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 3hbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE XGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.618 120.429 119.800 0.017 0.000 2.333 2 Q HA 0.714 5.052 4.340 -0.003 0.000 0.267 2 Q C -1.228 174.783 176.000 0.017 0.000 1.012 2 Q CA -0.741 55.070 55.803 0.013 0.000 0.824 2 Q CB 1.353 30.103 28.738 0.021 0.000 1.290 2 Q HN 0.423 nan 8.270 nan 0.000 0.449 3 I N 3.841 124.415 120.570 0.007 0.000 2.382 3 I HA 0.279 4.447 4.170 -0.003 0.000 0.286 3 I C 0.412 176.526 176.117 -0.004 0.000 1.002 3 I CA -0.732 60.574 61.300 0.010 0.000 1.135 3 I CB 1.823 39.823 38.000 0.000 0.000 1.288 3 I HN 0.734 nan 8.210 nan 0.000 0.448 4 T N 3.469 118.032 114.554 0.016 0.000 2.788 4 T HA 0.478 4.826 4.350 -0.003 0.000 0.280 4 T C 0.459 175.105 174.700 -0.090 0.000 0.984 4 T CA -0.550 61.520 62.100 -0.050 0.000 0.972 4 T CB 1.310 70.201 68.868 0.039 0.000 1.039 4 T HN 0.491 nan 8.240 nan 0.000 0.530 5 L N -0.454 120.611 121.223 -0.264 0.000 3.014 5 L HA 0.330 4.668 4.340 -0.003 0.000 0.263 5 L C 1.170 177.944 176.870 -0.159 0.000 1.207 5 L CA -0.555 54.166 54.840 -0.197 0.000 1.017 5 L CB -0.164 41.760 42.059 -0.225 0.000 1.360 5 L HN 0.768 nan 8.230 nan 0.000 0.560 6 W N 1.773 123.064 121.300 -0.015 0.000 2.374 6 W HA -0.112 4.544 4.660 -0.006 0.000 0.288 6 W C 1.377 177.888 176.519 -0.014 0.000 1.218 6 W CA 0.466 57.803 57.345 -0.014 0.000 1.245 6 W CB 0.142 29.596 29.460 -0.011 0.000 1.126 6 W HN 0.111 nan 8.180 nan 0.000 0.545 7 K N -0.113 120.413 120.400 0.210 0.000 2.352 7 K HA 0.513 4.831 4.320 -0.003 0.000 0.240 7 K C -0.206 176.429 176.600 0.058 0.000 1.017 7 K CA -1.003 55.352 56.287 0.113 0.000 0.851 7 K CB 0.983 33.541 32.500 0.097 0.000 1.261 7 K HN -0.271 nan 8.250 nan 0.000 0.451 8 R N 1.359 121.880 120.500 0.035 0.000 2.537 8 R HA 0.038 4.376 4.340 -0.003 0.000 0.281 8 R C -1.893 174.415 176.300 0.013 0.000 0.988 8 R CA -1.032 55.076 56.100 0.013 0.000 1.077 8 R CB -0.061 30.243 30.300 0.008 0.000 0.932 8 R HN 0.491 nan 8.270 nan 0.000 0.409 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.768 176.532 177.300 -0.000 0.000 1.769 9 P CA 0.235 63.335 63.100 0.000 0.000 1.102 9 P CB 0.116 31.808 31.700 -0.013 0.000 1.937 10 L N 3.542 124.769 121.223 0.006 0.000 2.289 10 L HA 0.551 4.889 4.340 -0.003 0.000 0.285 10 L C 0.833 177.706 176.870 0.006 0.000 1.049 10 L CA -0.876 53.966 54.840 0.004 0.000 0.804 10 L CB 1.732 43.794 42.059 0.005 0.000 1.195 10 L HN 0.129 nan 8.230 nan 0.000 0.428 11 V N -0.818 119.098 119.914 0.003 0.000 3.160 11 V HA 0.616 4.734 4.120 -0.003 0.000 0.310 11 V C -0.156 175.942 176.094 0.006 0.000 1.181 11 V CA -0.655 61.649 62.300 0.007 0.000 1.047 11 V CB 1.948 33.775 31.823 0.007 0.000 1.068 11 V HN 0.622 nan 8.190 nan 0.000 0.441 12 T N 3.829 118.389 114.554 0.010 0.000 2.817 12 T HA 0.694 5.043 4.350 -0.003 0.000 0.293 12 T C -0.037 174.669 174.700 0.010 0.000 0.964 12 T CA 0.116 62.220 62.100 0.008 0.000 1.085 12 T CB 0.444 69.317 68.868 0.009 0.000 0.921 12 T HN 0.923 nan 8.240 nan 0.000 0.502 13 I N 0.258 120.830 120.570 0.004 0.000 2.846 13 I HA 0.803 4.971 4.170 -0.003 0.000 0.307 13 I C -0.438 175.678 176.117 -0.002 0.000 1.053 13 I CA -1.526 59.776 61.300 0.003 0.000 1.050 13 I CB 2.180 40.178 38.000 -0.002 0.000 1.239 13 I HN 0.385 nan 8.210 nan 0.000 0.439 14 R N 4.501 125.000 120.500 -0.002 0.000 2.437 14 R HA 0.799 5.137 4.340 -0.003 0.000 0.310 14 R C -1.708 174.582 176.300 -0.016 0.000 0.955 14 R CA -0.648 55.446 56.100 -0.009 0.000 0.851 14 R CB 1.771 32.068 30.300 -0.005 0.000 1.161 14 R HN 0.912 nan 8.270 nan 0.000 0.446 15 I N 3.280 123.833 120.570 -0.029 0.000 2.610 15 I HA 0.388 4.557 4.170 -0.003 0.000 0.289 15 I C 0.292 176.375 176.117 -0.057 0.000 1.163 15 I CA 0.058 61.332 61.300 -0.044 0.000 1.044 15 I CB 2.008 39.975 38.000 -0.056 0.000 1.251 15 I HN 0.885 nan 8.210 nan 0.000 0.424 16 G N 4.546 113.310 108.800 -0.060 0.000 2.225 16 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.267 16 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.267 16 G C 1.064 175.938 174.900 -0.044 0.000 1.024 16 G CA 0.530 45.590 45.100 -0.066 0.000 0.784 16 G HN 2.142 nan 8.290 nan 0.000 0.507 17 G N -2.309 106.472 108.800 -0.032 0.000 2.179 17 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 17 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 17 G C 0.171 175.058 174.900 -0.022 0.000 0.977 17 G CA 1.020 46.107 45.100 -0.022 0.000 0.641 17 G HN 1.077 nan 8.290 nan 0.000 0.533 18 Q N -0.289 119.494 119.800 -0.028 0.000 2.312 18 Q HA 0.621 4.959 4.340 -0.003 0.000 0.263 18 Q C 0.203 176.189 176.000 -0.023 0.000 0.995 18 Q CA -0.598 55.189 55.803 -0.026 0.000 0.853 18 Q CB 1.851 30.568 28.738 -0.034 0.000 1.300 18 Q HN 0.393 nan 8.270 nan 0.000 0.448 19 L N 2.649 123.862 121.223 -0.017 0.000 2.305 19 L HA 0.448 4.786 4.340 -0.003 0.000 0.281 19 L C 0.309 177.171 176.870 -0.014 0.000 1.085 19 L CA -0.045 54.787 54.840 -0.013 0.000 0.813 19 L CB 0.574 42.629 42.059 -0.008 0.000 1.157 19 L HN 0.319 nan 8.230 nan 0.000 0.436 20 K N 2.350 122.742 120.400 -0.014 0.000 2.480 20 K HA 0.418 4.736 4.320 -0.003 0.000 0.258 20 K C -1.209 175.386 176.600 -0.009 0.000 0.990 20 K CA -0.891 55.388 56.287 -0.014 0.000 0.857 20 K CB 2.828 35.316 32.500 -0.020 0.000 1.384 20 K HN 0.464 nan 8.250 nan 0.000 0.446 21 E N 0.782 120.977 120.200 -0.009 0.000 2.191 21 E HA 0.555 4.903 4.350 -0.003 0.000 0.278 21 E C -1.546 175.049 176.600 -0.008 0.000 0.972 21 E CA -0.553 55.843 56.400 -0.006 0.000 0.804 21 E CB 1.492 31.189 29.700 -0.004 0.000 1.110 21 E HN 0.644 nan 8.360 nan 0.000 0.394 22 A N 3.810 126.626 122.820 -0.006 0.000 2.566 22 A HA 0.540 4.858 4.320 -0.003 0.000 0.292 22 A C -1.753 175.826 177.584 -0.008 0.000 1.112 22 A CA -0.793 51.239 52.037 -0.009 0.000 0.707 22 A CB 1.353 20.346 19.000 -0.010 0.000 1.302 22 A HN 0.576 nan 8.150 nan 0.000 0.409 23 L N 1.132 122.348 121.223 -0.011 0.000 2.275 23 L HA 0.547 4.885 4.340 -0.003 0.000 0.288 23 L C -0.754 176.107 176.870 -0.014 0.000 1.046 23 L CA -0.258 54.575 54.840 -0.012 0.000 0.805 23 L CB 0.753 42.804 42.059 -0.014 0.000 1.193 23 L HN 0.573 nan 8.230 nan 0.000 0.426 24 L N 4.966 126.180 121.223 -0.015 0.000 2.385 24 L HA 0.255 4.593 4.340 -0.003 0.000 0.281 24 L C -0.444 176.413 176.870 -0.021 0.000 1.106 24 L CA -0.017 54.811 54.840 -0.019 0.000 0.856 24 L CB 0.195 42.241 42.059 -0.022 0.000 1.186 24 L HN 0.592 nan 8.230 nan 0.000 0.453 25 D N 1.996 122.383 120.400 -0.021 0.000 2.446 25 D HA 0.106 4.744 4.640 -0.003 0.000 0.251 25 D C 1.226 177.513 176.300 -0.021 0.000 1.137 25 D CA -0.419 53.567 54.000 -0.023 0.000 0.890 25 D CB 1.386 42.172 40.800 -0.023 0.000 1.071 25 D HN 0.570 nan 8.370 nan 0.000 0.528 26 T N -0.222 114.319 114.554 -0.022 0.000 3.007 26 T HA -0.002 4.346 4.350 -0.003 0.000 0.270 26 T C 1.657 176.348 174.700 -0.016 0.000 1.107 26 T CA 0.662 62.752 62.100 -0.017 0.000 1.118 26 T CB 0.031 68.891 68.868 -0.014 0.000 0.889 26 T HN 0.308 nan 8.240 nan 0.000 0.506 27 G N 0.510 109.297 108.800 -0.022 0.000 3.088 27 G HA2 0.524 4.482 3.960 -0.003 0.000 0.212 27 G HA3 0.524 4.482 3.960 -0.003 0.000 0.212 27 G C 0.336 175.222 174.900 -0.025 0.000 1.173 27 G CA -0.020 45.066 45.100 -0.024 0.000 0.779 27 G HN 0.808 nan 8.290 nan 0.000 0.540 28 A N 0.211 123.018 122.820 -0.021 0.000 2.288 28 A HA 0.557 4.875 4.320 -0.003 0.000 0.320 28 A C 0.539 178.116 177.584 -0.011 0.000 1.217 28 A CA -0.502 51.522 52.037 -0.021 0.000 0.840 28 A CB 1.041 20.029 19.000 -0.021 0.000 1.179 28 A HN 0.026 nan 8.150 nan 0.000 0.504 29 D N 0.799 121.194 120.400 -0.008 0.000 2.149 29 D HA -0.016 4.622 4.640 -0.003 0.000 0.201 29 D C 0.003 176.307 176.300 0.006 0.000 0.972 29 D CA 1.579 55.580 54.000 0.002 0.000 0.835 29 D CB 0.278 41.083 40.800 0.008 0.000 0.966 29 D HN 0.616 nan 8.370 nan 0.000 0.476 30 D N -1.021 119.382 120.400 0.006 0.000 2.497 30 D HA 0.305 4.944 4.640 -0.003 0.000 0.243 30 D C -0.385 175.920 176.300 0.007 0.000 1.039 30 D CA -0.378 53.630 54.000 0.013 0.000 1.052 30 D CB 1.473 42.286 40.800 0.022 0.000 1.344 30 D HN -0.278 nan 8.370 nan 0.000 0.553 31 T N 0.360 114.922 114.554 0.013 0.000 2.795 31 T HA 0.507 4.855 4.350 -0.003 0.000 0.282 31 T C -0.298 174.408 174.700 0.011 0.000 0.980 31 T CA -0.523 61.582 62.100 0.008 0.000 1.012 31 T CB 1.081 69.954 68.868 0.010 0.000 0.936 31 T HN 0.042 nan 8.240 nan 0.000 0.457 32 V N 5.243 125.157 119.914 0.001 0.000 2.443 32 V HA 0.511 4.629 4.120 -0.003 0.000 0.293 32 V C -0.635 175.454 176.094 -0.010 0.000 1.021 32 V CA -0.886 61.413 62.300 -0.001 0.000 0.848 32 V CB 1.406 33.224 31.823 -0.007 0.000 0.998 32 V HN 0.730 nan 8.190 nan 0.000 0.424 33 I N 2.866 123.429 120.570 -0.012 0.000 2.569 33 I HA 0.495 4.663 4.170 -0.003 0.000 0.296 33 I C 0.240 176.339 176.117 -0.031 0.000 1.028 33 I CA -0.592 60.693 61.300 -0.025 0.000 1.082 33 I CB 2.219 40.197 38.000 -0.037 0.000 1.264 33 I HN 0.751 nan 8.210 nan 0.000 0.429 34 E N 5.324 125.505 120.200 -0.032 0.000 2.374 34 E HA 0.182 4.531 4.350 -0.003 0.000 0.260 34 E C -0.203 176.371 176.600 -0.044 0.000 1.101 34 E CA -0.132 56.248 56.400 -0.034 0.000 0.907 34 E CB 0.846 30.529 29.700 -0.028 0.000 1.014 34 E HN 0.647 nan 8.360 nan 0.000 0.427 38 L N -1.314 119.919 121.223 0.016 0.000 2.302 38 L HA 0.106 4.444 4.340 -0.003 0.000 0.321 38 L C -2.388 174.580 176.870 0.163 0.000 0.614 38 L CA -0.984 53.843 54.840 -0.022 0.000 1.188 38 L CB -1.229 40.598 42.059 -0.387 0.000 1.741 38 L HN 0.431 nan 8.230 nan 0.000 0.334 39 P HA 0.301 nan 4.420 nan 0.000 0.267 39 P C -0.276 177.228 177.300 0.339 0.000 1.200 39 P CA 0.213 63.489 63.100 0.293 0.000 0.772 39 P CB 0.373 32.282 31.700 0.348 0.000 0.855 43 K N 1.946 122.419 120.400 0.121 0.000 2.443 43 K HA 0.680 4.998 4.320 -0.003 0.000 0.251 43 K C -2.879 173.868 176.600 0.246 0.000 0.972 43 K CA -1.763 54.556 56.287 0.053 0.000 0.833 43 K CB 2.907 35.398 32.500 -0.016 0.000 1.317 43 K HN 0.065 nan 8.250 nan 0.000 0.441 44 P HA 0.231 nan 4.420 nan 0.000 0.278 44 P C -1.202 176.166 177.300 0.114 0.000 1.238 44 P CA -0.223 63.002 63.100 0.208 0.000 0.794 44 P CB 1.262 33.059 31.700 0.162 0.000 0.955 48 G N 0.987 109.463 108.800 -0.541 0.000 2.680 48 G HA2 0.939 4.897 3.960 -0.003 0.000 0.290 48 G HA3 0.939 4.897 3.960 -0.003 0.000 0.290 48 G C -0.820 173.749 174.900 -0.552 0.000 1.355 48 G CA -0.472 43.959 45.100 -1.115 0.000 0.903 48 G HN 1.356 nan 8.290 nan 0.000 0.474 49 G N -1.296 107.230 108.800 -0.456 0.000 2.510 49 G HA2 0.464 4.423 3.960 -0.003 0.000 0.277 49 G HA3 0.464 4.423 3.960 -0.003 0.000 0.277 49 G C -0.406 174.384 174.900 -0.184 0.000 1.223 49 G CA -0.773 44.180 45.100 -0.244 0.000 0.887 49 G HN 0.691 nan 8.290 nan 0.000 0.485 53 F N 0.744 120.695 119.950 0.002 0.000 2.507 53 F HA 0.784 5.311 4.527 -0.001 0.000 0.327 53 F C 0.642 176.442 175.800 0.001 0.000 1.068 53 F CA -0.784 57.217 58.000 0.002 0.000 0.965 53 F CB 2.024 41.027 39.000 0.004 0.000 1.192 53 F HN 0.531 nan 8.300 nan 0.000 0.476 54 I N -1.054 119.615 120.570 0.165 0.000 2.740 54 I HA 0.579 4.747 4.170 -0.003 0.000 0.303 54 I C -1.109 175.076 176.117 0.113 0.000 1.044 54 I CA -1.175 60.188 61.300 0.104 0.000 1.064 54 I CB 2.076 40.101 38.000 0.041 0.000 1.249 54 I HN 0.373 nan 8.210 nan 0.000 0.433 55 K N 3.577 124.022 120.400 0.074 0.000 2.276 55 K HA 0.578 4.896 4.320 -0.003 0.000 0.283 55 K C -0.533 176.082 176.600 0.024 0.000 1.044 55 K CA -0.534 55.788 56.287 0.060 0.000 0.944 55 K CB 1.794 34.323 32.500 0.049 0.000 1.012 55 K HN 0.604 nan 8.250 nan 0.000 0.472 56 V N -0.057 119.871 119.914 0.023 0.000 3.141 56 V HA 0.565 4.683 4.120 -0.003 0.000 0.312 56 V C -0.816 175.243 176.094 -0.059 0.000 1.157 56 V CA -1.344 60.939 62.300 -0.029 0.000 1.041 56 V CB 1.980 33.805 31.823 0.002 0.000 1.071 56 V HN 0.673 nan 8.190 nan 0.000 0.441 57 R N 1.752 122.137 120.500 -0.192 0.000 2.229 57 R HA 0.442 4.780 4.340 -0.003 0.000 0.332 57 R C -0.638 175.588 176.300 -0.122 0.000 0.989 57 R CA -0.387 55.507 56.100 -0.344 0.000 0.842 57 R CB 1.726 31.363 30.300 -1.104 0.000 1.119 57 R HN 0.896 nan 8.270 nan 0.000 0.456 58 Q N 3.490 123.300 119.800 0.016 0.000 2.294 58 Q HA 0.182 4.520 4.340 -0.003 0.000 0.257 58 Q C -1.359 174.667 176.000 0.044 0.000 0.955 58 Q CA -0.261 55.581 55.803 0.066 0.000 0.936 58 Q CB 0.659 29.447 28.738 0.083 0.000 1.188 58 Q HN 0.480 nan 8.270 nan 0.000 0.420 59 Y N 2.213 122.576 120.300 0.106 0.000 2.393 59 Y HA 0.337 4.884 4.550 -0.004 0.000 0.341 59 Y C -0.282 175.663 175.900 0.075 0.000 0.988 59 Y CA -0.835 57.334 58.100 0.115 0.000 1.078 59 Y CB 1.683 40.194 38.460 0.084 0.000 1.203 59 Y HN 0.595 nan 8.280 nan 0.000 0.453 60 D N 2.135 122.661 120.400 0.211 0.000 2.272 60 D HA 0.198 4.836 4.640 -0.003 0.000 0.247 60 D C -0.403 175.964 176.300 0.112 0.000 0.990 60 D CA -0.255 53.824 54.000 0.131 0.000 0.931 60 D CB 1.278 42.133 40.800 0.091 0.000 1.195 60 D HN 0.466 nan 8.370 nan 0.000 0.477 61 Q N 0.193 120.039 119.800 0.078 0.000 2.451 61 Q HA -0.165 4.174 4.340 -0.003 0.000 0.305 61 Q C -0.603 175.429 176.000 0.053 0.000 1.345 61 Q CA 0.603 56.441 55.803 0.058 0.000 0.854 61 Q CB -1.163 27.606 28.738 0.051 0.000 1.162 61 Q HN 0.396 nan 8.270 nan 0.000 0.440 62 I N 1.744 122.345 120.570 0.050 0.000 2.325 62 I HA 0.244 4.412 4.170 -0.003 0.000 0.291 62 I C -1.804 174.320 176.117 0.011 0.000 1.019 62 I CA -2.533 58.781 61.300 0.023 0.000 1.302 62 I CB 0.696 38.697 38.000 0.002 0.000 1.401 62 I HN -0.114 nan 8.210 nan 0.000 0.485 63 P HA 0.189 nan 4.420 nan 0.000 0.271 63 P C -0.675 176.624 177.300 -0.003 0.000 1.220 63 P CA -0.023 63.079 63.100 0.004 0.000 0.768 63 P CB 0.770 32.472 31.700 0.003 0.000 0.848 64 V N 3.291 123.207 119.914 0.004 0.000 2.567 64 V HA 0.244 4.362 4.120 -0.003 0.000 0.298 64 V C 0.036 176.138 176.094 0.014 0.000 1.047 64 V CA -0.608 61.693 62.300 0.002 0.000 0.880 64 V CB 1.718 33.542 31.823 0.000 0.000 1.009 64 V HN 0.472 nan 8.190 nan 0.000 0.429 65 E N 4.036 124.244 120.200 0.014 0.000 2.249 65 E HA 0.707 5.055 4.350 -0.003 0.000 0.280 65 E C -1.059 175.563 176.600 0.036 0.000 1.016 65 E CA -0.274 56.144 56.400 0.029 0.000 0.830 65 E CB 1.284 30.995 29.700 0.019 0.000 1.081 65 E HN 0.609 nan 8.360 nan 0.000 0.395 69 H N 1.560 120.630 119.070 0.000 0.000 2.519 69 H HA 0.497 5.051 4.556 -0.003 0.000 0.316 69 H C 0.077 175.405 175.328 0.000 0.000 1.065 69 H CA -0.170 55.878 56.048 0.001 0.000 1.264 69 H CB 1.137 30.900 29.762 0.001 0.000 1.413 69 H HN -0.017 nan 8.280 nan 0.000 0.465 70 K N 2.252 122.700 120.400 0.079 0.000 2.298 70 K HA 0.603 4.921 4.320 -0.003 0.000 0.280 70 K C -0.360 176.275 176.600 0.058 0.000 1.032 70 K CA -0.372 55.944 56.287 0.049 0.000 0.958 70 K CB 1.066 33.578 32.500 0.020 0.000 0.978 70 K HN 0.638 nan 8.250 nan 0.000 0.472 71 A N 3.226 126.071 122.820 0.042 0.000 2.532 71 A HA 0.827 5.145 4.320 -0.003 0.000 0.290 71 A C -1.409 176.190 177.584 0.024 0.000 1.143 71 A CA -0.821 51.236 52.037 0.034 0.000 0.728 71 A CB 1.349 20.367 19.000 0.031 0.000 1.317 71 A HN 0.772 nan 8.150 nan 0.000 0.414 72 I N -0.131 120.454 120.570 0.024 0.000 2.685 72 I HA 0.659 4.827 4.170 -0.003 0.000 0.289 72 I C -0.240 175.892 176.117 0.027 0.000 1.292 72 I CA 0.519 61.833 61.300 0.023 0.000 1.050 72 I CB 1.778 39.792 38.000 0.022 0.000 1.301 72 I HN 1.379 nan 8.210 nan 0.000 0.425 73 G N 3.606 112.424 108.800 0.031 0.000 2.427 73 G HA2 0.312 4.270 3.960 -0.003 0.000 0.306 73 G HA3 0.312 4.270 3.960 -0.003 0.000 0.306 73 G C -1.367 173.563 174.900 0.050 0.000 1.280 73 G CA -0.552 44.570 45.100 0.036 0.000 0.837 73 G HN 0.441 nan 8.290 nan 0.000 0.482 74 T N 0.305 114.892 114.554 0.054 0.000 2.851 74 T HA 0.521 4.869 4.350 -0.003 0.000 0.298 74 T C -0.252 174.492 174.700 0.072 0.000 0.977 74 T CA 0.061 62.205 62.100 0.074 0.000 1.126 74 T CB 1.252 70.160 68.868 0.067 0.000 0.916 74 T HN 0.565 nan 8.240 nan 0.000 0.529 75 V N 5.078 125.055 119.914 0.105 0.000 2.531 75 V HA 0.433 4.552 4.120 -0.003 0.000 0.301 75 V C -0.328 175.851 176.094 0.142 0.000 1.034 75 V CA -0.880 61.472 62.300 0.087 0.000 0.865 75 V CB 1.756 33.604 31.823 0.041 0.000 0.995 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 5.104 126.382 121.223 0.092 0.000 2.295 76 L HA 0.672 5.010 4.340 -0.003 0.000 0.285 76 L C -0.627 176.283 176.870 0.066 0.000 1.035 76 L CA -0.743 54.150 54.840 0.088 0.000 0.806 76 L CB 1.794 43.884 42.059 0.051 0.000 1.214 76 L HN 0.328 nan 8.230 nan 0.000 0.426 77 V N 2.289 122.245 119.914 0.070 0.000 2.448 77 V HA 0.930 5.048 4.120 -0.003 0.000 0.295 77 V C 0.350 176.409 176.094 -0.058 0.000 1.025 77 V CA -0.223 62.088 62.300 0.018 0.000 0.859 77 V CB 1.449 33.321 31.823 0.080 0.000 0.988 77 V HN 0.996 nan 8.190 nan 0.000 0.431 78 G N 5.170 113.941 108.800 -0.049 0.000 2.430 78 G HA2 0.474 4.432 3.960 -0.003 0.000 0.300 78 G HA3 0.474 4.432 3.960 -0.003 0.000 0.300 78 G C -3.227 171.652 174.900 -0.036 0.000 1.330 78 G CA -0.633 44.435 45.100 -0.054 0.000 0.813 78 G HN 0.393 nan 8.290 nan 0.000 0.487 79 P HA 0.207 nan 4.420 nan 0.000 0.230 79 P C 0.159 177.449 177.300 -0.016 0.000 1.791 79 P CA 0.214 63.301 63.100 -0.020 0.000 1.020 79 P CB 0.078 31.770 31.700 -0.014 0.000 1.977 80 T N 2.686 117.228 114.554 -0.019 0.000 2.897 80 T HA 0.247 4.595 4.350 -0.003 0.000 0.294 80 T C -1.038 173.651 174.700 -0.018 0.000 1.004 80 T CA -1.899 60.190 62.100 -0.020 0.000 1.106 80 T CB 0.520 69.376 68.868 -0.021 0.000 0.949 80 T HN 0.096 nan 8.240 nan 0.000 0.520 81 P HA 0.075 nan 4.420 nan 0.000 0.222 81 P C -0.232 177.059 177.300 -0.016 0.000 1.147 81 P CA 0.505 63.595 63.100 -0.016 0.000 0.790 81 P CB 0.205 31.895 31.700 -0.016 0.000 0.780 82 V N 0.273 120.177 119.914 -0.018 0.000 2.817 82 V HA 0.207 4.325 4.120 -0.003 0.000 0.303 82 V C -0.482 175.602 176.094 -0.018 0.000 1.151 82 V CA -1.030 61.260 62.300 -0.016 0.000 0.929 82 V CB 2.063 33.876 31.823 -0.017 0.000 1.030 82 V HN -0.119 nan 8.190 nan 0.000 0.427 83 N N 3.733 122.423 118.700 -0.016 0.000 2.497 83 N HA 0.494 5.232 4.740 -0.003 0.000 0.268 83 N C -0.748 174.753 175.510 -0.016 0.000 1.171 83 N CA 0.213 53.252 53.050 -0.017 0.000 0.948 83 N CB 1.168 39.644 38.487 -0.017 0.000 1.069 83 N HN 0.569 nan 8.380 nan 0.000 0.460 84 I N 3.013 123.574 120.570 -0.015 0.000 2.466 84 I HA 0.282 4.450 4.170 -0.003 0.000 0.289 84 I C -0.423 175.686 176.117 -0.012 0.000 1.026 84 I CA -0.697 60.594 61.300 -0.015 0.000 1.078 84 I CB 1.769 39.759 38.000 -0.018 0.000 1.249 84 I HN 0.161 nan 8.210 nan 0.000 0.429 85 I N 5.491 126.054 120.570 -0.012 0.000 2.297 85 I HA 0.391 4.560 4.170 -0.003 0.000 0.291 85 I C 0.825 176.936 176.117 -0.011 0.000 1.033 85 I CA 0.044 61.338 61.300 -0.010 0.000 1.253 85 I CB 0.583 38.577 38.000 -0.011 0.000 1.396 85 I HN 0.621 nan 8.210 nan 0.000 0.476 86 G N 5.744 114.540 108.800 -0.007 0.000 2.613 86 G HA2 0.410 4.368 3.960 -0.003 0.000 0.303 86 G HA3 0.410 4.368 3.960 -0.003 0.000 0.303 86 G C 0.843 175.740 174.900 -0.005 0.000 1.312 86 G CA -0.544 44.552 45.100 -0.007 0.000 1.036 86 G HN 0.560 nan 8.290 nan 0.000 0.513 87 R N 0.149 120.647 120.500 -0.004 0.000 2.152 87 R HA -0.129 4.210 4.340 -0.003 0.000 0.232 87 R C 2.372 178.673 176.300 0.001 0.000 1.117 87 R CA 1.354 57.453 56.100 -0.003 0.000 0.981 87 R CB -0.165 30.134 30.300 -0.001 0.000 0.870 87 R HN 0.694 nan 8.270 nan 0.000 0.451 88 N N 1.362 120.065 118.700 0.006 0.000 2.205 88 N HA -0.201 4.537 4.740 -0.003 0.000 0.186 88 N C 1.507 177.023 175.510 0.010 0.000 1.015 88 N CA 1.531 54.588 53.050 0.011 0.000 0.862 88 N CB -0.253 38.245 38.487 0.017 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.334 120.893 121.223 0.006 0.000 2.470 89 L HA 0.224 4.562 4.340 -0.003 0.000 0.219 89 L C 2.409 179.276 176.870 -0.005 0.000 1.071 89 L CA -0.008 54.835 54.840 0.005 0.000 0.850 89 L CB -0.130 41.932 42.059 0.006 0.000 1.040 89 L HN -0.018 nan 8.230 nan 0.000 0.475 90 L N 0.170 121.387 121.223 -0.011 0.000 2.083 90 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 90 L C 2.820 179.677 176.870 -0.023 0.000 1.083 90 L CA 1.864 56.690 54.840 -0.023 0.000 0.752 90 L CB -0.994 41.052 42.059 -0.023 0.000 0.899 90 L HN 0.433 nan 8.230 nan 0.000 0.433 91 T N -3.271 111.277 114.554 -0.011 0.000 2.788 91 T HA -0.235 4.113 4.350 -0.003 0.000 0.268 91 T C 1.752 176.450 174.700 -0.004 0.000 1.044 91 T CA 1.055 63.150 62.100 -0.007 0.000 1.139 91 T CB -0.308 68.560 68.868 -0.001 0.000 0.867 91 T HN 0.394 nan 8.240 nan 0.000 0.454 92 Q N 0.909 120.710 119.800 0.001 0.000 2.224 92 Q HA 0.121 4.459 4.340 -0.003 0.000 0.203 92 Q C 2.313 178.321 176.000 0.014 0.000 0.970 92 Q CA 1.207 57.016 55.803 0.011 0.000 0.865 92 Q CB -0.400 28.348 28.738 0.018 0.000 0.922 92 Q HN 0.850 nan 8.270 nan 0.000 0.445 93 I N -3.603 116.960 120.570 -0.011 0.000 3.875 93 I HA 0.346 4.514 4.170 -0.003 0.000 0.329 93 I C 0.728 176.795 176.117 -0.082 0.000 1.295 93 I CA 0.183 61.455 61.300 -0.046 0.000 1.129 93 I CB -0.231 37.699 38.000 -0.117 0.000 1.008 93 I HN 0.066 nan 8.210 nan 0.000 0.413 97 L N 1.789 123.025 121.223 0.023 0.000 2.312 97 L HA 0.656 4.995 4.340 -0.003 0.000 0.281 97 L C -0.236 176.680 176.870 0.078 0.000 1.070 97 L CA -0.733 54.146 54.840 0.065 0.000 0.805 97 L CB 1.093 43.217 42.059 0.109 0.000 1.174 97 L HN 0.726 nan 8.230 nan 0.000 0.434 98 N N 2.880 121.650 118.700 0.116 0.000 2.310 98 N HA 0.707 5.445 4.740 -0.003 0.000 0.292 98 N C -1.221 174.416 175.510 0.212 0.000 1.049 98 N CA -0.485 52.608 53.050 0.071 0.000 0.849 98 N CB 1.995 40.496 38.487 0.022 0.000 1.532 98 N HN 0.405 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574