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 2zw2_1_A DATA FIRST_RESID 4 DATA SEQUENCE MLYRVELIIT NKEGVRDPEG ETIQRYVVSR FSDKIIETRA GKYLVFRVNS DATA SEQUENCE SSQQEATELV KKLADEMRLY NPIVHKIEIR ANRIE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.284 176.300 -0.026 0.000 1.140 4 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 4 M CB 0.000 32.636 32.600 0.061 0.000 1.302 5 L N 3.464 124.589 121.223 -0.163 0.000 2.365 5 L HA 0.778 5.119 4.340 0.001 0.000 0.273 5 L C -1.815 174.893 176.870 -0.271 0.000 1.000 5 L CA -0.154 54.632 54.840 -0.089 0.000 0.819 5 L CB 1.649 43.679 42.059 -0.048 0.000 1.284 5 L HN 0.545 nan 8.230 nan 0.000 0.418 6 Y N 2.977 123.288 120.300 0.019 0.000 2.485 6 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 6 Y C -0.203 175.719 175.900 0.037 0.000 0.998 6 Y CA -0.699 57.415 58.100 0.024 0.000 1.059 6 Y CB 1.830 40.301 38.460 0.019 0.000 1.234 6 Y HN 0.481 nan 8.280 nan 0.000 0.461 7 R N 2.085 122.693 120.500 0.180 0.000 2.229 7 R HA 0.670 5.010 4.340 0.001 0.000 0.332 7 R C -2.016 174.370 176.300 0.144 0.000 0.989 7 R CA -0.405 55.773 56.100 0.130 0.000 0.842 7 R CB 0.547 30.896 30.300 0.082 0.000 1.119 7 R HN 0.558 nan 8.270 nan 0.000 0.456 8 V N 4.661 124.667 119.914 0.152 0.000 2.378 8 V HA 0.281 4.402 4.120 0.001 0.000 0.288 8 V C -0.270 175.888 176.094 0.106 0.000 1.016 8 V CA -0.742 61.643 62.300 0.140 0.000 0.840 8 V CB 1.538 33.452 31.823 0.152 0.000 0.994 8 V HN 0.817 nan 8.190 nan 0.000 0.431 9 E N 3.625 123.842 120.200 0.029 0.000 2.231 9 E HA 0.588 4.938 4.350 0.001 0.000 0.277 9 E C -1.103 175.453 176.600 -0.073 0.000 0.999 9 E CA -0.803 55.532 56.400 -0.107 0.000 0.827 9 E CB 2.314 32.009 29.700 -0.009 0.000 1.101 9 E HN 0.424 nan 8.360 nan 0.000 0.393 10 L N 4.342 125.451 121.223 -0.189 0.000 2.406 10 L HA 0.448 4.788 4.340 0.001 0.000 0.270 10 L C -1.589 175.200 176.870 -0.134 0.000 0.982 10 L CA -0.212 54.576 54.840 -0.087 0.000 0.843 10 L CB 0.988 43.083 42.059 0.060 0.000 1.225 10 L HN 0.496 nan 8.230 nan 0.000 0.412 11 I N 6.297 126.832 120.570 -0.057 0.000 2.339 11 I HA 0.430 4.600 4.170 0.001 0.000 0.290 11 I C -0.521 175.568 176.117 -0.047 0.000 0.994 11 I CA -0.420 60.877 61.300 -0.004 0.000 1.191 11 I CB 1.495 39.533 38.000 0.062 0.000 1.343 11 I HN 0.498 nan 8.210 nan 0.000 0.458 12 I N 6.226 126.767 120.570 -0.048 0.000 2.362 12 I HA 0.410 4.580 4.170 0.001 0.000 0.289 12 I C 0.139 176.239 176.117 -0.027 0.000 0.994 12 I CA -0.246 61.007 61.300 -0.078 0.000 1.158 12 I CB 1.736 39.666 38.000 -0.118 0.000 1.315 12 I HN 0.588 nan 8.210 nan 0.000 0.451 13 T N 1.057 115.626 114.554 0.025 0.000 2.864 13 T HA 0.434 4.784 4.350 0.001 0.000 0.289 13 T C -0.419 174.398 174.700 0.194 0.000 1.082 13 T CA -1.068 61.081 62.100 0.081 0.000 1.009 13 T CB 1.421 70.324 68.868 0.059 0.000 1.234 13 T HN 0.461 nan 8.240 nan 0.000 0.526 14 N N 0.458 119.276 118.700 0.196 0.000 2.513 14 N HA 0.242 4.982 4.740 0.001 0.000 0.274 14 N C -0.206 175.366 175.510 0.105 0.000 1.189 14 N CA -0.738 52.431 53.050 0.198 0.000 0.975 14 N CB 0.894 39.459 38.487 0.130 0.000 1.157 14 N HN 0.442 nan 8.380 nan 0.000 0.465 15 K N 1.291 121.731 120.400 0.067 0.000 2.319 15 K HA -0.037 4.283 4.320 0.001 0.000 0.265 15 K C 0.870 177.489 176.600 0.032 0.000 1.000 15 K CA 0.089 56.402 56.287 0.044 0.000 0.943 15 K CB 0.633 33.148 32.500 0.025 0.000 0.950 15 K HN 0.559 nan 8.250 nan 0.000 0.485 16 E N 0.757 120.974 120.200 0.027 0.000 2.171 16 E HA -0.193 4.158 4.350 0.001 0.000 0.197 16 E C 1.457 178.066 176.600 0.015 0.000 0.997 16 E CA 1.361 57.773 56.400 0.021 0.000 0.810 16 E CB -0.060 29.651 29.700 0.018 0.000 0.738 16 E HN 0.817 nan 8.360 nan 0.000 0.467 17 G N 0.473 109.279 108.800 0.011 0.000 3.233 17 G HA2 0.165 4.126 3.960 0.001 0.000 0.227 17 G HA3 0.165 4.126 3.960 0.001 0.000 0.227 17 G C 0.022 174.922 174.900 0.001 0.000 1.175 17 G CA -0.198 44.906 45.100 0.005 0.000 0.781 17 G HN -0.052 nan 8.290 nan 0.000 0.542 18 V N 0.553 120.468 119.914 0.002 0.000 2.409 18 V HA 0.357 4.478 4.120 0.001 0.000 0.291 18 V C 0.473 176.573 176.094 0.009 0.000 1.020 18 V CA -1.310 60.986 62.300 -0.006 0.000 0.848 18 V CB 1.630 33.435 31.823 -0.029 0.000 0.990 18 V HN 0.378 nan 8.190 nan 0.000 0.430 19 R N 2.858 123.364 120.500 0.010 0.000 2.537 19 R HA 0.003 4.344 4.340 0.001 0.000 0.281 19 R C -0.392 175.928 176.300 0.033 0.000 0.988 19 R CA 0.220 56.332 56.100 0.020 0.000 1.077 19 R CB 0.268 30.579 30.300 0.018 0.000 0.932 19 R HN 0.838 nan 8.270 nan 0.000 0.409 20 D N 5.900 126.323 120.400 0.039 0.000 2.477 20 D HA 0.269 4.909 4.640 0.001 0.000 0.239 20 D C -2.002 174.326 176.300 0.047 0.000 1.102 20 D CA -2.543 51.488 54.000 0.052 0.000 0.901 20 D CB 1.780 42.611 40.800 0.052 0.000 1.026 20 D HN 0.296 nan 8.370 nan 0.000 0.515 21 P HA -0.143 nan 4.420 nan 0.000 0.216 21 P C 1.095 178.428 177.300 0.054 0.000 1.150 21 P CA 0.906 64.036 63.100 0.050 0.000 0.837 21 P CB 0.373 32.102 31.700 0.049 0.000 0.786 22 E N -0.503 119.727 120.200 0.051 0.000 2.028 22 E HA -0.129 4.222 4.350 0.001 0.000 0.191 22 E C 2.229 178.857 176.600 0.047 0.000 0.988 22 E CA 1.432 57.860 56.400 0.048 0.000 0.799 22 E CB -0.998 28.726 29.700 0.039 0.000 0.755 22 E HN 0.103 nan 8.360 nan 0.000 0.447 23 G N 1.040 109.864 108.800 0.041 0.000 2.440 23 G HA2 -0.361 3.600 3.960 0.001 0.000 0.218 23 G HA3 -0.361 3.600 3.960 0.001 0.000 0.218 23 G C 1.449 176.369 174.900 0.034 0.000 1.154 23 G CA 1.005 46.126 45.100 0.034 0.000 0.767 23 G HN 0.443 nan 8.290 nan 0.000 0.552 24 E N -0.123 120.098 120.200 0.036 0.000 2.058 24 E HA -0.150 4.201 4.350 0.001 0.000 0.194 24 E C 2.492 179.114 176.600 0.037 0.000 0.997 24 E CA 1.643 58.059 56.400 0.027 0.000 0.801 24 E CB -0.207 29.511 29.700 0.029 0.000 0.746 24 E HN 0.383 nan 8.360 nan 0.000 0.450 25 T N 1.253 115.855 114.554 0.080 0.000 2.777 25 T HA -0.073 4.277 4.350 0.001 0.000 0.266 25 T C 1.949 176.750 174.700 0.168 0.000 1.040 25 T CA 1.200 63.398 62.100 0.164 0.000 1.141 25 T CB -0.152 68.820 68.868 0.173 0.000 0.868 25 T HN 0.186 nan 8.240 nan 0.000 0.444 26 I N 1.030 121.660 120.570 0.100 0.000 2.226 26 I HA -0.210 3.960 4.170 0.001 0.000 0.245 26 I C 2.825 178.978 176.117 0.061 0.000 1.100 26 I CA 1.281 62.629 61.300 0.080 0.000 1.374 26 I CB -0.367 37.658 38.000 0.042 0.000 1.057 26 I HN 0.212 nan 8.210 nan 0.000 0.413 27 Q N 1.385 121.205 119.800 0.033 0.000 2.050 27 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 27 Q C 2.240 178.225 176.000 -0.024 0.000 0.980 27 Q CA 1.817 57.627 55.803 0.011 0.000 0.840 27 Q CB -0.283 28.456 28.738 0.001 0.000 0.898 27 Q HN 0.316 nan 8.270 nan 0.000 0.424 28 R N -1.589 118.861 120.500 -0.084 0.000 2.066 28 R HA -0.154 4.186 4.340 0.001 0.000 0.232 28 R C 1.397 177.505 176.300 -0.320 0.000 1.131 28 R CA 1.704 57.648 56.100 -0.261 0.000 0.955 28 R CB -0.226 29.795 30.300 -0.464 0.000 0.851 28 R HN 0.371 nan 8.270 nan 0.000 0.432 29 Y N -1.262 119.051 120.300 0.021 0.000 2.497 29 Y HA 0.146 4.697 4.550 0.000 0.000 0.265 29 Y C 1.671 177.587 175.900 0.028 0.000 1.111 29 Y CA 0.070 58.183 58.100 0.022 0.000 1.288 29 Y CB 0.815 39.284 38.460 0.016 0.000 1.082 29 Y HN -0.105 nan 8.280 nan 0.000 0.536 30 V N -2.514 117.493 119.914 0.155 0.000 2.950 30 V HA -0.038 4.082 4.120 0.001 0.000 0.231 30 V C 1.842 177.999 176.094 0.106 0.000 1.205 30 V CA 0.630 62.996 62.300 0.111 0.000 1.239 30 V CB -0.435 31.431 31.823 0.071 0.000 1.050 30 V HN -0.031 nan 8.190 nan 0.000 0.498 31 V N 1.646 121.610 119.914 0.083 0.000 2.261 31 V HA -0.225 3.896 4.120 0.001 0.000 0.246 31 V C 2.868 179.042 176.094 0.133 0.000 1.047 31 V CA 2.551 64.918 62.300 0.111 0.000 1.015 31 V CB -0.877 30.987 31.823 0.068 0.000 0.642 31 V HN 0.723 nan 8.190 nan 0.000 0.446 32 S N 0.663 116.404 115.700 0.068 0.000 2.387 32 S HA -0.265 4.205 4.470 0.001 0.000 0.230 32 S C 2.041 176.672 174.600 0.053 0.000 1.035 32 S CA 1.279 59.503 58.200 0.039 0.000 1.014 32 S CB -0.472 62.722 63.200 -0.010 0.000 0.836 32 S HN 0.485 nan 8.310 nan 0.000 0.466 33 R N 0.078 120.626 120.500 0.081 0.000 2.115 33 R HA 0.175 4.516 4.340 0.001 0.000 0.226 33 R C 1.959 178.324 176.300 0.109 0.000 1.100 33 R CA 1.055 57.206 56.100 0.084 0.000 0.980 33 R CB -1.278 29.083 30.300 0.102 0.000 0.875 33 R HN 0.625 nan 8.270 nan 0.000 0.445 34 F N 0.627 120.581 119.950 0.008 0.000 2.187 34 F HA 0.054 4.581 4.527 0.001 0.000 0.295 34 F C 0.490 176.291 175.800 0.002 0.000 1.091 34 F CA 0.807 58.811 58.000 0.006 0.000 1.308 34 F CB 0.315 39.319 39.000 0.007 0.000 1.030 34 F HN -0.119 nan 8.300 nan 0.000 0.487 35 S N -0.325 115.366 115.700 -0.016 0.000 2.562 35 S HA 0.229 4.700 4.470 0.001 0.000 0.274 35 S C -0.554 174.040 174.600 -0.011 0.000 1.160 35 S CA -0.417 57.712 58.200 -0.119 0.000 0.933 35 S CB 0.746 63.876 63.200 -0.118 0.000 1.100 35 S HN 0.316 nan 8.310 nan 0.000 0.468 36 D N 3.380 123.757 120.400 -0.039 0.000 2.349 36 D HA 0.103 4.743 4.640 0.001 0.000 0.224 36 D C 0.943 177.239 176.300 -0.007 0.000 1.029 36 D CA 0.274 54.265 54.000 -0.016 0.000 0.879 36 D CB 0.099 40.885 40.800 -0.024 0.000 0.906 36 D HN 0.517 nan 8.370 nan 0.000 0.528 37 K N -0.065 120.332 120.400 -0.004 0.000 2.379 37 K HA 0.213 4.534 4.320 0.001 0.000 0.194 37 K C 0.319 176.935 176.600 0.027 0.000 1.031 37 K CA 0.094 56.384 56.287 0.006 0.000 1.037 37 K CB 0.684 33.184 32.500 -0.001 0.000 0.824 37 K HN 0.238 nan 8.250 nan 0.000 0.516 38 I N 2.798 123.396 120.570 0.046 0.000 2.307 38 I HA 0.100 4.270 4.170 0.001 0.000 0.287 38 I C 1.213 177.352 176.117 0.037 0.000 1.054 38 I CA -0.181 61.152 61.300 0.055 0.000 1.218 38 I CB 0.940 38.997 38.000 0.095 0.000 1.398 38 I HN 0.076 nan 8.210 nan 0.000 0.475 39 I N 1.669 122.254 120.570 0.024 0.000 3.728 39 I HA 0.337 4.507 4.170 0.001 0.000 0.307 39 I C 0.528 176.652 176.117 0.012 0.000 1.276 39 I CA 0.522 61.830 61.300 0.014 0.000 1.285 39 I CB 0.215 38.220 38.000 0.009 0.000 1.038 39 I HN 0.570 nan 8.210 nan 0.000 0.445 40 E N 0.492 120.702 120.200 0.016 0.000 2.380 40 E HA 0.402 4.752 4.350 0.001 0.000 0.281 40 E C -1.469 175.140 176.600 0.016 0.000 0.999 40 E CA -0.542 55.865 56.400 0.013 0.000 0.800 40 E CB 2.363 32.070 29.700 0.011 0.000 1.228 40 E HN 0.073 nan 8.360 nan 0.000 0.436 41 T N 3.238 117.801 114.554 0.015 0.000 2.879 41 T HA 0.521 4.871 4.350 0.001 0.000 0.290 41 T C -0.949 173.762 174.700 0.018 0.000 0.993 41 T CA -0.859 61.250 62.100 0.015 0.000 0.975 41 T CB 0.939 69.816 68.868 0.016 0.000 0.981 41 T HN 0.200 nan 8.240 nan 0.000 0.439 42 R N 1.641 122.152 120.500 0.018 0.000 2.599 42 R HA 0.837 5.178 4.340 0.001 0.000 0.295 42 R C -0.733 175.581 176.300 0.024 0.000 0.963 42 R CA -0.747 55.368 56.100 0.024 0.000 0.883 42 R CB 2.002 32.317 30.300 0.026 0.000 1.171 42 R HN 0.741 nan 8.270 nan 0.000 0.450 43 A N 0.909 123.748 122.820 0.031 0.000 2.337 43 A HA 0.919 5.240 4.320 0.001 0.000 0.331 43 A C -0.173 177.432 177.584 0.035 0.000 1.137 43 A CA -0.301 51.752 52.037 0.028 0.000 0.807 43 A CB 1.909 20.926 19.000 0.028 0.000 1.250 43 A HN 0.741 nan 8.150 nan 0.000 0.468 44 G N -0.032 108.785 108.800 0.028 0.000 2.619 44 G HA2 0.536 4.497 3.960 0.001 0.000 0.305 44 G HA3 0.536 4.497 3.960 0.001 0.000 0.305 44 G C -1.377 173.538 174.900 0.024 0.000 1.330 44 G CA -0.614 44.502 45.100 0.025 0.000 0.789 44 G HN 0.780 nan 8.290 nan 0.000 0.487 45 K N -0.787 119.620 120.400 0.012 0.000 2.164 45 K HA 0.626 4.946 4.320 0.001 0.000 0.258 45 K C -1.827 174.812 176.600 0.065 0.000 0.951 45 K CA -0.836 55.465 56.287 0.023 0.000 0.844 45 K CB 1.789 34.277 32.500 -0.020 0.000 1.099 45 K HN 0.521 nan 8.250 nan 0.000 0.435 46 Y N 4.695 124.955 120.300 -0.066 0.000 2.350 46 Y HA 0.462 5.012 4.550 0.001 0.000 0.338 46 Y C -1.752 174.072 175.900 -0.127 0.000 0.961 46 Y CA -0.771 57.280 58.100 -0.082 0.000 1.100 46 Y CB 0.971 39.389 38.460 -0.071 0.000 1.179 46 Y HN 0.447 nan 8.280 nan 0.000 0.454 47 L N 7.337 128.141 121.223 -0.698 0.000 2.410 47 L HA 0.702 5.042 4.340 0.001 0.000 0.270 47 L C -1.287 174.921 176.870 -1.104 0.000 0.983 47 L CA -1.200 53.178 54.840 -0.769 0.000 0.822 47 L CB 2.139 43.847 42.059 -0.585 0.000 1.285 47 L HN 0.494 nan 8.230 nan 0.000 0.409 48 V N 3.550 122.867 119.914 -0.995 0.000 2.540 48 V HA 0.616 4.736 4.120 0.001 0.000 0.302 48 V C -1.171 174.532 176.094 -0.651 0.000 1.035 48 V CA -0.246 61.632 62.300 -0.704 0.000 0.873 48 V CB 1.774 33.394 31.823 -0.340 0.000 0.992 48 V HN 0.495 nan 8.190 nan 0.000 0.428 49 F N 5.105 125.003 119.950 -0.088 0.000 2.538 49 F HA 0.692 5.219 4.527 0.001 0.000 0.325 49 F C 0.471 176.267 175.800 -0.006 0.000 1.066 49 F CA -0.852 57.124 58.000 -0.041 0.000 0.946 49 F CB 1.890 40.865 39.000 -0.041 0.000 1.199 49 F HN 0.225 nan 8.300 nan 0.000 0.473 50 R N 1.437 122.063 120.500 0.209 0.000 2.295 50 R HA 0.714 5.054 4.340 0.001 0.000 0.324 50 R C -1.598 174.786 176.300 0.139 0.000 0.968 50 R CA -0.731 55.452 56.100 0.138 0.000 0.837 50 R CB 1.865 32.217 30.300 0.087 0.000 1.133 50 R HN 0.417 nan 8.270 nan 0.000 0.450 51 V N 3.291 123.291 119.914 0.144 0.000 2.588 51 V HA 0.254 4.374 4.120 0.001 0.000 0.304 51 V C -0.301 175.885 176.094 0.152 0.000 1.042 51 V CA -1.168 61.203 62.300 0.117 0.000 0.877 51 V CB 1.987 33.858 31.823 0.080 0.000 0.996 51 V HN 0.678 nan 8.190 nan 0.000 0.425 52 N N 2.507 121.267 118.700 0.100 0.000 2.472 52 N HA 0.589 5.329 4.740 0.001 0.000 0.277 52 N C -0.332 175.245 175.510 0.111 0.000 1.081 52 N CA 0.186 53.299 53.050 0.106 0.000 0.973 52 N CB 1.763 40.285 38.487 0.058 0.000 1.105 52 N HN 0.773 nan 8.380 nan 0.000 0.470 53 S N -0.593 115.214 115.700 0.178 0.000 2.611 53 S HA 0.303 4.774 4.470 0.001 0.000 0.268 53 S C 0.402 175.103 174.600 0.168 0.000 1.156 53 S CA -0.547 57.721 58.200 0.114 0.000 0.817 53 S CB 0.491 63.684 63.200 -0.011 0.000 1.122 53 S HN 0.469 nan 8.310 nan 0.000 0.466 54 S N 0.658 116.407 115.700 0.081 0.000 2.535 54 S HA 0.409 4.879 4.470 0.001 0.000 0.214 54 S C 0.435 175.097 174.600 0.103 0.000 0.980 54 S CA 0.599 58.853 58.200 0.089 0.000 0.907 54 S CB -0.341 62.882 63.200 0.039 0.000 0.790 54 S HN 1.410 nan 8.310 nan 0.000 0.510 55 S N -0.433 115.285 115.700 0.029 0.000 2.611 55 S HA 0.394 4.864 4.470 0.001 0.000 0.268 55 S C 0.190 174.513 174.600 -0.462 0.000 1.156 55 S CA -0.566 57.616 58.200 -0.031 0.000 0.817 55 S CB 1.263 64.441 63.200 -0.037 0.000 1.122 55 S HN 0.087 nan 8.310 nan 0.000 0.466 56 Q N 0.327 119.902 119.800 -0.374 0.000 2.119 56 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 56 Q C 2.033 177.821 176.000 -0.352 0.000 0.972 56 Q CA 1.750 57.221 55.803 -0.553 0.000 0.847 56 Q CB -0.252 28.440 28.738 -0.077 0.000 0.903 56 Q HN 0.805 nan 8.270 nan 0.000 0.433 57 Q N 0.517 120.197 119.800 -0.199 0.000 2.050 57 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 57 Q C 1.948 177.855 176.000 -0.155 0.000 0.980 57 Q CA 1.823 57.545 55.803 -0.135 0.000 0.840 57 Q CB -0.168 28.523 28.738 -0.080 0.000 0.898 57 Q HN 0.496 nan 8.270 nan 0.000 0.424 58 E N -0.340 119.758 120.200 -0.170 0.000 2.085 58 E HA -0.238 4.112 4.350 0.001 0.000 0.194 58 E C 1.818 178.311 176.600 -0.178 0.000 0.994 58 E CA 1.149 57.462 56.400 -0.145 0.000 0.801 58 E CB -0.210 29.420 29.700 -0.116 0.000 0.743 58 E HN 0.506 nan 8.360 nan 0.000 0.453 59 A N 0.513 123.158 122.820 -0.293 0.000 1.877 59 A HA -0.198 4.123 4.320 0.001 0.000 0.216 59 A C 2.472 179.947 177.584 -0.181 0.000 1.186 59 A CA 2.433 54.309 52.037 -0.267 0.000 0.620 59 A CB -1.226 17.492 19.000 -0.470 0.000 0.822 59 A HN 0.540 nan 8.150 nan 0.000 0.443 60 T N -1.662 112.787 114.554 -0.175 0.000 2.777 60 T HA -0.123 4.228 4.350 0.001 0.000 0.266 60 T C 1.579 176.222 174.700 -0.094 0.000 1.040 60 T CA 1.455 63.489 62.100 -0.109 0.000 1.141 60 T CB -0.496 68.320 68.868 -0.088 0.000 0.868 60 T HN 0.618 nan 8.240 nan 0.000 0.444 61 E N 0.865 121.009 120.200 -0.094 0.000 2.150 61 E HA -0.012 4.338 4.350 0.001 0.000 0.193 61 E C 2.094 178.647 176.600 -0.079 0.000 0.985 61 E CA 0.754 57.111 56.400 -0.071 0.000 0.814 61 E CB -0.285 29.377 29.700 -0.063 0.000 0.752 61 E HN 0.325 nan 8.360 nan 0.000 0.466 62 L N 0.722 121.885 121.223 -0.101 0.000 2.056 62 L HA -0.130 4.210 4.340 0.001 0.000 0.207 62 L C 2.176 178.957 176.870 -0.148 0.000 1.078 62 L CA 1.305 56.077 54.840 -0.113 0.000 0.749 62 L CB -0.168 41.819 42.059 -0.120 0.000 0.901 62 L HN -0.082 nan 8.230 nan 0.000 0.433 63 V N -0.380 119.432 119.914 -0.171 0.000 2.548 63 V HA -0.206 3.914 4.120 0.001 0.000 0.249 63 V C 2.593 178.606 176.094 -0.134 0.000 1.055 63 V CA 1.620 63.779 62.300 -0.235 0.000 1.065 63 V CB -0.514 31.185 31.823 -0.206 0.000 0.681 63 V HN 0.467 nan 8.190 nan 0.000 0.462 64 K N 1.386 121.737 120.400 -0.082 0.000 2.026 64 K HA -0.211 4.109 4.320 0.001 0.000 0.208 64 K C 2.126 178.725 176.600 -0.001 0.000 1.048 64 K CA 1.907 58.173 56.287 -0.035 0.000 0.929 64 K CB -0.442 32.041 32.500 -0.028 0.000 0.713 64 K HN 0.352 nan 8.250 nan 0.000 0.439 65 K N -0.071 120.312 120.400 -0.029 0.000 2.057 65 K HA -0.146 4.174 4.320 0.001 0.000 0.207 65 K C 2.098 178.686 176.600 -0.019 0.000 1.049 65 K CA 1.442 57.718 56.287 -0.018 0.000 0.931 65 K CB -0.315 32.162 32.500 -0.038 0.000 0.714 65 K HN 0.199 nan 8.250 nan 0.000 0.440 66 L N 0.988 122.171 121.223 -0.066 0.000 1.989 66 L HA -0.173 4.167 4.340 0.001 0.000 0.211 66 L C 2.218 179.088 176.870 -0.001 0.000 1.071 66 L CA 2.315 57.108 54.840 -0.078 0.000 0.749 66 L CB -0.822 41.115 42.059 -0.204 0.000 0.890 66 L HN 0.217 nan 8.230 nan 0.000 0.431 67 A N -0.739 122.105 122.820 0.040 0.000 1.908 67 A HA -0.239 4.082 4.320 0.001 0.000 0.218 67 A C 1.979 179.732 177.584 0.281 0.000 1.181 67 A CA 2.077 54.227 52.037 0.189 0.000 0.627 67 A CB -0.905 18.191 19.000 0.160 0.000 0.818 67 A HN 0.619 nan 8.150 nan 0.000 0.445 68 D N -0.407 120.120 120.400 0.212 0.000 2.084 68 D HA -0.097 4.543 4.640 0.001 0.000 0.199 68 D C 1.996 178.303 176.300 0.011 0.000 0.981 68 D CA 1.440 55.501 54.000 0.101 0.000 0.841 68 D CB -0.605 40.244 40.800 0.083 0.000 0.997 68 D HN 0.607 nan 8.370 nan 0.000 0.454 69 E N -0.101 120.107 120.200 0.012 0.000 2.110 69 E HA -0.102 4.248 4.350 0.001 0.000 0.193 69 E C 1.490 178.086 176.600 -0.006 0.000 0.988 69 E CA 0.727 57.123 56.400 -0.006 0.000 0.804 69 E CB 0.031 29.724 29.700 -0.010 0.000 0.745 69 E HN 0.195 nan 8.360 nan 0.000 0.458 70 M N 0.175 119.778 119.600 0.006 0.000 2.453 70 M HA 0.131 4.611 4.480 0.001 0.000 0.239 70 M C -0.231 176.081 176.300 0.019 0.000 1.151 70 M CA 0.079 55.385 55.300 0.010 0.000 0.989 70 M CB 0.007 32.615 32.600 0.012 0.000 1.548 70 M HN -0.083 nan 8.290 nan 0.000 0.479 71 R N 0.790 121.295 120.500 0.008 0.000 3.264 71 R HA -0.161 4.179 4.340 0.001 0.000 0.251 71 R C 0.584 176.913 176.300 0.048 0.000 0.971 71 R CA 0.284 56.379 56.100 -0.008 0.000 0.658 71 R CB -2.968 27.320 30.300 -0.020 0.000 1.095 71 R HN 0.454 nan 8.270 nan 0.000 0.443 72 L N -0.670 120.630 121.223 0.128 0.000 2.478 72 L HA 0.001 4.342 4.340 0.001 0.000 0.223 72 L C 1.024 178.022 176.870 0.214 0.000 1.140 72 L CA 0.927 55.861 54.840 0.156 0.000 0.842 72 L CB -0.220 41.944 42.059 0.175 0.000 0.953 72 L HN 0.453 nan 8.230 nan 0.000 0.452 73 Y N -3.574 116.734 120.300 0.012 0.000 2.656 73 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 73 Y C -1.047 174.945 175.900 0.153 0.000 1.179 73 Y CA -1.577 56.546 58.100 0.038 0.000 1.050 73 Y CB 0.976 39.445 38.460 0.014 0.000 1.308 73 Y HN -0.256 nan 8.280 nan 0.000 0.456 74 N N 3.583 122.412 118.700 0.215 0.000 2.511 74 N HA 0.335 5.076 4.740 0.001 0.000 0.249 74 N C -2.070 173.399 175.510 -0.068 0.000 0.971 74 N CA -2.830 50.197 53.050 -0.040 0.000 0.938 74 N CB 1.771 40.291 38.487 0.055 0.000 1.131 74 N HN 0.574 nan 8.380 nan 0.000 0.505 75 P HA -0.114 nan 4.420 nan 0.000 0.222 75 P C 1.187 178.501 177.300 0.023 0.000 1.142 75 P CA 1.002 64.085 63.100 -0.028 0.000 0.788 75 P CB 0.522 32.160 31.700 -0.103 0.000 0.767 76 I N -0.685 119.860 120.570 -0.041 0.000 3.059 76 I HA -0.080 4.090 4.170 0.001 0.000 0.270 76 I C 2.088 178.165 176.117 -0.067 0.000 1.238 76 I CA 0.807 62.082 61.300 -0.041 0.000 1.478 76 I CB 0.006 37.975 38.000 -0.052 0.000 1.097 76 I HN -0.089 nan 8.210 nan 0.000 0.455 77 V N -4.424 115.408 119.914 -0.136 0.000 3.497 77 V HA 0.301 4.422 4.120 0.001 0.000 0.272 77 V C 0.591 176.510 176.094 -0.293 0.000 1.474 77 V CA -0.193 61.955 62.300 -0.253 0.000 1.025 77 V CB -0.146 31.433 31.823 -0.407 0.000 0.820 77 V HN 0.128 nan 8.190 nan 0.000 0.437 78 H N 1.367 120.515 119.070 0.129 0.000 2.621 78 H HA 0.730 5.286 4.556 0.001 0.000 0.360 78 H C -0.958 174.486 175.328 0.193 0.000 1.163 78 H CA -0.586 55.567 56.048 0.175 0.000 1.194 78 H CB 2.089 32.011 29.762 0.266 0.000 1.649 78 H HN 0.306 nan 8.280 nan 0.000 0.532 79 K N 1.798 122.337 120.400 0.232 0.000 2.208 79 K HA 0.568 4.888 4.320 0.001 0.000 0.247 79 K C -0.176 176.401 176.600 -0.040 0.000 0.953 79 K CA -0.761 55.581 56.287 0.093 0.000 0.837 79 K CB 2.393 34.930 32.500 0.062 0.000 1.131 79 K HN 0.544 nan 8.250 nan 0.000 0.431 80 I N -1.995 118.486 120.570 -0.149 0.000 2.730 80 I HA 0.516 4.687 4.170 0.001 0.000 0.298 80 I C -1.142 174.900 176.117 -0.125 0.000 1.089 80 I CA -0.692 60.469 61.300 -0.232 0.000 1.041 80 I CB 2.363 40.053 38.000 -0.516 0.000 1.235 80 I HN 0.571 nan 8.210 nan 0.000 0.423 81 E N 5.463 125.610 120.200 -0.089 0.000 2.224 81 E HA 0.616 4.966 4.350 0.001 0.000 0.265 81 E C -1.763 174.815 176.600 -0.038 0.000 0.878 81 E CA -0.773 55.601 56.400 -0.044 0.000 0.759 81 E CB 2.516 32.209 29.700 -0.012 0.000 1.164 81 E HN 0.698 nan 8.360 nan 0.000 0.414 82 I N 4.067 124.620 120.570 -0.029 0.000 2.433 82 I HA 0.466 4.636 4.170 0.001 0.000 0.292 82 I C -0.319 175.800 176.117 0.004 0.000 1.001 82 I CA -0.709 60.583 61.300 -0.014 0.000 1.119 82 I CB 1.722 39.707 38.000 -0.025 0.000 1.289 82 I HN 0.357 nan 8.210 nan 0.000 0.438 83 R N 4.604 125.117 120.500 0.022 0.000 2.686 83 R HA 0.889 5.229 4.340 0.001 0.000 0.286 83 R C -1.181 175.149 176.300 0.050 0.000 0.969 83 R CA -0.773 55.349 56.100 0.036 0.000 0.898 83 R CB 2.425 32.755 30.300 0.051 0.000 1.183 83 R HN 0.696 nan 8.270 nan 0.000 0.456 84 A N 2.591 125.447 122.820 0.059 0.000 2.515 84 A HA 0.605 4.925 4.320 0.001 0.000 0.298 84 A C -1.507 176.155 177.584 0.130 0.000 1.059 84 A CA -0.944 51.151 52.037 0.096 0.000 0.698 84 A CB 1.550 20.591 19.000 0.068 0.000 1.289 84 A HN 0.873 nan 8.150 nan 0.000 0.404 85 N N 1.552 120.354 118.700 0.171 0.000 2.324 85 N HA 0.299 5.039 4.740 0.001 0.000 0.285 85 N C -0.995 174.586 175.510 0.118 0.000 1.076 85 N CA -0.732 52.402 53.050 0.140 0.000 0.864 85 N CB 1.905 40.438 38.487 0.076 0.000 1.632 85 N HN 0.769 nan 8.380 nan 0.000 0.478 86 R N 1.624 122.136 120.500 0.019 0.000 2.543 86 R HA 0.432 4.772 4.340 0.001 0.000 0.277 86 R C 0.220 176.421 176.300 -0.164 0.000 1.074 86 R CA -0.262 55.669 56.100 -0.282 0.000 1.076 86 R CB 0.445 30.523 30.300 -0.370 0.000 0.993 86 R HN 0.750 nan 8.270 nan 0.000 0.459 87 I N -1.607 118.846 120.570 -0.194 0.000 3.457 87 I HA 0.636 4.806 4.170 0.001 0.000 0.307 87 I C -0.850 175.206 176.117 -0.103 0.000 1.138 87 I CA -1.072 60.168 61.300 -0.101 0.000 0.974 87 I CB 1.935 39.905 38.000 -0.050 0.000 1.324 87 I HN 0.611 nan 8.210 nan 0.000 0.485 88 E N 0.000 120.163 120.200 -0.061 0.000 2.725 88 E HA 0.000 4.350 4.350 0.001 0.000 0.291 88 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 88 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440