107.971 108.800 -0.043 0.000 2.343 52 G HA2 0.127 4.084 3.960 -0.005 0.000 0.562 52 G HA3 0.127 4.084 3.960 -0.005 0.000 0.562 52 G C -1.004 173.854 174.900 -0.070 0.000 1.269 52 G CA -1.177 43.931 45.100 0.014 0.000 1.011 52 G HN 0.146 nan 8.290 nan 0.000 0.498 53 F N 0.753 120.710 119.950 0.011 0.000 2.379 53 F HA 0.770 5.296 4.527 -0.000 0.000 0.332 53 F C 1.252 177.061 175.800 0.015 0.000 1.096 53 F CA -0.005 58.003 58.000 0.013 0.000 1.105 53 F CB 1.459 40.467 39.000 0.014 0.000 1.189 53 F HN 0.625 nan 8.300 nan 0.000 0.515 54 I N -1.144 119.529 120.570 0.172 0.000 3.074 54 I HA 0.581 4.747 4.170 -0.005 0.000 0.310 54 I C -1.382 174.803 176.117 0.114 0.000 1.153 54 I CA -1.242 60.124 61.300 0.110 0.000 0.993 54 I CB 2.440 40.472 38.000 0.053 0.000 1.237 54 I HN 0.360 nan 8.210 nan 0.000 0.443 55 K N 3.067 123.519 120.400 0.087 0.000 2.183 55 K HA 0.667 4.984 4.320 -0.005 0.000 0.274 55 K C -0.705 175.930 176.600 0.059 0.000 1.009 55 K CA -0.667 55.672 56.287 0.087 0.000 0.888 55 K CB 2.116 34.667 32.500 0.086 0.000 1.078 55 K HN 0.588 nan 8.250 nan 0.000 0.459 56 V N -0.295 119.659 119.914 0.067 0.000 3.160 56 V HA 0.574 4.691 4.120 -0.005 0.000 0.310 56 V C -0.824 175.289 176.094 0.032 0.000 1.181 56 V CA -1.364 60.953 62.300 0.028 0.000 1.047 56 V CB 1.919 33.766 31.823 0.040 0.000 1.068 56 V HN 0.672 nan 8.190 nan 0.000 0.441 57 R N 1.564 122.026 120.500 -0.064 0.000 2.265 57 R HA 0.483 4.820 4.340 -0.005 0.000 0.319 57 R C -0.671 175.663 176.300 0.057 0.000 1.006 57 R CA -0.413 55.616 56.100 -0.118 0.000 0.880 57 R CB 1.710 31.607 30.300 -0.672 0.000 1.077 57 R HN 0.897 nan 8.270 nan 0.000 0.454 58 Q N 3.435 123.299 119.800 0.106 0.000 2.340 58 Q HA 0.222 4.558 4.340 -0.005 0.000 0.259 58 Q C -1.498 174.496 176.000 -0.011 0.000 0.964 58 Q CA -0.498 55.361 55.803 0.095 0.000 0.900 58 Q CB 0.764 29.559 28.738 0.095 0.000 1.228 58 Q HN 0.498 nan 8.270 nan 0.000 0.449 59 Y N 2.350 122.721 120.300 0.118 0.000 2.352 59 Y HA 0.342 4.890 4.550 -0.004 0.000 0.339 59 Y C -0.184 175.761 175.900 0.074 0.000 0.992 59 Y CA -0.807 57.360 58.100 0.111 0.000 1.100 59 Y CB 1.527 40.036 38.460 0.082 0.000 1.192 59 Y HN 0.600 nan 8.280 nan 0.000 0.458 60 D N 1.538 122.050 120.400 0.186 0.000 2.326 60 D HA 0.185 4.822 4.640 -0.005 0.000 0.251 60 D C -0.325 176.042 176.300 0.112 0.000 1.023 60 D CA -0.465 53.607 54.000 0.121 0.000 0.966 60 D CB 1.070 41.917 40.800 0.078 0.000 1.156 60 D HN 0.563 nan 8.370 nan 0.000 0.494 61 Q N -0.234 119.614 119.800 0.079 0.000 2.435 61 Q HA -0.177 4.160 4.340 -0.005 0.000 0.312 61 Q C -0.532 175.506 176.000 0.064 0.000 1.333 61 Q CA 0.350 56.191 55.803 0.063 0.000 0.883 61 Q CB -0.743 28.027 28.738 0.054 0.000 1.170 61 Q HN 0.325 nan 8.270 nan 0.000 0.443 62 I N 1.033 121.643 120.570 0.066 0.000 2.365 62 I HA 0.252 4.419 4.170 -0.005 0.000 0.291 62 I C 0.936 177.072 176.117 0.030 0.000 1.004 62 I CA -0.527 60.802 61.300 0.048 0.000 1.311 62 I CB 1.022 39.047 38.000 0.042 0.000 1.401 62 I HN 0.178 nan 8.210 nan 0.000 0.491 63 I N 7.214 127.796 120.570 0.020 0.000 2.471 63 I HA 0.255 4.422 4.170 -0.005 0.000 0.286 63 I C 0.129 176.253 176.117 0.011 0.000 1.079 63 I CA 0.234 61.544 61.300 0.017 0.000 1.398 63 I CB 0.676 38.684 38.000 0.013 0.000 1.403 63 I HN 0.437 nan 8.210 nan 0.000 0.530 64 I N 6.407 126.987 120.570 0.016 0.000 2.656 64 I HA 0.358 4.525 4.170 -0.005 0.000 0.292 64 I C -1.074 175.058 176.117 0.025 0.000 1.144 64 I CA -0.433 60.876 61.300 0.015 0.000 1.038 64 I CB 2.173 40.181 38.000 0.014 0.000 1.244 64 I HN 0.602 nan 8.210 nan 0.000 0.420 65 E N 7.608 127.823 120.200 0.025 0.000 2.166 65 E HA 0.465 4.812 4.350 -0.005 0.000 0.275 65 E C -1.474 175.153 176.600 0.046 0.000 0.941 65 E CA -0.783 55.640 56.400 0.038 0.000 0.784 65 E CB 1.444 31.161 29.700 0.027 0.000 1.115 65 E HN 0.451 nan 8.360 nan 0.000 0.399 66 I N 4.514 125.127 120.570 0.072 0.000 2.390 66 I HA 0.145 4.312 4.170 -0.005 0.000 0.283 66 I C -0.012 176.173 176.117 0.114 0.000 1.016 66 I CA -0.691 60.648 61.300 0.065 0.000 1.151 66 I CB 0.549 38.569 38.000 0.034 0.000 1.293 66 I HN 0.744 nan 8.210 nan 0.000 0.458 67 C N 5.072 124.426 119.300 0.090 0.000 4.114 67 C HA -0.149 4.308 4.460 -0.005 0.000 0.300 67 C C 1.685 176.786 174.990 0.185 0.000 1.423 67 C CA 0.898 59.988 59.018 0.119 0.000 2.034 67 C CB -2.462 25.341 27.740 0.106 0.000 1.299 67 C HN 1.270 nan 8.230 nan 0.000 0.727 68 G N -1.472 107.392 108.800 0.107 0.000 2.253 68 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.251 68 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.251 68 G C -0.264 174.614 174.900 -0.035 0.000 0.998 68 G CA 0.606 45.721 45.100 0.025 0.000 0.621 68 G HN 0.844 nan 8.290 nan 0.000 0.524 69 H N 1.447 120.520 119.070 0.005 0.000 2.620 69 H HA 0.568 5.122 4.556 -0.005 0.000 0.313 69 H C 0.552 175.883 175.328 0.005 0.000 1.075 69 H CA 0.023 56.074 56.048 0.005 0.000 1.397 69 H CB 0.863 30.628 29.762 0.005 0.000 1.446 69 H HN 0.232 nan 8.280 nan 0.000 0.493 70 K N 2.140 122.586 120.400 0.077 0.000 2.249 70 K HA 0.661 4.978 4.320 -0.005 0.000 0.280 70 K C -0.467 176.169 176.600 0.059 0.000 1.033 70 K CA -0.521 55.797 56.287 0.052 0.000 0.946 70 K CB 1.231 33.745 32.500 0.022 0.000 1.005 70 K HN 0.681 nan 8.250 nan 0.000 0.469 71 A N 3.355 126.203 122.820 0.047 0.000 2.556 71 A HA 0.743 5.060 4.320 -0.005 0.000 0.294 71 A C -1.119 176.484 177.584 0.032 0.000 1.091 71 A CA -0.820 51.242 52.037 0.040 0.000 0.704 71 A CB 1.102 20.126 19.000 0.039 0.000 1.300 71 A HN 0.678 nan 8.150 nan 0.000 0.406 72 I N 1.232 121.821 120.570 0.031 0.000 2.529 72 I HA 0.617 4.784 4.170 -0.005 0.000 0.284 72 I C 0.351 176.488 176.117 0.034 0.000 1.088 72 I CA -0.148 61.170 61.300 0.031 0.000 1.062 72 I CB 1.910 39.927 38.000 0.029 0.000 1.218 72 I HN 0.984 nan 8.210 nan 0.000 0.442 73 G N 3.238 112.061 108.800 0.039 0.000 2.570 73 G HA2 0.375 4.332 3.960 -0.005 0.000 0.310 73 G HA3 0.375 4.332 3.960 -0.005 0.000 0.310 73 G C -1.199 173.736 174.900 0.058 0.000 1.266 73 G CA -0.411 44.715 45.100 0.044 0.000 0.825 73 G HN 0.257 nan 8.290 nan 0.000 0.483 74 T N 0.561 115.152 114.554 0.060 0.000 2.814 74 T HA 0.495 4.842 4.350 -0.005 0.000 0.297 74 T C -0.227 174.521 174.700 0.079 0.000 0.956 74 T CA 0.105 62.253 62.100 0.079 0.000 1.123 74 T CB 1.131 70.041 68.868 0.070 0.000 0.902 74 T HN 0.499 nan 8.240 nan 0.000 0.528 75 V N 5.326 125.307 119.914 0.111 0.000 2.588 75 V HA 0.451 4.568 4.120 -0.005 0.000 0.304 75 V C -0.209 175.975 176.094 0.149 0.000 1.042 75 V CA -0.916 61.441 62.300 0.095 0.000 0.877 75 V CB 1.693 33.551 31.823 0.058 0.000 0.996 75 V HN 0.720 nan 8.190 nan 0.000 0.425 76 L N 4.826 126.113 121.223 0.106 0.000 2.309 76 L HA 0.703 5.040 4.340 -0.005 0.000 0.282 76 L C -0.665 176.254 176.870 0.082 0.000 1.036 76 L CA -0.855 54.053 54.840 0.114 0.000 0.806 76 L CB 1.888 43.992 42.059 0.075 0.000 1.220 76 L HN 0.333 nan 8.230 nan 0.000 0.429 77 V N 1.850 121.817 119.914 0.089 0.000 2.448 77 V HA 0.926 5.043 4.120 -0.005 0.000 0.295 77 V C 0.367 176.449 176.094 -0.019 0.000 1.025 77 V CA -0.226 62.086 62.300 0.021 0.000 0.859 77 V CB 1.233 33.063 31.823 0.012 0.000 0.988 77 V HN 1.016 nan 8.190 nan 0.000 0.431 78 G N 5.073 113.860 108.800 -0.022 0.000 2.428 78 G HA2 0.512 4.469 3.960 -0.005 0.000 0.304 78 G HA3 0.512 4.469 3.960 -0.005 0.000 0.304 78 G C -3.328 171.561 174.900 -0.018 0.000 1.303 78 G CA -0.676 44.408 45.100 -0.026 0.000 0.825 78 G HN 0.455 nan 8.290 nan 0.000 0.484 79 P HA 0.322 nan 4.420 nan 0.000 0.274 79 P C -0.592 176.709 177.300 0.001 0.000 1.291 79 P CA 0.477 63.571 63.100 -0.010 0.000 0.815 79 P CB 0.999 32.695 31.700 -0.007 0.000 0.897 80 T N 3.842 118.398 114.554 0.004 0.000 2.893 80 T HA 0.446 4.793 4.350 -0.005 0.000 0.293 80 T C -1.546 173.170 174.700 0.027 0.000 1.027 80 T CA -2.023 60.094 62.100 0.027 0.000 0.988 80 T CB 1.481 70.375 68.868 0.042 0.000 1.043 80 T HN 0.109 nan 8.240 nan 0.000 0.461 81 P HA 0.119 nan 4.420 nan 0.000 0.218 81 P C -0.263 176.969 177.300 -0.114 0.000 1.149 81 P CA 0.843 63.948 63.100 0.009 0.000 0.817 81 P CB 0.118 31.910 31.700 0.154 0.000 0.785 82 F N -1.328 118.610 119.950 -0.020 0.000 2.643 82 F HA 0.343 4.866 4.527 -0.005 0.000 0.314 82 F C 0.352 176.140 175.800 -0.020 0.000 1.096 82 F CA -1.274 56.715 58.000 -0.019 0.000 0.953 82 F CB 0.585 39.573 39.000 -0.019 0.000 1.345 82 F HN -0.373 nan 8.300 nan 0.000 0.468 83 N N 1.608 120.426 118.700 0.196 0.000 2.430 83 N HA 0.415 5.152 4.740 -0.005 0.000 0.265 83 N C -1.034 174.535 175.510 0.097 0.000 1.100 83 N CA -0.062 53.048 53.050 0.100 0.000 0.961 83 N CB 1.478 40.001 38.487 0.061 0.000 1.075 83 N HN 0.442 nan 8.380 nan 0.000 0.478 84 V N 0.371 120.318 119.914 0.055 0.000 2.495 84 V HA 0.504 4.621 4.120 -0.005 0.000 0.298 84 V C -0.022 176.072 176.094 0.001 0.000 1.031 84 V CA -0.961 61.346 62.300 0.012 0.000 0.871 84 V CB 1.685 33.502 31.823 -0.010 0.000 0.988 84 V HN 0.281 nan 8.190 nan 0.000 0.432 85 I N 5.214 125.777 120.570 -0.012 0.000 2.281 85 I HA 0.506 4.673 4.170 -0.005 0.000 0.293 85 I C 1.142 177.246 176.117 -0.022 0.000 1.085 85 I CA 0.399 61.692 61.300 -0.012 0.000 1.257 85 I CB 0.377 38.368 38.000 -0.015 0.000 1.430 85 I HN 0.923 nan 8.210 nan 0.000 0.489 86 G N 5.783 114.575 108.800 -0.014 0.000 2.563 86 G HA2 0.279 4.236 3.960 -0.005 0.000 0.283 86 G HA3 0.279 4.236 3.960 -0.005 0.000 0.283 86 G C 0.995 175.886 174.900 -0.015 0.000 1.309 86 G CA -0.487 44.602 45.100 -0.018 0.000 1.022 86 G HN 0.560 nan 8.290 nan 0.000 0.501 87 R N 0.181 120.672 120.500 -0.015 0.000 2.105 87 R HA -0.152 4.185 4.340 -0.005 0.000 0.239 87 R C 2.468 178.765 176.300 -0.004 0.000 1.135 87 R CA 1.526 57.619 56.100 -0.011 0.000 0.967 87 R CB -0.255 30.039 30.300 -0.010 0.000 0.861 87 R HN 0.732 nan 8.270 nan 0.000 0.442 88 N N 1.235 119.937 118.700 0.003 0.000 2.205 88 N HA -0.203 4.534 4.740 -0.005 0.000 0.186 88 N C 1.549 177.065 175.510 0.010 0.000 1.015 88 N CA 1.530 54.586 53.050 0.010 0.000 0.862 88 N CB -0.251 38.246 38.487 0.018 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.215 121.012 121.223 0.006 0.000 2.425 89 L HA 0.207 4.544 4.340 -0.005 0.000 0.215 89 L C 2.483 179.349 176.870 -0.006 0.000 1.065 89 L CA 0.007 54.850 54.840 0.005 0.000 0.842 89 L CB -0.178 41.885 42.059 0.008 0.000 1.033 89 L HN -0.010 nan 8.230 nan 0.000 0.474 90 L N 0.328 121.542 121.223 -0.015 0.000 2.079 90 L HA -0.208 4.129 4.340 -0.005 0.000 0.210 90 L C 2.838 179.693 176.870 -0.025 0.000 1.081 90 L CA 2.038 56.860 54.840 -0.029 0.000 0.752 90 L CB -0.976 41.065 42.059 -0.032 0.000 0.896 90 L HN 0.466 nan 8.230 nan 0.000 0.433 91 T N -3.665 110.882 114.554 -0.012 0.000 2.821 91 T HA -0.226 4.121 4.350 -0.005 0.000 0.267 91 T C 1.786 176.486 174.700 -0.001 0.000 1.046 91 T CA 0.918 63.014 62.100 -0.007 0.000 1.139 91 T CB -0.288 68.579 68.868 -0.000 0.000 0.871 91 T HN 0.344 nan 8.240 nan 0.000 0.454 92 Q N 0.919 120.722 119.800 0.004 0.000 2.170 92 Q HA 0.012 4.349 4.340 -0.005 0.000 0.203 92 Q C 2.233 178.245 176.000 0.020 0.000 0.976 92 Q CA 1.479 57.291 55.803 0.015 0.000 0.858 92 Q CB -0.446 28.305 28.738 0.021 0.000 0.907 92 Q HN 0.868 nan 8.270 nan 0.000 0.433 93 I N -4.222 116.348 120.570 -0.001 0.000 3.812 93 I HA 0.350 4.517 4.170 -0.005 0.000 0.320 93 I C 0.821 176.912 176.117 -0.044 0.000 1.276 93 I CA 0.403 61.693 61.300 -0.016 0.000 1.164 93 I CB -0.120 37.819 38.000 -0.103 0.000 1.009 93 I HN 0.104 nan 8.210 nan 0.000 0.431 94 G N 1.607 110.396 108.800 -0.020 0.000 2.198 94 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.260 94 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.260 94 G C 0.238 175.115 174.900 -0.037 0.000 1.025 94 G CA 0.189 45.279 45.100 -0.017 0.000 0.769 94 G HN 0.632 nan 8.290 nan 0.000 0.507 95 C N 1.834 121.102 119.300 -0.053 0.000 2.514 95 C HA 0.810 5.267 4.460 -0.005 0.000 0.392 95 C C 1.177 176.148 174.990 -0.031 0.000 1.294 95 C CA 0.717 59.701 59.018 -0.056 0.000 1.957 95 C CB -0.313 27.384 27.740 -0.071 0.000 2.541 95 C HN 1.095 nan 8.230 nan 0.000 0.569 96 T N 4.556 119.097 114.554 -0.022 0.000 2.901 96 T HA 0.628 4.975 4.350 -0.005 0.000 0.293 96 T C -0.838 173.866 174.700 0.006 0.000 1.084 96 T CA -0.816 61.280 62.100 -0.006 0.000 1.008 96 T CB 0.995 69.861 68.868 -0.003 0.000 1.170 96 T HN 0.617 nan 8.240 nan 0.000 0.509 97 L N 1.725 122.966 121.223 0.030 0.000 2.322 97 L HA 0.617 4.954 4.340 -0.005 0.000 0.279 97 L C -0.568 176.370 176.870 0.113 0.000 1.036 97 L CA -0.831 54.050 54.840 0.068 0.000 0.807 97 L CB 1.252 43.364 42.059 0.089 0.000 1.226 97 L HN 0.760 nan 8.230 nan 0.000 0.433 98 N N 2.910 121.701 118.700 0.151 0.000 2.287 98 N HA 0.749 5.486 4.740 -0.005 0.000 0.289 98 N C -1.240 174.428 175.510 0.263 0.000 1.066 98 N CA -0.508 52.619 53.050 0.128 0.000 0.841 98 N CB 2.147 40.657 38.487 0.039 0.000 1.599 98 N HN 0.421 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574