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 2qoy_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N -0.443 120.129 120.570 0.004 0.000 2.377 6 I HA 0.491 4.661 4.170 0.000 0.000 0.293 6 I C 0.565 176.685 176.117 0.005 0.000 0.987 6 I CA -1.273 60.029 61.300 0.004 0.000 1.185 6 I CB 1.117 39.119 38.000 0.003 0.000 1.341 6 I HN 0.023 nan 8.210 nan 0.000 0.455 7 R N 4.784 125.288 120.500 0.005 0.000 2.619 7 R HA 0.256 4.596 4.340 0.000 0.000 0.268 7 R C -0.794 175.510 176.300 0.007 0.000 0.990 7 R CA 0.619 56.723 56.100 0.007 0.000 1.092 7 R CB 0.194 30.498 30.300 0.007 0.000 0.935 7 R HN 0.653 nan 8.270 nan 0.000 0.415 8 I N 3.687 124.262 120.570 0.008 0.000 2.642 8 I HA 0.182 4.352 4.170 0.000 0.000 0.273 8 I C -0.377 175.747 176.117 0.012 0.000 1.208 8 I CA -0.229 61.076 61.300 0.009 0.000 1.037 8 I CB 0.943 38.947 38.000 0.008 0.000 1.253 8 I HN 0.306 nan 8.210 nan 0.000 0.504 9 R N 5.617 126.124 120.500 0.013 0.000 2.474 9 R HA 0.773 5.113 4.340 0.000 0.000 0.295 9 R C -1.001 175.310 176.300 0.018 0.000 0.980 9 R CA -0.847 55.264 56.100 0.018 0.000 0.934 9 R CB 2.351 32.662 30.300 0.018 0.000 1.101 9 R HN 0.425 nan 8.270 nan 0.000 0.469 10 L N 3.231 124.470 121.223 0.026 0.000 2.446 10 L HA 0.394 4.734 4.340 0.000 0.000 0.268 10 L C -0.648 176.250 176.870 0.048 0.000 0.975 10 L CA -0.393 54.464 54.840 0.027 0.000 0.848 10 L CB 1.789 43.863 42.059 0.026 0.000 1.225 10 L HN 0.383 nan 8.230 nan 0.000 0.410 11 K N 3.413 123.839 120.400 0.044 0.000 2.507 11 K HA 0.799 5.119 4.320 0.000 0.000 0.253 11 K C -0.642 175.999 176.600 0.069 0.000 0.969 11 K CA -0.359 55.976 56.287 0.080 0.000 0.908 11 K CB 2.487 35.034 32.500 0.079 0.000 1.127 11 K HN 0.532 nan 8.250 nan 0.000 0.437 12 A N 2.378 125.280 122.820 0.137 0.000 2.347 12 A HA 0.642 4.962 4.320 0.000 0.000 0.301 12 A C -0.324 177.511 177.584 0.417 0.000 1.163 12 A CA -0.777 51.329 52.037 0.115 0.000 0.860 12 A CB 0.476 19.516 19.000 0.066 0.000 1.367 12 A HN 0.777 nan 8.150 nan 0.000 0.461 13 F N -0.077 119.956 119.950 0.139 0.000 2.645 13 F HA 0.216 4.743 4.527 0.000 0.000 0.300 13 F C -0.239 175.692 175.800 0.219 0.000 1.115 13 F CA 0.222 58.343 58.000 0.202 0.000 1.355 13 F CB 0.217 39.276 39.000 0.098 0.000 1.026 13 F HN 0.754 nan 8.300 nan 0.000 0.536 14 D N -3.599 116.920 120.400 0.197 0.000 2.706 14 D HA -0.061 4.579 4.640 0.000 0.000 0.229 14 D C 0.633 176.729 176.300 -0.341 0.000 1.145 14 D CA -0.673 53.161 54.000 -0.277 0.000 0.746 14 D CB 0.123 40.904 40.800 -0.031 0.000 2.093 14 D HN -0.015 nan 8.370 nan 0.000 0.473 15 H N 1.808 120.495 119.070 -0.638 0.000 2.431 15 H HA -0.123 4.433 4.556 0.000 0.000 0.297 15 H C 1.263 176.512 175.328 -0.131 0.000 1.115 15 H CA 1.538 57.421 56.048 -0.276 0.000 1.277 15 H CB -0.279 29.375 29.762 -0.181 0.000 1.372 15 H HN 0.435 nan 8.280 nan 0.000 0.516 16 R N 0.292 120.412 120.500 -0.633 0.000 2.126 16 R HA -0.076 4.264 4.340 0.000 0.000 0.224 16 R C 2.695 178.882 176.300 -0.188 0.000 1.128 16 R CA 1.224 57.075 56.100 -0.415 0.000 0.895 16 R CB -0.306 29.770 30.300 -0.373 0.000 0.817 16 R HN 0.195 nan 8.270 nan 0.000 0.435 17 L N 0.847 121.987 121.223 -0.138 0.000 2.197 17 L HA -0.235 4.105 4.340 0.000 0.000 0.215 17 L C 2.285 179.122 176.870 -0.055 0.000 1.095 17 L CA 1.669 56.461 54.840 -0.079 0.000 0.764 17 L CB -0.704 41.321 42.059 -0.057 0.000 0.897 17 L HN 0.387 nan 8.230 nan 0.000 0.436 18 I N -0.911 119.632 120.570 -0.046 0.000 2.499 18 I HA -0.190 3.980 4.170 0.000 0.000 0.243 18 I C 1.907 178.021 176.117 -0.006 0.000 1.085 18 I CA 0.836 62.131 61.300 -0.009 0.000 1.422 18 I CB 0.101 38.123 38.000 0.035 0.000 1.165 18 I HN 0.086 nan 8.210 nan 0.000 0.440 19 D N 0.556 120.953 120.400 -0.006 0.000 2.191 19 D HA -0.306 4.334 4.640 0.000 0.000 0.195 19 D C 2.061 178.356 176.300 -0.007 0.000 1.003 19 D CA 1.542 55.546 54.000 0.006 0.000 0.867 19 D CB 0.007 40.814 40.800 0.011 0.000 0.926 19 D HN 0.429 nan 8.370 nan 0.000 0.450 20 Q N -0.848 118.937 119.800 -0.026 0.000 2.089 20 Q HA 0.042 4.383 4.340 0.000 0.000 0.195 20 Q C 2.210 178.200 176.000 -0.018 0.000 0.963 20 Q CA 0.854 56.643 55.803 -0.024 0.000 0.834 20 Q CB -0.018 28.698 28.738 -0.037 0.000 0.906 20 Q HN 0.284 nan 8.270 nan 0.000 0.452 21 A N 0.159 122.967 122.820 -0.020 0.000 1.978 21 A HA -0.192 4.128 4.320 0.000 0.000 0.220 21 A C 2.095 179.675 177.584 -0.007 0.000 1.170 21 A CA 1.983 54.010 52.037 -0.016 0.000 0.636 21 A CB -0.684 18.305 19.000 -0.019 0.000 0.810 21 A HN 0.367 nan 8.150 nan 0.000 0.448 22 T N -0.041 114.512 114.554 -0.001 0.000 2.706 22 T HA 0.108 4.458 4.350 0.000 0.000 0.255 22 T C 2.342 177.044 174.700 0.004 0.000 1.048 22 T CA 1.433 63.537 62.100 0.006 0.000 1.153 22 T CB -0.625 68.253 68.868 0.016 0.000 0.865 22 T HN 0.597 nan 8.240 nan 0.000 0.414 23 A N 1.543 124.365 122.820 0.004 0.000 1.997 23 A HA -0.240 4.080 4.320 0.000 0.000 0.221 23 A C 2.114 179.698 177.584 -0.001 0.000 1.172 23 A CA 2.213 54.251 52.037 0.003 0.000 0.645 23 A CB -0.844 18.157 19.000 0.002 0.000 0.813 23 A HN 0.677 nan 8.150 nan 0.000 0.454 24 E N -0.562 119.636 120.200 -0.004 0.000 2.273 24 E HA -0.196 4.154 4.350 0.000 0.000 0.198 24 E C 1.593 178.191 176.600 -0.003 0.000 1.002 24 E CA 1.405 57.801 56.400 -0.005 0.000 0.828 24 E CB -0.162 29.533 29.700 -0.009 0.000 0.747 24 E HN 0.767 nan 8.360 nan 0.000 0.491 25 I N -0.885 119.684 120.570 -0.001 0.000 2.947 25 I HA -0.118 4.052 4.170 0.000 0.000 0.263 25 I C 2.129 178.247 176.117 0.001 0.000 1.130 25 I CA 0.109 61.409 61.300 -0.000 0.000 1.448 25 I CB 0.130 38.131 38.000 0.001 0.000 1.222 25 I HN -0.046 nan 8.210 nan 0.000 0.453 26 V N 1.277 121.193 119.914 0.003 0.000 2.469 26 V HA -0.292 3.828 4.120 0.000 0.000 0.251 26 V C 2.399 178.495 176.094 0.003 0.000 1.064 26 V CA 2.183 64.486 62.300 0.004 0.000 1.066 26 V CB -0.698 31.129 31.823 0.007 0.000 0.667 26 V HN 0.491 nan 8.190 nan 0.000 0.461 27 E N 0.430 120.631 120.200 0.002 0.000 2.051 27 E HA -0.176 4.174 4.350 0.000 0.000 0.189 27 E C 2.332 178.932 176.600 0.000 0.000 0.979 27 E CA 1.672 58.073 56.400 0.001 0.000 0.803 27 E CB -0.046 29.654 29.700 0.000 0.000 0.761 27 E HN 0.773 nan 8.360 nan 0.000 0.451 28 T N -1.264 113.290 114.554 -0.000 0.000 2.739 28 T HA 0.116 4.466 4.350 0.000 0.000 0.249 28 T C 2.131 176.831 174.700 -0.000 0.000 1.050 28 T CA 1.018 63.117 62.100 -0.001 0.000 1.165 28 T CB -0.666 68.201 68.868 -0.002 0.000 0.872 28 T HN 0.163 nan 8.240 nan 0.000 0.411 29 A N 1.840 124.659 122.820 -0.000 0.000 2.093 29 A HA -0.156 4.164 4.320 0.000 0.000 0.222 29 A C 2.368 179.953 177.584 0.001 0.000 1.162 29 A CA 2.207 54.244 52.037 0.000 0.000 0.655 29 A CB -0.880 18.121 19.000 0.001 0.000 0.805 29 A HN 0.702 nan 8.150 nan 0.000 0.461 30 K N 0.023 120.424 120.400 0.002 0.000 2.044 30 K HA -0.104 4.216 4.320 0.000 0.000 0.204 30 K C 2.097 178.698 176.600 0.002 0.000 1.045 30 K CA 0.996 57.285 56.287 0.002 0.000 0.951 30 K CB -0.197 32.304 32.500 0.003 0.000 0.738 30 K HN 0.587 nan 8.250 nan 0.000 0.443 31 R N -0.212 120.289 120.500 0.001 0.000 2.339 31 R HA -0.018 4.322 4.340 0.000 0.000 0.199 31 R C 1.024 177.324 176.300 0.000 0.000 1.018 31 R CA 1.229 57.330 56.100 0.001 0.000 1.036 31 R CB -0.206 30.094 30.300 0.000 0.000 0.899 31 R HN -0.041 nan 8.270 nan 0.000 0.473 32 T N -0.971 113.584 114.554 0.000 0.000 3.215 32 T HA 0.420 4.770 4.350 0.000 0.000 0.271 32 T C 0.376 175.076 174.700 0.000 0.000 1.012 32 T CA 0.336 62.436 62.100 0.000 0.000 0.899 32 T CB 0.354 69.222 68.868 -0.000 0.000 1.089 32 T HN 0.634 nan 8.240 nan 0.000 0.552 33 G N 1.196 109.997 108.800 0.001 0.000 1.884 33 G HA2 0.336 4.296 3.960 0.000 0.000 0.053 33 G HA3 0.336 4.296 3.960 0.000 0.000 0.053 33 G C 0.222 175.123 174.900 0.001 0.000 0.780 33 G CA -0.050 45.051 45.100 0.001 0.000 1.118 33 G HN 0.689 nan 8.290 nan 0.000 0.344 34 A N 0.246 123.067 122.820 0.002 0.000 2.645 34 A HA 0.344 4.664 4.320 0.000 0.000 0.233 34 A C 1.266 178.851 177.584 0.002 0.000 1.100 34 A CA 1.832 53.870 52.037 0.002 0.000 0.793 34 A CB -0.119 18.882 19.000 0.002 0.000 1.028 34 A HN 0.695 nan 8.150 nan 0.000 0.516 35 Q N -0.622 119.179 119.800 0.003 0.000 2.354 35 Q HA 0.292 4.632 4.340 0.000 0.000 0.203 35 Q C -0.311 175.691 176.000 0.004 0.000 0.933 35 Q CA 0.544 56.348 55.803 0.003 0.000 0.901 35 Q CB -0.006 28.734 28.738 0.003 0.000 1.007 35 Q HN 0.705 nan 8.270 nan 0.000 0.495 36 V N 0.839 120.755 119.914 0.004 0.000 3.553 36 V HA -0.269 3.851 4.120 0.000 0.000 0.508 36 V C 0.774 176.871 176.094 0.005 0.000 0.682 36 V CA 0.756 63.059 62.300 0.005 0.000 2.060 36 V CB -0.378 31.448 31.823 0.005 0.000 2.485 36 V HN 0.427 nan 8.190 nan 0.000 0.510 37 R N 2.070 122.574 120.500 0.006 0.000 2.115 37 R HA 0.363 4.703 4.340 0.000 0.000 0.226 37 R C 0.839 177.144 176.300 0.008 0.000 1.100 37 R CA 2.115 58.219 56.100 0.007 0.000 0.980 37 R CB -0.004 30.300 30.300 0.007 0.000 0.875 37 R HN 2.530 nan 8.270 nan 0.000 0.445 38 G N -0.897 107.908 108.800 0.008 0.000 2.465 38 G HA2 -0.076 3.884 3.960 0.000 0.000 0.681 38 G HA3 -0.076 3.884 3.960 0.000 0.000 0.681 38 G C -2.917 171.990 174.900 0.012 0.000 1.340 38 G CA -0.632 44.474 45.100 0.009 0.000 0.884 38 G HN 0.033 nan 8.290 nan 0.000 0.650 39 P HA 0.352 nan 4.420 nan 0.000 0.269 39 P C -0.031 177.281 177.300 0.019 0.000 1.263 39 P CA 0.198 63.308 63.100 0.017 0.000 0.813 39 P CB 0.240 31.950 31.700 0.017 0.000 0.868 40 I N 7.381 127.963 120.570 0.021 0.000 2.359 40 I HA 0.230 4.400 4.170 0.000 0.000 0.294 40 I C -0.888 175.246 176.117 0.029 0.000 0.987 40 I CA -2.612 58.701 61.300 0.022 0.000 1.225 40 I CB 2.275 40.286 38.000 0.019 0.000 1.366 40 I HN 0.165 nan 8.210 nan 0.000 0.466 41 P HA 0.001 nan 4.420 nan 0.000 0.215 41 P C 0.115 177.439 177.300 0.040 0.000 1.160 41 P CA 0.382 63.507 63.100 0.041 0.000 0.869 41 P CB 0.894 32.617 31.700 0.038 0.000 0.782 42 L N -0.292 120.949 121.223 0.029 0.000 0.626 42 L HA -0.080 4.260 4.340 0.000 0.000 0.357 42 L C -2.338 174.546 176.870 0.024 0.000 1.004 42 L CA -0.077 54.778 54.840 0.025 0.000 1.223 42 L CB -1.599 40.477 42.059 0.027 0.000 0.120 42 L HN 0.150 nan 8.230 nan 0.000 0.114 43 P HA 0.135 nan 4.420 nan 0.000 0.266 43 P C -0.674 176.628 177.300 0.002 0.000 1.195 43 P CA -0.042 63.062 63.100 0.007 0.000 0.768 43 P CB 0.479 32.180 31.700 0.002 0.000 0.838 44 T N 3.543 118.089 114.554 -0.013 0.000 2.867 44 T HA 0.341 4.691 4.350 0.000 0.000 0.282 44 T C 0.339 175.012 174.700 -0.046 0.000 1.000 44 T CA -0.641 61.437 62.100 -0.038 0.000 1.042 44 T CB 0.786 69.600 68.868 -0.089 0.000 0.973 44 T HN 0.238 nan 8.240 nan 0.000 0.465 45 R N 3.085 123.560 120.500 -0.043 0.000 2.247 45 R HA 0.222 4.562 4.340 0.000 0.000 0.329 45 R C -0.071 176.198 176.300 -0.052 0.000 1.014 45 R CA -0.598 55.479 56.100 -0.038 0.000 0.907 45 R CB 1.040 31.329 30.300 -0.018 0.000 1.146 45 R HN 0.650 nan 8.270 nan 0.000 0.499 46 K N 1.710 122.072 120.400 -0.063 0.000 2.249 46 K HA 0.240 4.560 4.320 0.000 0.000 0.280 46 K C -0.209 176.368 176.600 -0.039 0.000 1.033 46 K CA -0.395 55.853 56.287 -0.065 0.000 0.946 46 K CB 1.593 34.054 32.500 -0.065 0.000 1.005 46 K HN 0.315 nan 8.250 nan 0.000 0.469 47 E N 2.092 122.285 120.200 -0.010 0.000 2.242 47 E HA 0.271 4.621 4.350 0.000 0.000 0.275 47 E C -0.730 175.898 176.600 0.047 0.000 1.002 47 E CA -0.833 55.577 56.400 0.016 0.000 0.841 47 E CB 1.585 31.382 29.700 0.160 0.000 1.109 47 E HN 0.390 nan 8.360 nan 0.000 0.394 48 R N 1.814 122.255 120.500 -0.098 0.000 2.744 48 R HA 0.477 4.817 4.340 0.000 0.000 0.279 48 R C -1.582 174.562 176.300 -0.261 0.000 0.977 48 R CA -0.629 55.450 56.100 -0.036 0.000 0.906 48 R CB 1.128 31.384 30.300 -0.073 0.000 1.197 48 R HN 0.337 nan 8.270 nan 0.000 0.463 49 F N 0.498 120.456 119.950 0.013 0.000 2.562 49 F HA 0.314 4.841 4.527 0.000 0.000 0.319 49 F C -0.128 175.634 175.800 -0.063 0.000 1.154 49 F CA -0.508 57.496 58.000 0.006 0.000 0.931 49 F CB 2.525 41.565 39.000 0.068 0.000 1.198 49 F HN 0.274 nan 8.300 nan 0.000 0.444 50 T N 2.995 117.576 114.554 0.045 0.000 2.907 50 T HA 0.693 5.043 4.350 0.000 0.000 0.284 50 T C -1.008 173.683 174.700 -0.015 0.000 1.004 50 T CA -0.735 61.342 62.100 -0.037 0.000 1.063 50 T CB 1.856 70.694 68.868 -0.051 0.000 0.992 50 T HN 0.531 nan 8.240 nan 0.000 0.483 51 V N 4.185 124.053 119.914 -0.076 0.000 2.775 51 V HA 0.423 4.543 4.120 0.000 0.000 0.295 51 V C -1.068 174.992 176.094 -0.057 0.000 1.226 51 V CA -1.157 61.119 62.300 -0.040 0.000 0.934 51 V CB 1.622 33.442 31.823 -0.006 0.000 1.056 51 V HN 0.845 nan 8.190 nan 0.000 0.436 52 L N 6.332 127.538 121.223 -0.028 0.000 2.615 52 L HA 0.162 4.502 4.340 0.000 0.000 0.284 52 L C 0.962 177.821 176.870 -0.018 0.000 1.237 52 L CA 1.466 56.290 54.840 -0.026 0.000 0.905 52 L CB 0.434 42.484 42.059 -0.014 0.000 1.149 52 L HN 0.811 nan 8.230 nan 0.000 0.499 53 I N 2.241 122.798 120.570 -0.022 0.000 2.480 53 I HA -0.026 4.144 4.170 0.000 0.000 0.251 53 I C 1.075 177.199 176.117 0.011 0.000 1.124 53 I CA 0.439 61.735 61.300 -0.006 0.000 1.444 53 I CB 0.302 38.295 38.000 -0.012 0.000 1.098 53 I HN 0.799 nan 8.210 nan 0.000 0.428 54 S N 2.643 118.346 115.700 0.005 0.000 2.523 54 S HA 0.285 4.755 4.470 0.000 0.000 0.275 54 S C -2.269 172.349 174.600 0.031 0.000 1.281 54 S CA -1.485 56.724 58.200 0.016 0.000 1.050 54 S CB 0.719 63.922 63.200 0.005 0.000 0.937 54 S HN 0.087 nan 8.310 nan 0.000 0.492 55 P HA 0.194 nan 4.420 nan 0.000 0.279 55 P C -0.643 176.752 177.300 0.158 0.000 1.318 55 P CA 0.433 63.581 63.100 0.079 0.000 0.819 55 P CB -0.445 31.294 31.700 0.064 0.000 0.927 56 H N 1.569 120.643 119.070 0.005 0.000 4.443 56 H HA -0.117 4.439 4.556 0.000 0.000 0.305 56 H C -0.301 175.028 175.328 0.002 0.000 0.701 56 H CA 0.493 56.543 56.048 0.004 0.000 0.852 56 H CB -1.447 28.317 29.762 0.004 0.000 1.134 56 H HN 0.417 nan 8.280 nan 0.000 0.326 57 V N 4.564 124.206 119.914 -0.452 0.000 3.775 57 V HA -0.310 3.810 4.120 0.000 0.000 0.537 57 V C 0.900 176.900 176.094 -0.156 0.000 0.682 57 V CA 1.514 63.600 62.300 -0.356 0.000 2.100 57 V CB -0.262 31.280 31.823 -0.469 0.000 2.498 57 V HN 1.669 nan 8.190 nan 0.000 0.519 58 N N -0.639 117.992 118.700 -0.114 0.000 2.862 58 N HA -0.181 4.559 4.740 0.000 0.000 0.246 58 N C 0.715 176.194 175.510 -0.052 0.000 1.111 58 N CA 1.251 54.262 53.050 -0.065 0.000 0.688 58 N CB -0.701 37.759 38.487 -0.046 0.000 1.018 58 N HN 1.007 nan 8.380 nan 0.000 0.556 59 K N 0.016 120.383 120.400 -0.056 0.000 2.442 59 K HA -0.128 4.192 4.320 0.000 0.000 0.199 59 K C 1.248 177.826 176.600 -0.037 0.000 1.044 59 K CA 1.928 58.189 56.287 -0.043 0.000 0.941 59 K CB 0.027 32.502 32.500 -0.041 0.000 0.759 59 K HN 0.292 nan 8.250 nan 0.000 0.472 60 D N 0.772 121.151 120.400 -0.036 0.000 2.144 60 D HA -0.111 4.529 4.640 0.000 0.000 0.200 60 D C 1.610 177.892 176.300 -0.030 0.000 0.978 60 D CA 1.388 55.370 54.000 -0.030 0.000 0.833 60 D CB -0.059 40.725 40.800 -0.027 0.000 0.961 60 D HN 0.289 nan 8.370 nan 0.000 0.470 61 A N 0.130 122.932 122.820 -0.030 0.000 1.881 61 A HA 0.073 4.393 4.320 0.000 0.000 0.208 61 A C 0.894 178.455 177.584 -0.039 0.000 1.264 61 A CA 1.656 53.675 52.037 -0.030 0.000 0.629 61 A CB -0.437 18.548 19.000 -0.025 0.000 0.906 61 A HN 0.395 nan 8.150 nan 0.000 0.476 62 R N -2.174 118.300 120.500 -0.044 0.000 3.967 62 R HA -0.115 4.225 4.340 0.000 0.000 0.450 62 R C -1.256 174.989 176.300 -0.092 0.000 0.241 62 R CA 0.928 56.990 56.100 -0.063 0.000 1.421 62 R CB -1.099 29.165 30.300 -0.060 0.000 1.115 62 R HN 0.802 nan 8.270 nan 0.000 0.508 63 D N -0.128 120.183 120.400 -0.149 0.000 2.653 63 D HA 0.288 4.928 4.640 0.000 0.000 0.258 63 D C -1.673 174.424 176.300 -0.338 0.000 1.252 63 D CA -0.403 53.449 54.000 -0.247 0.000 0.777 63 D CB 1.506 42.109 40.800 -0.329 0.000 1.339 63 D HN 0.364 nan 8.370 nan 0.000 0.422 64 Q N 1.329 120.903 119.800 -0.377 0.000 2.323 64 Q HA 0.526 4.866 4.340 0.000 0.000 0.271 64 Q C -1.077 174.792 176.000 -0.220 0.000 1.048 64 Q CA -0.766 54.876 55.803 -0.267 0.000 0.792 64 Q CB 2.810 31.491 28.738 -0.095 0.000 1.280 64 Q HN 0.430 nan 8.270 nan 0.000 0.441 65 Y N 0.215 120.570 120.300 0.091 0.000 2.602 65 Y HA 0.509 5.059 4.550 0.000 0.000 0.342 65 Y C -0.152 175.826 175.900 0.131 0.000 1.029 65 Y CA -1.133 57.017 58.100 0.082 0.000 1.080 65 Y CB 2.549 41.041 38.460 0.053 0.000 1.284 65 Y HN 0.620 nan 8.280 nan 0.000 0.485 66 E N 1.085 121.442 120.200 0.262 0.000 2.335 66 E HA 0.513 4.863 4.350 0.000 0.000 0.280 66 E C -2.046 174.592 176.600 0.063 0.000 0.918 66 E CA -0.731 55.774 56.400 0.176 0.000 0.765 66 E CB 2.284 32.042 29.700 0.097 0.000 1.218 66 E HN 0.593 nan 8.360 nan 0.000 0.425 67 I N 3.578 124.173 120.570 0.041 0.000 2.437 67 I HA 0.294 4.464 4.170 0.000 0.000 0.279 67 I C -0.246 175.778 176.117 -0.154 0.000 1.028 67 I CA -0.842 60.372 61.300 -0.143 0.000 1.142 67 I CB 1.028 38.897 38.000 -0.219 0.000 1.266 67 I HN 0.464 nan 8.210 nan 0.000 0.461 68 R N 3.343 123.742 120.500 -0.169 0.000 2.308 68 R HA 0.438 4.778 4.340 0.000 0.000 0.305 68 R C -0.239 175.922 176.300 -0.231 0.000 1.053 68 R CA -0.551 55.421 56.100 -0.214 0.000 0.957 68 R CB 0.381 30.521 30.300 -0.268 0.000 1.022 68 R HN 0.486 nan 8.270 nan 0.000 0.461 69 T N 0.098 114.556 114.554 -0.160 0.000 3.029 69 T HA 0.165 4.515 4.350 0.000 0.000 0.346 69 T C -0.058 174.635 174.700 -0.012 0.000 1.211 69 T CA -0.901 61.225 62.100 0.043 0.000 1.009 69 T CB 0.030 68.968 68.868 0.117 0.000 1.084 69 T HN 0.536 nan 8.240 nan 0.000 0.536 70 H N 4.285 123.440 119.070 0.141 0.000 2.899 70 H HA 0.307 4.863 4.556 0.000 0.000 0.303 70 H C 0.439 175.824 175.328 0.095 0.000 1.042 70 H CA -0.301 55.812 56.048 0.107 0.000 1.479 70 H CB 0.800 30.638 29.762 0.126 0.000 1.493 70 H HN 0.678 nan 8.280 nan 0.000 0.534 71 L N 1.762 123.075 121.223 0.151 0.000 2.319 71 L HA 0.760 5.100 4.340 0.000 0.000 0.267 71 L C -0.731 176.192 176.870 0.088 0.000 1.011 71 L CA -1.208 53.696 54.840 0.106 0.000 0.818 71 L CB 2.204 44.305 42.059 0.071 0.000 1.316 71 L HN 0.336 nan 8.230 nan 0.000 0.432 72 R N 3.017 123.557 120.500 0.067 0.000 2.533 72 R HA 0.378 4.718 4.340 0.000 0.000 0.288 72 R C -0.180 176.142 176.300 0.037 0.000 1.039 72 R CA -0.693 55.438 56.100 0.052 0.000 0.909 72 R CB 2.230 32.561 30.300 0.052 0.000 1.195 72 R HN 0.733 nan 8.270 nan 0.000 0.438 73 L N 2.248 123.489 121.223 0.031 0.000 2.185 73 L HA 0.033 4.373 4.340 0.000 0.000 0.198 73 L C 1.287 178.168 176.870 0.019 0.000 1.079 73 L CA 1.567 56.421 54.840 0.023 0.000 0.780 73 L CB -0.392 41.679 42.059 0.021 0.000 0.955 73 L HN 0.537 nan 8.230 nan 0.000 0.462 74 V N -0.604 119.322 119.914 0.019 0.000 0.667 74 V HA -0.429 3.692 4.120 0.000 0.000 0.092 74 V C 0.633 176.734 176.094 0.012 0.000 1.121 74 V CA 1.881 64.190 62.300 0.015 0.000 3.173 74 V CB -1.519 30.313 31.823 0.015 0.000 0.373 74 V HN 0.822 nan 8.190 nan 0.000 0.354 75 D N 0.152 120.558 120.400 0.011 0.000 10.830 75 D HA -0.167 4.473 4.640 0.000 0.000 0.342 75 D C -0.615 175.690 176.300 0.007 0.000 3.116 75 D CA 1.236 55.241 54.000 0.009 0.000 2.688 75 D CB -0.104 40.701 40.800 0.009 0.000 1.183 75 D HN 1.351 nan 8.370 nan 0.000 0.934 76 I N 0.074 120.647 120.570 0.006 0.000 2.474 76 I HA 0.648 4.818 4.170 0.000 0.000 0.294 76 I C 0.660 176.780 176.117 0.005 0.000 1.005 76 I CA -1.001 60.302 61.300 0.005 0.000 1.113 76 I CB 1.745 39.748 38.000 0.004 0.000 1.289 76 I HN 0.157 nan 8.210 nan 0.000 0.436 77 V N 3.581 123.497 119.914 0.004 0.000 4.523 77 V HA 0.223 4.343 4.120 0.000 0.000 0.270 77 V C 0.037 176.133 176.094 0.003 0.000 1.181 77 V CA -0.293 62.009 62.300 0.004 0.000 0.737 77 V CB -0.452 31.373 31.823 0.004 0.000 1.207 77 V HN 0.990 nan 8.190 nan 0.000 0.389 78 E N 0.547 120.749 120.200 0.003 0.000 2.596 78 E HA -0.144 4.206 4.350 0.000 0.000 0.154 78 E C -2.384 174.218 176.600 0.002 0.000 1.849 78 E CA 0.364 56.765 56.400 0.002 0.000 0.629 78 E CB -1.489 28.213 29.700 0.002 0.000 1.066 78 E HN 0.548 nan 8.360 nan 0.000 0.334 79 P HA -0.029 nan 4.420 nan 0.000 0.266 79 P C -0.694 176.607 177.300 0.001 0.000 1.419 79 P CA 0.109 63.211 63.100 0.002 0.000 1.112 79 P CB 0.409 32.110 31.700 0.002 0.000 1.438 80 T N 3.434 117.989 114.554 0.001 0.000 2.753 80 T HA 0.060 4.410 4.350 0.000 0.000 0.297 80 T C 1.183 175.884 174.700 0.001 0.000 0.981 80 T CA -0.354 61.747 62.100 0.001 0.000 0.956 80 T CB 1.357 70.225 68.868 0.001 0.000 0.936 80 T HN 0.315 nan 8.240 nan 0.000 0.463 81 E N 4.197 124.397 120.200 0.001 0.000 2.028 81 E HA -0.249 4.101 4.350 0.000 0.000 0.217 81 E C 1.765 178.365 176.600 -0.000 0.000 1.039 81 E CA 1.865 58.265 56.400 0.000 0.000 0.882 81 E CB -0.056 29.644 29.700 0.000 0.000 0.794 81 E HN 0.592 nan 8.360 nan 0.000 0.488 82 K N -0.572 119.828 120.400 -0.000 0.000 2.052 82 K HA -0.194 4.126 4.320 0.000 0.000 0.215 82 K C 2.277 178.877 176.600 -0.000 0.000 1.053 82 K CA 2.260 58.547 56.287 -0.000 0.000 0.934 82 K CB -0.710 31.789 32.500 -0.000 0.000 0.717 82 K HN 0.274 nan 8.250 nan 0.000 0.450 83 T N 1.459 116.013 114.554 -0.000 0.000 2.760 83 T HA -0.132 4.218 4.350 0.000 0.000 0.269 83 T C 2.064 176.764 174.700 -0.000 0.000 1.047 83 T CA 1.476 63.576 62.100 -0.000 0.000 1.139 83 T CB -0.324 68.544 68.868 0.000 0.000 0.855 83 T HN 0.005 nan 8.240 nan 0.000 0.471 84 V N 3.281 123.195 119.914 -0.000 0.000 2.216 84 V HA -0.205 3.915 4.120 0.000 0.000 0.243 84 V C 2.604 178.698 176.094 -0.001 0.000 1.044 84 V CA 2.014 64.314 62.300 -0.000 0.000 0.995 84 V CB -0.861 30.962 31.823 -0.000 0.000 0.633 84 V HN 0.622 nan 8.190 nan 0.000 0.446 85 D N 2.086 122.485 120.400 -0.001 0.000 2.190 85 D HA -0.178 4.462 4.640 0.000 0.000 0.200 85 D C 1.435 177.734 176.300 -0.002 0.000 0.992 85 D CA 1.482 55.481 54.000 -0.002 0.000 0.854 85 D CB -0.388 40.411 40.800 -0.002 0.000 0.936 85 D HN 0.493 nan 8.370 nan 0.000 0.462 86 A N 0.639 123.458 122.820 -0.002 0.000 3.065 86 A HA 0.204 4.524 4.320 0.000 0.000 0.262 86 A C 1.005 178.588 177.584 -0.003 0.000 1.901 86 A CA -0.001 52.034 52.037 -0.002 0.000 1.475 86 A CB -0.562 18.436 19.000 -0.002 0.000 0.984 86 A HN 0.275 nan 8.150 nan 0.000 0.618 87 L N -0.436 120.785 121.223 -0.003 0.000 2.627 87 L HA 0.146 4.486 4.340 0.000 0.000 0.253 87 L C 1.590 178.457 176.870 -0.005 0.000 1.042 87 L CA 0.785 55.622 54.840 -0.004 0.000 1.110 87 L CB -0.677 41.380 42.059 -0.004 0.000 2.151 87 L HN 0.516 nan 8.230 nan 0.000 0.539 88 M N -0.055 119.542 119.600 -0.005 0.000 2.374 88 M HA -0.043 4.437 4.480 0.000 0.000 0.264 88 M C 1.928 178.224 176.300 -0.006 0.000 1.067 88 M CA 1.252 56.549 55.300 -0.006 0.000 1.103 88 M CB -0.829 31.768 32.600 -0.005 0.000 1.402 88 M HN 0.006 nan 8.290 nan 0.000 0.444 89 R N -0.110 120.387 120.500 -0.005 0.000 2.200 89 R HA 0.001 4.341 4.340 0.000 0.000 0.234 89 R C -0.549 175.747 176.300 -0.006 0.000 1.127 89 R CA 0.875 56.972 56.100 -0.005 0.000 0.989 89 R CB 0.073 30.370 30.300 -0.004 0.000 0.869 89 R HN 0.229 nan 8.270 nan 0.000 0.459 90 L N 1.057 122.276 121.223 -0.007 0.000 2.811 90 L HA 0.249 4.589 4.340 0.000 0.000 0.251 90 L C -2.448 174.416 176.870 -0.009 0.000 0.971 90 L CA -0.522 54.313 54.840 -0.008 0.000 0.990 90 L CB 1.563 43.617 42.059 -0.007 0.000 1.320 90 L HN 0.175 nan 8.230 nan 0.000 0.473 91 D N 5.180 125.574 120.400 -0.010 0.000 2.354 91 D HA 0.435 5.075 4.640 0.000 0.000 0.230 91 D C -0.337 175.954 176.300 -0.015 0.000 1.361 91 D CA -0.605 53.388 54.000 -0.012 0.000 0.992 91 D CB 0.605 41.399 40.800 -0.011 0.000 1.409 91 D HN 0.266 nan 8.370 nan 0.000 0.573 92 L N -1.014 120.199 121.223 -0.017 0.000 2.740 92 L HA 0.972 5.312 4.340 0.000 0.000 0.217 92 L C 0.357 177.211 176.870 -0.026 0.000 1.869 92 L CA -0.672 54.156 54.840 -0.021 0.000 2.863 92 L CB -1.340 40.707 42.059 -0.020 0.000 2.720 92 L HN 0.836 nan 8.230 nan 0.000 0.700 93 A N 0.198 123.001 122.820 -0.029 0.000 1.888 93 A HA 0.086 4.406 4.320 0.000 0.000 0.243 93 A C 0.834 178.392 177.584 -0.044 0.000 1.351 93 A CA 0.607 52.623 52.037 -0.036 0.000 0.702 93 A CB -1.815 17.165 19.000 -0.034 0.000 1.185 93 A HN 1.491 nan 8.150 nan 0.000 0.265 94 A N 1.602 124.394 122.820 -0.046 0.000 2.278 94 A HA 0.490 4.810 4.320 0.000 0.000 0.212 94 A C 1.911 179.447 177.584 -0.080 0.000 1.213 94 A CA 1.538 53.541 52.037 -0.056 0.000 0.840 94 A CB -0.372 18.600 19.000 -0.047 0.000 0.866 94 A HN 2.172 nan 8.150 nan 0.000 0.489 95 G N -0.599 108.152 108.800 -0.082 0.000 2.939 95 G HA2 0.338 4.298 3.960 0.000 0.000 0.210 95 G HA3 0.338 4.298 3.960 0.000 0.000 0.210 95 G C 0.735 175.546 174.900 -0.147 0.000 1.160 95 G CA 0.918 45.951 45.100 -0.111 0.000 0.770 95 G HN 0.711 nan 8.290 nan 0.000 0.543 96 V N -2.519 117.330 119.914 -0.109 0.000 3.352 96 V HA 0.775 4.895 4.120 0.000 0.000 0.299 96 V C -1.071 174.965 176.094 -0.096 0.000 1.228 96 V CA -0.934 61.308 62.300 -0.097 0.000 1.017 96 V CB 1.969 33.763 31.823 -0.048 0.000 1.237 96 V HN 0.083 nan 8.190 nan 0.000 0.472 97 D N -0.376 119.988 120.400 -0.061 0.000 2.736 97 D HA 0.497 5.137 4.640 0.000 0.000 0.223 97 D C -1.551 174.738 176.300 -0.019 0.000 1.231 97 D CA -0.176 53.797 54.000 -0.046 0.000 0.818 97 D CB 2.514 43.283 40.800 -0.051 0.000 1.587 97 D HN 1.177 nan 8.370 nan 0.000 0.463 98 V N 0.207 120.112 119.914 -0.015 0.000 2.482 98 V HA 0.528 4.648 4.120 0.000 0.000 0.295 98 V C -0.460 175.633 176.094 -0.002 0.000 1.026 98 V CA -0.682 61.615 62.300 -0.005 0.000 0.856 98 V CB 1.439 33.258 31.823 -0.007 0.000 1.001 98 V HN 0.574 nan 8.190 nan 0.000 0.424 99 Q N 4.832 124.635 119.800 0.004 0.000 2.715 99 Q HA 0.437 4.777 4.340 0.000 0.000 0.399 99 Q C 0.055 176.059 176.000 0.006 0.000 1.017 99 Q CA -0.352 55.454 55.803 0.005 0.000 1.077 99 Q CB 1.324 30.067 28.738 0.010 0.000 1.350 99 Q HN 0.993 nan 8.270 nan 0.000 0.421 100 I N -1.656 118.917 120.570 0.004 0.000 2.575 100 I HA 0.420 4.590 4.170 0.000 0.000 0.285 100 I C 0.387 176.506 176.117 0.004 0.000 1.085 100 I CA -0.010 61.292 61.300 0.004 0.000 1.403 100 I CB 1.028 39.029 38.000 0.003 0.000 1.409 100 I HN 0.111 nan 8.210 nan 0.000 0.557 101 S N 5.512 121.215 115.700 0.004 0.000 3.070 101 S HA 0.551 5.021 4.470 0.000 0.000 0.320 101 S C -0.036 174.566 174.600 0.004 0.000 1.215 101 S CA -1.074 57.128 58.200 0.004 0.000 0.956 101 S CB 0.176 63.379 63.200 0.005 0.000 1.337 101 S HN 0.717 nan 8.310 nan 0.000 0.639 102 L N 0.000 121.225 121.223 0.004 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.003 0.000 0.813 102 L CB 0.000 42.061 42.059 0.003 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502