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 1izi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT PTNVIGRNLL 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.799 120.616 119.800 0.029 0.000 2.333 2 Q HA 0.628 4.961 4.340 -0.011 0.000 0.265 2 Q C -0.988 175.034 176.000 0.036 0.000 0.989 2 Q CA -0.624 55.198 55.803 0.032 0.000 0.842 2 Q CB 0.899 29.660 28.738 0.039 0.000 1.262 2 Q HN 0.360 nan 8.270 nan 0.000 0.451 3 I N 4.402 124.990 120.570 0.030 0.000 2.330 3 I HA 0.245 4.409 4.170 -0.011 0.000 0.289 3 I C 0.680 176.821 176.117 0.041 0.000 1.001 3 I CA -0.704 60.616 61.300 0.033 0.000 1.193 3 I CB 1.413 39.422 38.000 0.014 0.000 1.345 3 I HN 0.705 nan 8.210 nan 0.000 0.461 4 T N 3.631 118.231 114.554 0.077 0.000 2.754 4 T HA 0.465 4.809 4.350 -0.011 0.000 0.286 4 T C 0.495 175.213 174.700 0.028 0.000 0.997 4 T CA -0.495 61.664 62.100 0.099 0.000 0.982 4 T CB 1.506 70.540 68.868 0.276 0.000 1.027 4 T HN 0.519 nan 8.240 nan 0.000 0.529 5 L N -0.544 120.615 121.223 -0.107 0.000 3.122 5 L HA 0.335 4.669 4.340 -0.011 0.000 0.274 5 L C 0.916 177.626 176.870 -0.267 0.000 1.222 5 L CA -0.533 54.195 54.840 -0.186 0.000 1.028 5 L CB -0.042 41.872 42.059 -0.242 0.000 1.386 5 L HN 0.747 nan 8.230 nan 0.000 0.578 6 W N 0.497 121.791 121.300 -0.010 0.000 2.519 6 W HA 0.022 4.676 4.660 -0.010 0.000 0.266 6 W C 1.178 177.691 176.519 -0.010 0.000 1.253 6 W CA 0.232 57.571 57.345 -0.010 0.000 1.274 6 W CB 0.021 29.477 29.460 -0.007 0.000 1.114 6 W HN 0.174 nan 8.180 nan 0.000 0.596 7 Q N -0.416 119.483 119.800 0.164 0.000 2.416 7 Q HA 0.385 4.719 4.340 -0.011 0.000 0.279 7 Q C -0.041 175.980 176.000 0.034 0.000 1.101 7 Q CA -1.160 54.698 55.803 0.092 0.000 0.830 7 Q CB 1.716 30.509 28.738 0.092 0.000 1.402 7 Q HN -0.181 nan 8.270 nan 0.000 0.445 8 R N 2.020 122.531 120.500 0.018 0.000 2.583 8 R HA 0.018 4.351 4.340 -0.011 0.000 0.274 8 R C -1.948 174.353 176.300 0.002 0.000 0.998 8 R CA -0.722 55.378 56.100 -0.001 0.000 1.081 8 R CB -0.009 30.290 30.300 -0.002 0.000 0.940 8 R HN 0.302 nan 8.270 nan 0.000 0.413 9 P HA 0.076 nan 4.420 nan 0.000 0.231 9 P C -0.648 176.648 177.300 -0.006 0.000 1.811 9 P CA 0.177 63.274 63.100 -0.005 0.000 1.051 9 P CB 0.083 31.773 31.700 -0.017 0.000 1.951 10 L N 2.683 123.906 121.223 0.000 0.000 2.326 10 L HA 0.440 4.773 4.340 -0.011 0.000 0.278 10 L C 0.869 177.740 176.870 0.001 0.000 1.092 10 L CA -0.742 54.098 54.840 -0.001 0.000 0.810 10 L CB 1.504 43.564 42.059 0.002 0.000 1.153 10 L HN 0.105 nan 8.230 nan 0.000 0.439 11 V N -0.496 119.417 119.914 -0.002 0.000 3.040 11 V HA 0.571 4.685 4.120 -0.011 0.000 0.312 11 V C -0.073 176.022 176.094 0.002 0.000 1.115 11 V CA -0.641 61.660 62.300 0.002 0.000 0.998 11 V CB 1.882 33.704 31.823 -0.002 0.000 1.042 11 V HN 0.634 nan 8.190 nan 0.000 0.433 12 T N 4.636 119.193 114.554 0.006 0.000 2.869 12 T HA 0.659 5.003 4.350 -0.011 0.000 0.295 12 T C 0.003 174.707 174.700 0.007 0.000 0.987 12 T CA 0.104 62.207 62.100 0.005 0.000 1.109 12 T CB 0.369 69.242 68.868 0.008 0.000 0.932 12 T HN 0.908 nan 8.240 nan 0.000 0.518 13 I N -0.176 120.395 120.570 0.001 0.000 2.892 13 I HA 0.769 4.933 4.170 -0.011 0.000 0.306 13 I C -0.764 175.351 176.117 -0.003 0.000 1.078 13 I CA -1.299 60.002 61.300 0.001 0.000 1.032 13 I CB 2.389 40.386 38.000 -0.005 0.000 1.229 13 I HN 0.371 nan 8.210 nan 0.000 0.435 14 K N 4.738 125.137 120.400 -0.002 0.000 2.463 14 K HA 0.715 5.028 4.320 -0.011 0.000 0.255 14 K C -1.862 174.730 176.600 -0.013 0.000 0.942 14 K CA -0.651 55.632 56.287 -0.007 0.000 0.814 14 K CB 2.296 34.794 32.500 -0.003 0.000 1.122 14 K HN 0.815 nan 8.250 nan 0.000 0.425 15 I N 2.403 122.959 120.570 -0.024 0.000 2.692 15 I HA 0.340 4.504 4.170 -0.011 0.000 0.293 15 I C 0.361 176.449 176.117 -0.048 0.000 1.200 15 I CA 0.002 61.280 61.300 -0.037 0.000 1.036 15 I CB 1.895 39.867 38.000 -0.047 0.000 1.258 15 I HN 0.860 nan 8.210 nan 0.000 0.421 16 G N 4.534 113.303 108.800 -0.052 0.000 2.296 16 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.282 16 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.282 16 G C 1.073 175.951 174.900 -0.037 0.000 1.014 16 G CA 0.681 45.748 45.100 -0.055 0.000 0.812 16 G HN 2.141 nan 8.290 nan 0.000 0.508 17 G N -2.191 106.593 108.800 -0.026 0.000 2.184 17 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.264 17 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.264 17 G C 0.227 175.116 174.900 -0.019 0.000 0.975 17 G CA 1.146 46.235 45.100 -0.018 0.000 0.642 17 G HN 1.209 nan 8.290 nan 0.000 0.536 18 Q N -0.454 119.331 119.800 -0.025 0.000 2.266 18 Q HA 0.722 5.056 4.340 -0.011 0.000 0.261 18 Q C 0.189 176.177 176.000 -0.020 0.000 0.985 18 Q CA -0.822 54.968 55.803 -0.023 0.000 0.873 18 Q CB 1.838 30.558 28.738 -0.030 0.000 1.306 18 Q HN 0.310 nan 8.270 nan 0.000 0.447 19 L N 2.182 123.396 121.223 -0.015 0.000 2.292 19 L HA 0.496 4.830 4.340 -0.011 0.000 0.284 19 L C -0.125 176.736 176.870 -0.014 0.000 1.065 19 L CA -0.199 54.634 54.840 -0.012 0.000 0.806 19 L CB 0.556 42.610 42.059 -0.008 0.000 1.175 19 L HN 0.497 nan 8.230 nan 0.000 0.431 20 K N 2.159 122.551 120.400 -0.014 0.000 2.495 20 K HA 0.500 4.814 4.320 -0.011 0.000 0.268 20 K C -1.298 175.296 176.600 -0.011 0.000 1.008 20 K CA -0.907 55.371 56.287 -0.015 0.000 0.882 20 K CB 2.769 35.256 32.500 -0.022 0.000 1.443 20 K HN 0.417 nan 8.250 nan 0.000 0.447 21 E N 0.369 120.563 120.200 -0.011 0.000 2.183 21 E HA 0.635 4.979 4.350 -0.011 0.000 0.271 21 E C -1.678 174.915 176.600 -0.011 0.000 0.919 21 E CA -0.639 55.757 56.400 -0.008 0.000 0.781 21 E CB 1.774 31.470 29.700 -0.006 0.000 1.140 21 E HN 0.605 nan 8.360 nan 0.000 0.402 22 A N 3.209 126.023 122.820 -0.010 0.000 2.539 22 A HA 0.536 4.850 4.320 -0.011 0.000 0.296 22 A C -1.837 175.740 177.584 -0.011 0.000 1.073 22 A CA -0.736 51.294 52.037 -0.012 0.000 0.700 22 A CB 1.224 20.216 19.000 -0.013 0.000 1.296 22 A HN 0.519 nan 8.150 nan 0.000 0.405 23 L N 1.573 122.789 121.223 -0.013 0.000 2.276 23 L HA 0.476 4.809 4.340 -0.011 0.000 0.286 23 L C -0.498 176.363 176.870 -0.016 0.000 1.061 23 L CA -0.249 54.582 54.840 -0.014 0.000 0.807 23 L CB 0.546 42.596 42.059 -0.015 0.000 1.177 23 L HN 0.592 nan 8.230 nan 0.000 0.429 24 L N 5.081 126.293 121.223 -0.018 0.000 2.456 24 L HA 0.195 4.528 4.340 -0.011 0.000 0.277 24 L C -0.343 176.513 176.870 -0.023 0.000 1.124 24 L CA 0.068 54.895 54.840 -0.021 0.000 0.880 24 L CB 0.173 42.218 42.059 -0.025 0.000 1.192 24 L HN 0.595 nan 8.230 nan 0.000 0.463 25 D N 1.977 122.365 120.400 -0.020 0.000 2.438 25 D HA 0.097 4.731 4.640 -0.011 0.000 0.257 25 D C 1.247 177.536 176.300 -0.018 0.000 1.148 25 D CA -0.411 53.577 54.000 -0.020 0.000 0.902 25 D CB 1.274 42.064 40.800 -0.017 0.000 1.062 25 D HN 0.563 nan 8.370 nan 0.000 0.518 26 T N -0.273 114.268 114.554 -0.022 0.000 2.929 26 T HA -0.052 4.292 4.350 -0.011 0.000 0.271 26 T C 1.841 176.532 174.700 -0.014 0.000 1.085 26 T CA 0.858 62.949 62.100 -0.017 0.000 1.125 26 T CB -0.120 68.737 68.868 -0.018 0.000 0.874 26 T HN 0.310 nan 8.240 nan 0.000 0.494 27 G N 0.879 109.668 108.800 -0.018 0.000 2.848 27 G HA2 0.422 4.375 3.960 -0.011 0.000 0.208 27 G HA3 0.422 4.375 3.960 -0.011 0.000 0.208 27 G C 0.459 175.354 174.900 -0.008 0.000 1.152 27 G CA 0.086 45.177 45.100 -0.015 0.000 0.789 27 G HN 0.856 nan 8.290 nan 0.000 0.531 28 A N 0.422 123.238 122.820 -0.006 0.000 2.258 28 A HA 0.525 4.838 4.320 -0.011 0.000 0.316 28 A C 0.683 178.269 177.584 0.002 0.000 1.279 28 A CA -0.514 51.523 52.037 -0.001 0.000 0.876 28 A CB 0.845 19.844 19.000 -0.002 0.000 1.170 28 A HN 0.044 nan 8.150 nan 0.000 0.520 29 D N 1.032 121.436 120.400 0.006 0.000 2.144 29 D HA -0.066 4.568 4.640 -0.011 0.000 0.199 29 D C 0.036 176.342 176.300 0.011 0.000 0.984 29 D CA 1.531 55.536 54.000 0.008 0.000 0.834 29 D CB 0.278 41.085 40.800 0.011 0.000 0.955 29 D HN 0.605 nan 8.370 nan 0.000 0.465 30 D N -0.480 119.928 120.400 0.013 0.000 2.392 30 D HA 0.251 4.884 4.640 -0.011 0.000 0.246 30 D C -0.317 175.991 176.300 0.012 0.000 1.013 30 D CA -0.272 53.738 54.000 0.016 0.000 0.993 30 D CB 1.572 42.386 40.800 0.023 0.000 1.219 30 D HN -0.272 nan 8.370 nan 0.000 0.538 31 T N 0.643 115.206 114.554 0.015 0.000 2.744 31 T HA 0.439 4.782 4.350 -0.011 0.000 0.291 31 T C -0.262 174.445 174.700 0.011 0.000 0.957 31 T CA -0.464 61.642 62.100 0.009 0.000 1.002 31 T CB 0.682 69.556 68.868 0.009 0.000 0.919 31 T HN 0.034 nan 8.240 nan 0.000 0.468 32 V N 5.713 125.629 119.914 0.003 0.000 2.483 32 V HA 0.516 4.630 4.120 -0.011 0.000 0.297 32 V C -0.397 175.690 176.094 -0.011 0.000 1.027 32 V CA -0.887 61.413 62.300 0.000 0.000 0.855 32 V CB 1.572 33.396 31.823 0.002 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.120 124.332 121.223 -0.019 0.000 2.342 33 L HA 0.593 4.926 4.340 -0.011 0.000 0.271 33 L C 0.567 177.414 176.870 -0.037 0.000 1.008 33 L CA -0.738 54.083 54.840 -0.032 0.000 0.818 33 L CB 2.269 44.300 42.059 -0.046 0.000 1.296 33 L HN 0.646 nan 8.230 nan 0.000 0.427 34 E N 0.993 121.170 120.200 -0.037 0.000 2.455 34 E HA -0.040 4.304 4.350 -0.011 0.000 0.259 34 E C -0.157 176.412 176.600 -0.052 0.000 1.245 34 E CA -0.374 56.002 56.400 -0.040 0.000 1.013 34 E CB 0.395 30.073 29.700 -0.035 0.000 0.978 34 E HN 0.335 nan 8.360 nan 0.000 0.479 35 E N 1.284 121.454 120.200 -0.051 0.000 2.708 35 E HA -0.081 4.262 4.350 -0.011 0.000 0.260 35 E C -0.304 176.258 176.600 -0.063 0.000 0.937 35 E CA 0.965 57.329 56.400 -0.059 0.000 0.953 35 E CB 0.020 29.692 29.700 -0.048 0.000 0.915 35 E HN 0.490 nan 8.360 nan 0.000 0.487 36 M N 1.829 121.381 119.600 -0.080 0.000 2.755 36 M HA 0.352 4.826 4.480 -0.011 0.000 0.276 36 M C -1.174 175.060 176.300 -0.109 0.000 1.129 36 M CA -1.025 54.223 55.300 -0.087 0.000 0.832 36 M CB 1.365 33.905 32.600 -0.099 0.000 1.700 36 M HN 0.146 nan 8.290 nan 0.000 0.518 37 N N 1.271 119.917 118.700 -0.089 0.000 2.508 37 N HA 0.833 5.566 4.740 -0.011 0.000 0.285 37 N C -1.963 173.450 175.510 -0.161 0.000 1.144 37 N CA -0.273 52.733 53.050 -0.072 0.000 0.978 37 N CB 1.275 39.756 38.487 -0.009 0.000 1.180 37 N HN 0.773 nan 8.380 nan 0.000 0.484 38 L N 2.337 123.446 121.223 -0.190 0.000 2.445 38 L HA 0.471 4.804 4.340 -0.011 0.000 0.262 38 L C -2.252 174.612 176.870 -0.010 0.000 0.974 38 L CA -1.927 52.737 54.840 -0.294 0.000 0.822 38 L CB 2.589 44.094 42.059 -0.922 0.000 1.339 38 L HN 0.518 nan 8.230 nan 0.000 0.409 39 P HA 0.169 nan 4.420 nan 0.000 0.260 39 P C 0.183 177.601 177.300 0.197 0.000 1.172 39 P CA 0.738 63.892 63.100 0.090 0.000 0.760 39 P CB 0.586 32.313 31.700 0.046 0.000 0.773 40 G N 0.431 109.367 108.800 0.227 0.000 2.483 40 G HA2 0.287 4.241 3.960 -0.011 0.000 0.521 40 G HA3 0.287 4.241 3.960 -0.011 0.000 0.521 40 G C -0.479 174.589 174.900 0.280 0.000 1.278 40 G CA -0.395 44.847 45.100 0.238 0.000 0.965 40 G HN 0.661 nan 8.290 nan 0.000 0.504 41 R N -0.698 119.896 120.500 0.157 0.000 2.553 41 R HA 0.880 5.213 4.340 -0.011 0.000 0.263 41 R C 0.367 176.673 176.300 0.010 0.000 1.066 41 R CA 0.588 56.693 56.100 0.008 0.000 1.135 41 R CB 0.648 nan 30.300 nan 0.000 1.148 41 R HN 2.070 nan 8.270 nan 0.000 0.558 42 W N -2.968 118.170 121.300 -0.271 0.000 3.066 42 W HA 0.698 5.352 4.660 -0.011 0.000 0.330 42 W C -0.865 175.525 176.519 -0.214 0.000 1.253 42 W CA -0.673 56.441 57.345 -0.386 0.000 1.187 42 W CB 0.564 29.533 29.460 -0.820 0.000 1.434 42 W HN 0.947 nan 8.180 nan 0.000 0.572 43 K N 1.643 122.132 120.400 0.148 0.000 2.259 43 K HA 0.781 5.095 4.320 -0.011 0.000 0.252 43 K C -3.017 173.747 176.600 0.273 0.000 0.936 43 K CA -1.555 54.790 56.287 0.096 0.000 0.810 43 K CB 1.081 nan 32.500 nan 0.000 1.143 43 K HN 0.284 nan 8.250 nan 0.000 0.427 44 P HA 0.575 nan 4.420 nan 0.000 0.274 44 P C -0.397 176.984 177.300 0.135 0.000 1.237 44 P CA -0.263 62.992 63.100 0.259 0.000 0.793 44 P CB 1.079 32.919 31.700 0.234 0.000 0.977 45 K N 0.567 121.031 120.400 0.107 0.000 2.578 45 K HA 0.759 5.072 4.320 -0.011 0.000 0.287 45 K C -1.230 175.421 176.600 0.084 0.000 1.010 45 K CA -0.653 55.680 56.287 0.077 0.000 0.889 45 K CB 1.215 33.754 32.500 0.065 0.000 1.514 45 K HN 0.460 nan 8.250 nan 0.000 0.424 46 M N 1.410 121.056 119.600 0.078 0.000 2.530 46 M HA 0.760 5.234 4.480 -0.011 0.000 0.307 46 M C -0.430 175.927 176.300 0.095 0.000 1.161 46 M CA -1.036 54.335 55.300 0.119 0.000 0.903 46 M CB 1.510 34.172 32.600 0.103 0.000 1.711 46 M HN 0.875 nan 8.290 nan 0.000 0.451 47 I N -1.429 119.218 120.570 0.128 0.000 2.994 47 I HA 1.031 5.195 4.170 -0.011 0.000 0.306 47 I C -0.487 175.708 176.117 0.130 0.000 1.195 47 I CA -0.852 60.504 61.300 0.094 0.000 1.001 47 I CB 2.489 40.528 38.000 0.065 0.000 1.244 47 I HN 0.675 nan 8.210 nan 0.000 0.437 48 G N 0.538 109.394 108.800 0.093 0.000 2.630 48 G HA2 0.851 4.805 3.960 -0.011 0.000 0.296 48 G HA3 0.851 4.805 3.960 -0.011 0.000 0.296 48 G C -0.915 174.021 174.900 0.060 0.000 1.285 48 G CA -0.535 44.627 45.100 0.103 0.000 0.958 48 G HN 1.151 nan 8.290 nan 0.000 0.479 49 G N -1.071 107.761 108.800 0.054 0.000 2.753 49 G HA2 0.415 4.369 3.960 -0.011 0.000 0.303 49 G HA3 0.415 4.369 3.960 -0.011 0.000 0.303 49 G C 0.601 175.518 174.900 0.028 0.000 1.242 49 G CA -0.127 44.991 45.100 0.030 0.000 0.810 49 G HN 0.596 nan 8.290 nan 0.000 0.515 50 I N 0.905 121.484 120.570 0.014 0.000 2.113 50 I HA -0.065 4.098 4.170 -0.011 0.000 0.242 50 I C 2.495 178.620 176.117 0.015 0.000 1.064 50 I CA 2.686 63.992 61.300 0.010 0.000 1.320 50 I CB -0.009 37.991 38.000 0.000 0.000 1.028 50 I HN 0.522 nan 8.210 nan 0.000 0.406 51 G N -1.248 107.558 108.800 0.011 0.000 3.284 51 G HA2 0.520 4.473 3.960 -0.011 0.000 0.236 51 G HA3 0.520 4.473 3.960 -0.011 0.000 0.236 51 G C 0.495 175.408 174.900 0.022 0.000 1.158 51 G CA 0.425 45.531 45.100 0.009 0.000 0.774 51 G HN 0.817 nan 8.290 nan 0.000 0.545 52 G N -0.220 108.614 108.800 0.056 0.000 2.236 52 G HA2 0.366 4.319 3.960 -0.011 0.000 0.231 52 G HA3 0.366 4.319 3.960 -0.011 0.000 0.231 52 G C -0.654 174.357 174.900 0.184 0.000 1.334 52 G CA -0.357 44.819 45.100 0.126 0.000 1.137 52 G HN 0.934 nan 8.290 nan 0.000 0.482 53 F N 0.260 120.209 119.950 -0.002 0.000 2.611 53 F HA 0.923 5.450 4.527 -0.000 0.000 0.324 53 F C -0.073 175.726 175.800 -0.001 0.000 1.061 53 F CA -1.340 56.660 58.000 -0.001 0.000 0.954 53 F CB 1.557 40.558 39.000 0.002 0.000 1.301 53 F HN 0.937 nan 8.300 nan 0.000 0.482 54 I N -1.900 118.730 120.570 0.099 0.000 2.894 54 I HA 0.829 4.993 4.170 -0.011 0.000 0.302 54 I C -0.761 175.433 176.117 0.129 0.000 1.188 54 I CA -1.417 59.864 61.300 -0.031 0.000 1.014 54 I CB 1.628 39.597 38.000 -0.052 0.000 1.242 54 I HN 0.970 nan 8.210 nan 0.000 0.430 55 K N 3.672 124.125 120.400 0.087 0.000 2.249 55 K HA 0.738 5.052 4.320 -0.011 0.000 0.280 55 K C -0.438 176.182 176.600 0.035 0.000 1.033 55 K CA 0.009 56.356 56.287 0.100 0.000 0.946 55 K CB 0.919 nan 32.500 nan 0.000 1.005 55 K HN 1.035 nan 8.250 nan 0.000 0.469 56 V N -1.351 118.582 119.914 0.032 0.000 3.126 56 V HA 0.771 4.885 4.120 -0.011 0.000 0.314 56 V C -0.507 175.560 176.094 -0.045 0.000 1.138 56 V CA -1.461 60.832 62.300 -0.012 0.000 1.034 56 V CB 1.978 33.807 31.823 0.010 0.000 1.075 56 V HN 0.877 nan 8.190 nan 0.000 0.442 57 R N 1.391 121.807 120.500 -0.139 0.000 2.460 57 R HA 0.600 4.933 4.340 -0.011 0.000 0.303 57 R C -0.858 175.404 176.300 -0.065 0.000 0.968 57 R CA -0.552 55.396 56.100 -0.252 0.000 0.889 57 R CB 1.915 31.658 30.300 -0.928 0.000 1.123 57 R HN 0.897 nan 8.270 nan 0.000 0.455 58 Q N 2.875 122.674 119.800 -0.001 0.000 2.333 58 Q HA 0.271 4.605 4.340 -0.011 0.000 0.265 58 Q C -1.627 174.407 176.000 0.058 0.000 0.989 58 Q CA -0.592 55.260 55.803 0.081 0.000 0.842 58 Q CB 0.956 29.746 28.738 0.086 0.000 1.262 58 Q HN 0.571 nan 8.270 nan 0.000 0.451 59 Y N 2.370 122.725 120.300 0.092 0.000 2.341 59 Y HA 0.328 4.871 4.550 -0.012 0.000 0.338 59 Y C -0.279 175.664 175.900 0.072 0.000 0.965 59 Y CA -0.821 57.344 58.100 0.107 0.000 1.108 59 Y CB 1.570 40.071 38.460 0.068 0.000 1.180 59 Y HN 0.611 nan 8.280 nan 0.000 0.458 60 D N 2.126 122.649 120.400 0.205 0.000 2.340 60 D HA 0.194 4.828 4.640 -0.011 0.000 0.251 60 D C -0.285 176.087 176.300 0.121 0.000 1.080 60 D CA -0.361 53.718 54.000 0.131 0.000 0.971 60 D CB 1.035 41.888 40.800 0.087 0.000 1.137 60 D HN 0.582 nan 8.370 nan 0.000 0.475 61 Q N -0.597 119.253 119.800 0.083 0.000 2.451 61 Q HA -0.172 4.162 4.340 -0.011 0.000 0.305 61 Q C -0.540 175.498 176.000 0.063 0.000 1.345 61 Q CA 0.414 56.256 55.803 0.065 0.000 0.854 61 Q CB -1.058 27.716 28.738 0.059 0.000 1.162 61 Q HN 0.310 nan 8.270 nan 0.000 0.440 62 I N 0.776 121.381 120.570 0.058 0.000 2.428 62 I HA 0.330 4.494 4.170 -0.011 0.000 0.296 62 I C 0.314 176.442 176.117 0.018 0.000 0.985 62 I CA -1.123 60.196 61.300 0.031 0.000 1.260 62 I CB 1.209 39.214 38.000 0.007 0.000 1.389 62 I HN 0.246 nan 8.210 nan 0.000 0.484 63 L N 7.932 129.160 121.223 0.008 0.000 2.292 63 L HA 0.583 4.917 4.340 -0.011 0.000 0.284 63 L C -0.478 176.392 176.870 -0.001 0.000 1.065 63 L CA 0.110 54.955 54.840 0.008 0.000 0.806 63 L CB 0.759 42.823 42.059 0.008 0.000 1.175 63 L HN 0.560 nan 8.230 nan 0.000 0.431 64 I N 3.334 123.908 120.570 0.007 0.000 2.619 64 I HA 0.460 4.624 4.170 -0.011 0.000 0.292 64 I C -1.293 174.834 176.117 0.018 0.000 1.100 64 I CA -0.446 60.857 61.300 0.004 0.000 1.043 64 I CB 2.006 40.004 38.000 -0.004 0.000 1.239 64 I HN 0.679 nan 8.210 nan 0.000 0.420 65 E N 7.865 128.075 120.200 0.017 0.000 2.109 65 E HA 0.481 4.825 4.350 -0.011 0.000 0.278 65 E C -1.055 175.567 176.600 0.036 0.000 0.954 65 E CA -0.540 55.880 56.400 0.033 0.000 0.779 65 E CB 2.096 31.811 29.700 0.025 0.000 1.093 65 E HN 0.513 nan 8.360 nan 0.000 0.401 66 I N 2.383 122.987 120.570 0.057 0.000 2.355 66 I HA 0.110 4.274 4.170 -0.011 0.000 0.288 66 I C 0.279 176.443 176.117 0.078 0.000 0.999 66 I CA -0.774 60.551 61.300 0.041 0.000 1.163 66 I CB 1.376 39.384 38.000 0.014 0.000 1.316 66 I HN 0.735 nan 8.210 nan 0.000 0.454 67 C N 5.710 125.049 119.300 0.064 0.000 4.056 67 C HA -0.203 4.250 4.460 -0.011 0.000 0.298 67 C C 1.645 176.730 174.990 0.159 0.000 1.456 67 C CA 1.006 60.082 59.018 0.096 0.000 2.037 67 C CB -2.352 25.438 27.740 0.083 0.000 1.295 67 C HN 1.289 nan 8.230 nan 0.000 0.733 68 G N -1.041 107.823 108.800 0.106 0.000 2.159 68 G HA2 -0.244 3.710 3.960 -0.011 0.000 0.256 68 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.256 68 G C -0.082 174.841 174.900 0.039 0.000 0.977 68 G CA 0.541 45.678 45.100 0.061 0.000 0.652 68 G HN 0.887 nan 8.290 nan 0.000 0.531 69 H N 1.218 120.289 119.070 0.002 0.000 2.594 69 H HA 0.274 4.824 4.556 -0.010 0.000 0.304 69 H C 0.314 175.643 175.328 0.002 0.000 1.068 69 H CA -0.425 55.625 56.048 0.003 0.000 1.308 69 H CB 0.782 30.547 29.762 0.004 0.000 1.409 69 H HN 0.225 nan 8.280 nan 0.000 0.460 70 K N 2.928 123.374 120.400 0.076 0.000 2.270 70 K HA 0.317 4.631 4.320 -0.011 0.000 0.276 70 K C 0.030 176.664 176.600 0.057 0.000 1.023 70 K CA -0.410 55.907 56.287 0.050 0.000 0.955 70 K CB 1.557 34.070 32.500 0.023 0.000 0.975 70 K HN 0.363 nan 8.250 nan 0.000 0.471 71 V N -0.293 119.647 119.914 0.044 0.000 3.147 71 V HA 0.614 4.728 4.120 -0.011 0.000 0.306 71 V C -0.818 175.293 176.094 0.028 0.000 1.209 71 V CA -1.131 61.192 62.300 0.039 0.000 1.023 71 V CB 1.824 33.670 31.823 0.039 0.000 1.059 71 V HN 0.669 nan 8.190 nan 0.000 0.435 72 I N 1.854 122.441 120.570 0.028 0.000 2.466 72 I HA 0.894 5.057 4.170 -0.011 0.000 0.289 72 I C 0.488 176.623 176.117 0.030 0.000 1.026 72 I CA 0.030 61.346 61.300 0.027 0.000 1.078 72 I CB 1.775 39.791 38.000 0.027 0.000 1.249 72 I HN 1.193 nan 8.210 nan 0.000 0.429 73 G N 3.182 112.001 108.800 0.033 0.000 2.554 73 G HA2 0.345 4.298 3.960 -0.011 0.000 0.306 73 G HA3 0.345 4.298 3.960 -0.011 0.000 0.306 73 G C -1.318 173.612 174.900 0.050 0.000 1.320 73 G CA -0.462 44.661 45.100 0.037 0.000 0.800 73 G HN 0.309 nan 8.290 nan 0.000 0.481 74 T N 0.276 114.863 114.554 0.054 0.000 2.869 74 T HA 0.515 4.858 4.350 -0.011 0.000 0.295 74 T C -0.219 174.521 174.700 0.065 0.000 0.987 74 T CA 0.024 62.168 62.100 0.074 0.000 1.109 74 T CB 1.321 70.229 68.868 0.067 0.000 0.932 74 T HN 0.477 nan 8.240 nan 0.000 0.518 75 V N 4.911 124.878 119.914 0.088 0.000 2.588 75 V HA 0.462 4.576 4.120 -0.011 0.000 0.304 75 V C -0.256 175.901 176.094 0.105 0.000 1.042 75 V CA -0.889 61.447 62.300 0.062 0.000 0.877 75 V CB 1.745 33.574 31.823 0.009 0.000 0.996 75 V HN 0.707 nan 8.190 nan 0.000 0.425 76 L N 4.867 126.132 121.223 0.069 0.000 2.322 76 L HA 0.751 5.084 4.340 -0.011 0.000 0.279 76 L C -0.749 176.145 176.870 0.039 0.000 1.036 76 L CA -0.826 54.059 54.840 0.075 0.000 0.807 76 L CB 1.878 43.966 42.059 0.048 0.000 1.226 76 L HN 0.321 nan 8.230 nan 0.000 0.433 77 V N 1.440 121.375 119.914 0.036 0.000 2.588 77 V HA 0.953 5.066 4.120 -0.011 0.000 0.304 77 V C 0.244 176.308 176.094 -0.049 0.000 1.042 77 V CA -0.238 62.052 62.300 -0.016 0.000 0.877 77 V CB 1.471 33.283 31.823 -0.019 0.000 0.996 77 V HN 1.034 nan 8.190 nan 0.000 0.425 78 G N 4.848 113.619 108.800 -0.049 0.000 2.325 78 G HA2 0.401 4.354 3.960 -0.011 0.000 0.295 78 G HA3 0.401 4.354 3.960 -0.011 0.000 0.295 78 G C -3.078 171.796 174.900 -0.044 0.000 1.274 78 G CA -0.364 44.704 45.100 -0.053 0.000 0.857 78 G HN 0.403 nan 8.290 nan 0.000 0.499 79 P HA 0.193 nan 4.420 nan 0.000 0.226 79 P C 0.460 177.736 177.300 -0.040 0.000 1.758 79 P CA 0.226 63.300 63.100 -0.044 0.000 0.896 79 P CB -0.220 31.448 31.700 -0.052 0.000 1.784 80 T N 1.698 116.233 114.554 -0.032 0.000 2.919 80 T HA 0.175 4.518 4.350 -0.011 0.000 0.302 80 T C -1.208 173.476 174.700 -0.028 0.000 1.031 80 T CA -1.518 60.566 62.100 -0.027 0.000 1.127 80 T CB 0.412 69.268 68.868 -0.020 0.000 0.952 80 T HN 0.021 nan 8.240 nan 0.000 0.540 81 P HA 0.144 nan 4.420 nan 0.000 0.230 81 P C 0.279 177.566 177.300 -0.021 0.000 1.158 81 P CA 0.554 63.640 63.100 -0.024 0.000 0.769 81 P CB 0.273 31.960 31.700 -0.023 0.000 0.807 82 T N -0.163 114.379 114.554 -0.020 0.000 2.942 82 T HA 0.231 4.574 4.350 -0.011 0.000 0.327 82 T C -1.089 173.601 174.700 -0.018 0.000 1.360 82 T CA -0.708 61.381 62.100 -0.018 0.000 1.055 82 T CB 0.713 69.572 68.868 -0.016 0.000 1.261 82 T HN -0.259 nan 8.240 nan 0.000 0.485 83 N N 2.155 120.844 118.700 -0.018 0.000 2.468 83 N HA 0.342 5.075 4.740 -0.011 0.000 0.265 83 N C -0.175 175.325 175.510 -0.015 0.000 1.199 83 N CA 0.007 53.046 53.050 -0.018 0.000 0.928 83 N CB 1.027 39.502 38.487 -0.020 0.000 1.059 83 N HN 0.540 nan 8.380 nan 0.000 0.467 84 V N 0.288 120.194 119.914 -0.013 0.000 2.588 84 V HA 0.527 4.641 4.120 -0.011 0.000 0.304 84 V C -0.351 175.737 176.094 -0.010 0.000 1.042 84 V CA -1.025 61.268 62.300 -0.012 0.000 0.877 84 V CB 1.917 33.734 31.823 -0.010 0.000 0.996 84 V HN 0.257 nan 8.190 nan 0.000 0.425 85 I N 4.877 125.440 120.570 -0.011 0.000 2.304 85 I HA 0.623 4.786 4.170 -0.011 0.000 0.291 85 I C 1.052 177.164 176.117 -0.009 0.000 1.018 85 I CA 0.323 61.617 61.300 -0.010 0.000 1.260 85 I CB 0.597 38.589 38.000 -0.014 0.000 1.390 85 I HN 0.949 nan 8.210 nan 0.000 0.475 86 G N 5.699 114.497 108.800 -0.004 0.000 2.557 86 G HA2 0.385 4.339 3.960 -0.011 0.000 0.302 86 G HA3 0.385 4.339 3.960 -0.011 0.000 0.302 86 G C 0.844 175.743 174.900 -0.002 0.000 1.311 86 G CA -0.537 44.562 45.100 -0.002 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.089 120.589 120.500 0.000 0.000 2.152 87 R HA -0.124 4.209 4.340 -0.011 0.000 0.232 87 R C 2.484 178.787 176.300 0.004 0.000 1.117 87 R CA 1.327 57.427 56.100 0.001 0.000 0.981 87 R CB -0.170 30.131 30.300 0.002 0.000 0.870 87 R HN 0.720 nan 8.270 nan 0.000 0.451 88 N N 1.359 120.064 118.700 0.008 0.000 2.137 88 N HA -0.219 4.515 4.740 -0.011 0.000 0.190 88 N C 1.563 177.079 175.510 0.011 0.000 1.017 88 N CA 1.612 54.669 53.050 0.012 0.000 0.859 88 N CB -0.360 38.137 38.487 0.017 0.000 1.002 88 N HN 0.298 nan 8.380 nan 0.000 0.428 89 L N -0.206 121.021 121.223 0.007 0.000 2.298 89 L HA 0.186 4.520 4.340 -0.011 0.000 0.209 89 L C 2.559 179.426 176.870 -0.005 0.000 1.084 89 L CA 0.039 54.882 54.840 0.005 0.000 0.816 89 L CB -0.223 41.838 42.059 0.004 0.000 0.967 89 L HN 0.007 nan 8.230 nan 0.000 0.460 90 L N 0.220 121.436 121.223 -0.011 0.000 2.042 90 L HA -0.206 4.127 4.340 -0.011 0.000 0.210 90 L C 2.863 179.723 176.870 -0.018 0.000 1.076 90 L CA 2.032 56.858 54.840 -0.022 0.000 0.749 90 L CB -1.080 40.967 42.059 -0.019 0.000 0.893 90 L HN 0.450 nan 8.230 nan 0.000 0.432 91 T N -2.871 111.680 114.554 -0.006 0.000 2.720 91 T HA -0.281 4.062 4.350 -0.011 0.000 0.268 91 T C 1.718 176.420 174.700 0.004 0.000 1.037 91 T CA 1.337 63.437 62.100 -0.000 0.000 1.144 91 T CB -0.434 68.437 68.868 0.005 0.000 0.864 91 T HN 0.419 nan 8.240 nan 0.000 0.444 92 Q N 0.962 120.766 119.800 0.007 0.000 2.297 92 Q HA 0.153 4.487 4.340 -0.011 0.000 0.204 92 Q C 2.347 178.362 176.000 0.026 0.000 0.962 92 Q CA 1.091 56.905 55.803 0.019 0.000 0.879 92 Q CB -0.423 28.329 28.738 0.023 0.000 0.947 92 Q HN 0.846 nan 8.270 nan 0.000 0.462 93 I N -4.174 116.394 120.570 -0.004 0.000 3.883 93 I HA 0.373 4.537 4.170 -0.011 0.000 0.326 93 I C 0.694 176.782 176.117 -0.048 0.000 1.283 93 I CA 0.475 61.758 61.300 -0.030 0.000 1.161 93 I CB 0.115 38.012 38.000 -0.171 0.000 1.012 93 I HN 0.135 nan 8.210 nan 0.000 0.421 94 G N 1.921 110.710 108.800 -0.018 0.000 2.212 94 G HA2 -0.292 3.662 3.960 -0.011 0.000 0.255 94 G HA3 -0.292 3.662 3.960 -0.011 0.000 0.255 94 G C 0.106 174.989 174.900 -0.028 0.000 1.062 94 G CA 0.085 45.179 45.100 -0.009 0.000 0.815 94 G HN 0.619 nan 8.290 nan 0.000 0.497 95 C N 1.984 121.260 119.300 -0.040 0.000 2.435 95 C HA 0.866 5.320 4.460 -0.011 0.000 0.375 95 C C 1.133 176.113 174.990 -0.016 0.000 1.281 95 C CA 0.652 59.645 59.018 -0.041 0.000 1.963 95 C CB -0.143 27.563 27.740 -0.057 0.000 2.490 95 C HN 1.102 nan 8.230 nan 0.000 0.557 96 T N 4.623 119.173 114.554 -0.006 0.000 2.924 96 T HA 0.635 4.979 4.350 -0.011 0.000 0.291 96 T C -0.684 174.030 174.700 0.025 0.000 1.045 96 T CA -0.788 61.318 62.100 0.011 0.000 1.015 96 T CB 1.068 69.944 68.868 0.012 0.000 1.103 96 T HN 0.651 nan 8.240 nan 0.000 0.496 97 L N 2.030 123.282 121.223 0.048 0.000 2.334 97 L HA 0.559 4.892 4.340 -0.011 0.000 0.277 97 L C 0.258 177.205 176.870 0.127 0.000 1.075 97 L CA -0.789 54.103 54.840 0.086 0.000 0.804 97 L CB 0.897 43.021 42.059 0.109 0.000 1.174 97 L HN 0.696 nan 8.230 nan 0.000 0.438 98 N N 3.082 121.880 118.700 0.163 0.000 2.287 98 N HA 0.602 5.336 4.740 -0.011 0.000 0.289 98 N C -1.300 174.376 175.510 0.276 0.000 1.066 98 N CA -0.354 52.784 53.050 0.146 0.000 0.841 98 N CB 2.831 41.358 38.487 0.067 0.000 1.599 98 N HN 0.451 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.946 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574