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 3dll_1_O DATA FIRST_RESID 5 DATA SEQUENCE IQTGGKQYRV SEGDVIRVES LQGEAGDKVE LKALFVGGEQ TVFGEDAGKY DATA SEQUENCE TVQAEVVEHG RGKKIYIRKY KSGVQYRRRT GHRQNFTAIK ILGI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.126 176.117 0.015 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 38.008 38.000 0.014 0.000 1.214 6 Q N 1.113 120.922 119.800 0.016 0.000 2.244 6 Q HA 0.474 4.814 4.340 0.000 0.000 0.239 6 Q C -1.074 174.939 176.000 0.021 0.000 0.890 6 Q CA 0.330 56.143 55.803 0.018 0.000 0.964 6 Q CB 0.093 28.840 28.738 0.015 0.000 1.076 6 Q HN 0.767 nan 8.270 nan 0.000 0.447 7 T N -1.011 113.557 114.554 0.023 0.000 0.685 7 T HA -0.062 4.288 4.350 0.000 0.000 0.769 7 T C 0.162 174.877 174.700 0.026 0.000 1.000 7 T CA -0.446 61.670 62.100 0.027 0.000 4.036 7 T CB -0.539 68.345 68.868 0.028 0.000 2.298 7 T HN 0.655 nan 8.240 nan 0.000 0.401 8 G N 1.182 109.999 108.800 0.028 0.000 2.167 8 G HA2 0.059 4.019 3.960 0.000 0.000 0.233 8 G HA3 0.059 4.019 3.960 0.000 0.000 0.233 8 G C 1.057 175.973 174.900 0.027 0.000 0.493 8 G CA 0.906 46.022 45.100 0.026 0.000 1.034 8 G HN 1.448 nan 8.290 nan 0.000 0.410 9 G N 1.781 110.596 108.800 0.025 0.000 2.624 9 G HA2 0.468 4.428 3.960 0.000 0.000 0.216 9 G HA3 0.468 4.428 3.960 0.000 0.000 0.216 9 G C 0.850 175.775 174.900 0.041 0.000 1.274 9 G CA 1.611 46.728 45.100 0.029 0.000 0.856 9 G HN 1.260 nan 8.290 nan 0.000 0.555 10 K N -3.977 116.450 120.400 0.045 0.000 3.541 10 K HA 0.155 4.475 4.320 0.000 0.000 0.504 10 K C -0.574 176.074 176.600 0.080 0.000 0.653 10 K CA -0.399 55.935 56.287 0.077 0.000 0.693 10 K CB -0.227 32.337 32.500 0.106 0.000 1.868 10 K HN 0.121 nan 8.250 nan 0.000 0.778 11 Q N -0.588 119.306 119.800 0.158 0.000 0.539 11 Q HA -0.217 4.123 4.340 0.000 0.000 0.301 11 Q C -1.195 174.957 176.000 0.254 0.000 1.082 11 Q CA 1.594 57.521 55.803 0.207 0.000 0.356 11 Q CB -1.478 27.323 28.738 0.105 0.000 5.437 11 Q HN 0.675 nan 8.270 nan 0.000 0.331 12 Y N 1.029 121.402 120.300 0.122 0.000 2.462 12 Y HA 0.724 5.274 4.550 0.000 0.000 0.346 12 Y C 0.255 176.164 175.900 0.014 0.000 0.976 12 Y CA -0.381 57.762 58.100 0.072 0.000 1.044 12 Y CB 1.200 39.755 38.460 0.158 0.000 1.230 12 Y HN 0.639 nan 8.280 nan 0.000 0.455 13 R N 2.257 122.153 120.500 -1.007 0.000 3.780 13 R HA 0.559 4.899 4.340 0.000 0.000 0.170 13 R C -1.435 174.417 176.300 -0.747 0.000 0.814 13 R CA -0.545 55.103 56.100 -0.754 0.000 0.602 13 R CB 0.469 30.574 30.300 -0.325 0.000 1.379 13 R HN 0.385 nan 8.270 nan 0.000 0.356 14 V N 0.656 120.350 119.914 -0.366 0.000 3.590 14 V HA 0.130 4.250 4.120 0.000 0.000 0.389 14 V C -0.833 175.173 176.094 -0.147 0.000 1.545 14 V CA -0.168 61.995 62.300 -0.228 0.000 1.448 14 V CB 0.890 32.623 31.823 -0.150 0.000 1.105 14 V HN 0.765 nan 8.190 nan 0.000 0.537 15 S N 2.082 117.690 115.700 -0.152 0.000 3.667 15 S HA -0.118 4.352 4.470 0.000 0.000 0.640 15 S C -0.220 174.327 174.600 -0.089 0.000 0.574 15 S CA 0.611 58.748 58.200 -0.105 0.000 1.432 15 S CB -0.368 62.784 63.200 -0.080 0.000 0.904 15 S HN 0.832 nan 8.310 nan 0.000 0.972 16 E N 0.773 120.920 120.200 -0.087 0.000 3.132 16 E HA 0.436 4.786 4.350 0.000 0.000 0.241 16 E C 0.440 177.001 176.600 -0.065 0.000 1.196 16 E CA -0.129 56.227 56.400 -0.073 0.000 0.869 16 E CB 0.878 30.531 29.700 -0.078 0.000 1.387 16 E HN 0.699 nan 8.360 nan 0.000 0.393 17 G N 2.897 111.662 108.800 -0.058 0.000 2.815 17 G HA2 -0.069 3.891 3.960 0.000 0.000 0.304 17 G HA3 -0.069 3.891 3.960 0.000 0.000 0.304 17 G C -0.250 174.612 174.900 -0.064 0.000 0.392 17 G CA 0.420 45.487 45.100 -0.055 0.000 1.202 17 G HN 0.474 nan 8.290 nan 0.000 0.200 18 D N 0.500 120.863 120.400 -0.063 0.000 2.228 18 D HA 0.482 5.122 4.640 0.000 0.000 0.247 18 D C -0.031 176.219 176.300 -0.083 0.000 0.995 18 D CA -1.010 52.946 54.000 -0.073 0.000 0.903 18 D CB 1.571 42.335 40.800 -0.060 0.000 1.205 18 D HN 0.163 nan 8.370 nan 0.000 0.459 19 V N 1.161 120.998 119.914 -0.129 0.000 2.498 19 V HA 0.473 4.593 4.120 0.000 0.000 0.279 19 V C 0.359 176.405 176.094 -0.081 0.000 1.048 19 V CA -0.308 61.883 62.300 -0.182 0.000 0.967 19 V CB 0.240 31.813 31.823 -0.417 0.000 0.988 19 V HN 0.727 nan 8.190 nan 0.000 0.473 20 I N 3.168 123.743 120.570 0.008 0.000 3.279 20 I HA 0.691 4.861 4.170 0.000 0.000 0.315 20 I C -0.262 175.937 176.117 0.136 0.000 1.225 20 I CA -1.087 60.248 61.300 0.057 0.000 0.947 20 I CB 1.632 39.657 38.000 0.041 0.000 1.293 20 I HN 0.353 nan 8.210 nan 0.000 0.468 21 R N 1.755 122.320 120.500 0.108 0.000 2.802 21 R HA 0.191 4.531 4.340 0.000 0.000 0.264 21 R C -0.454 175.907 176.300 0.101 0.000 0.996 21 R CA -0.274 55.889 56.100 0.105 0.000 1.123 21 R CB -0.609 29.729 30.300 0.063 0.000 0.996 21 R HN 0.562 nan 8.270 nan 0.000 0.444 22 V N 2.047 121.989 119.914 0.047 0.000 2.814 22 V HA -0.078 4.042 4.120 0.000 0.000 0.307 22 V C 0.926 177.024 176.094 0.007 0.000 1.089 22 V CA 0.691 62.972 62.300 -0.031 0.000 1.212 22 V CB 0.068 31.817 31.823 -0.124 0.000 0.912 22 V HN 0.534 nan 8.190 nan 0.000 0.497 23 E N 2.735 122.954 120.200 0.031 0.000 3.037 23 E HA 0.208 4.558 4.350 0.000 0.000 0.220 23 E C 1.089 177.724 176.600 0.059 0.000 1.142 23 E CA 0.026 56.474 56.400 0.081 0.000 0.888 23 E CB 1.193 30.989 29.700 0.160 0.000 1.329 23 E HN 0.773 nan 8.360 nan 0.000 0.409 24 S N 2.126 117.828 115.700 0.003 0.000 2.565 24 S HA -0.245 4.225 4.470 0.000 0.000 0.310 24 S C 1.061 175.684 174.600 0.037 0.000 1.244 24 S CA 1.374 59.573 58.200 -0.001 0.000 1.170 24 S CB -0.269 62.931 63.200 -0.000 0.000 1.179 24 S HN 0.566 nan 8.310 nan 0.000 0.441 25 L N 2.525 123.780 121.223 0.053 0.000 2.451 25 L HA 0.171 4.511 4.340 0.000 0.000 0.272 25 L C 0.955 177.889 176.870 0.106 0.000 1.258 25 L CA -0.280 54.596 54.840 0.060 0.000 1.132 25 L CB -0.405 41.679 42.059 0.042 0.000 1.361 25 L HN 0.539 nan 8.230 nan 0.000 0.438 26 Q N 2.243 122.131 119.800 0.147 0.000 2.577 26 Q HA 0.360 4.700 4.340 0.000 0.000 0.183 26 Q C 0.400 176.449 176.000 0.082 0.000 1.167 26 Q CA 0.520 56.478 55.803 0.258 0.000 1.234 26 Q CB 0.501 29.401 28.738 0.271 0.000 1.569 26 Q HN 0.628 nan 8.270 nan 0.000 0.656 27 G N 1.255 110.071 108.800 0.026 0.000 3.436 27 G HA2 -0.164 3.796 3.960 0.000 0.000 0.685 27 G HA3 -0.164 3.796 3.960 0.000 0.000 0.685 27 G C -1.391 173.473 174.900 -0.060 0.000 1.039 27 G CA -0.151 44.941 45.100 -0.014 0.000 0.879 27 G HN 0.559 nan 8.290 nan 0.000 0.478 28 E N 1.162 121.322 120.200 -0.067 0.000 2.498 28 E HA 0.356 4.706 4.350 0.000 0.000 0.252 28 E C 1.305 177.877 176.600 -0.048 0.000 1.025 28 E CA 1.465 57.821 56.400 -0.073 0.000 0.938 28 E CB 0.612 30.282 29.700 -0.051 0.000 0.947 28 E HN 2.159 nan 8.360 nan 0.000 0.478 29 A N 2.825 125.615 122.820 -0.049 0.000 3.779 29 A HA -0.160 4.160 4.320 0.000 0.000 0.240 29 A C 1.285 178.855 177.584 -0.023 0.000 0.903 29 A CA 0.405 52.423 52.037 -0.032 0.000 1.633 29 A CB -2.334 16.651 19.000 -0.024 0.000 0.917 29 A HN 0.948 nan 8.150 nan 0.000 0.761 30 G N 0.873 109.661 108.800 -0.021 0.000 2.241 30 G HA2 0.303 4.263 3.960 0.000 0.000 0.235 30 G HA3 0.303 4.263 3.960 0.000 0.000 0.235 30 G C -0.334 174.562 174.900 -0.006 0.000 1.127 30 G CA 0.748 45.843 45.100 -0.008 0.000 0.867 30 G HN 0.584 nan 8.290 nan 0.000 0.473 31 D N 2.366 122.765 120.400 -0.001 0.000 2.373 31 D HA 0.220 4.860 4.640 0.000 0.000 0.227 31 D C 0.255 176.558 176.300 0.004 0.000 1.091 31 D CA -0.209 53.790 54.000 -0.002 0.000 0.840 31 D CB 1.478 42.276 40.800 -0.004 0.000 1.060 31 D HN 0.128 nan 8.370 nan 0.000 0.502 32 K N 1.084 121.487 120.400 0.006 0.000 2.110 32 K HA 0.483 4.803 4.320 0.000 0.000 0.263 32 K C -0.031 176.573 176.600 0.006 0.000 0.975 32 K CA -0.907 55.387 56.287 0.012 0.000 0.895 32 K CB 2.435 34.947 32.500 0.021 0.000 1.060 32 K HN 0.322 nan 8.250 nan 0.000 0.448 33 V N -0.571 119.349 119.914 0.010 0.000 2.577 33 V HA 0.520 4.640 4.120 0.000 0.000 0.303 33 V C -0.374 175.729 176.094 0.016 0.000 1.042 33 V CA -0.728 61.577 62.300 0.008 0.000 0.872 33 V CB 2.055 33.884 31.823 0.010 0.000 0.998 33 V HN 0.564 nan 8.190 nan 0.000 0.423 34 E N 2.635 122.844 120.200 0.015 0.000 2.259 34 E HA 0.507 4.857 4.350 0.000 0.000 0.257 34 E C 0.445 177.068 176.600 0.038 0.000 0.998 34 E CA -0.761 55.655 56.400 0.025 0.000 0.866 34 E CB 2.437 32.150 29.700 0.022 0.000 1.220 34 E HN 0.863 nan 8.360 nan 0.000 0.415 35 L N 0.893 122.149 121.223 0.054 0.000 1.902 35 L HA -0.119 4.221 4.340 0.000 0.000 0.244 35 L C -0.174 176.763 176.870 0.112 0.000 1.047 35 L CA 1.376 56.266 54.840 0.084 0.000 1.218 35 L CB 0.070 42.181 42.059 0.087 0.000 1.076 35 L HN 0.525 nan 8.230 nan 0.000 0.558 36 K N -2.074 118.426 120.400 0.167 0.000 1.354 36 K HA 0.031 4.352 4.320 0.000 0.000 0.884 36 K C -0.368 176.469 176.600 0.394 0.000 1.250 36 K CA 0.363 56.828 56.287 0.296 0.000 0.870 36 K CB -0.625 32.030 32.500 0.259 0.000 2.898 36 K HN 0.485 nan 8.250 nan 0.000 0.258 37 A N 2.360 125.324 122.820 0.240 0.000 2.195 37 A HA 0.316 4.636 4.320 0.000 0.000 0.210 37 A C 0.282 177.834 177.584 -0.055 0.000 1.165 37 A CA 0.536 52.628 52.037 0.092 0.000 0.806 37 A CB 0.470 19.499 19.000 0.047 0.000 0.847 37 A HN 0.381 nan 8.150 nan 0.000 0.482 38 L N -0.816 120.378 121.223 -0.049 0.000 2.789 38 L HA 0.538 4.878 4.340 0.000 0.000 0.254 38 L C -2.406 174.390 176.870 -0.124 0.000 0.952 38 L CA -0.519 54.115 54.840 -0.343 0.000 0.942 38 L CB 1.305 43.215 42.059 -0.248 0.000 1.502 38 L HN 0.604 nan 8.230 nan 0.000 0.425 39 F N 1.890 121.801 119.950 -0.064 0.000 2.735 39 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 39 F C -0.186 175.529 175.800 -0.142 0.000 1.093 39 F CA -0.654 57.346 58.000 0.000 0.000 0.989 39 F CB 0.237 39.289 39.000 0.087 0.000 1.246 39 F HN 0.241 nan 8.300 nan 0.000 0.463 40 V N 0.234 120.056 119.914 -0.154 0.000 3.219 40 V HA 0.543 4.663 4.120 0.000 0.000 0.377 40 V C 0.932 176.706 176.094 -0.533 0.000 1.275 40 V CA 0.150 62.210 62.300 -0.400 0.000 1.366 40 V CB -0.449 31.064 31.823 -0.515 0.000 1.282 40 V HN 1.479 nan 8.190 nan 0.000 0.487 41 G N 1.284 110.089 108.800 0.009 0.000 2.249 41 G HA2 0.331 4.291 3.960 0.000 0.000 0.281 41 G HA3 0.331 4.291 3.960 0.000 0.000 0.281 41 G C 1.129 176.031 174.900 0.003 0.000 0.862 41 G CA 0.497 45.679 45.100 0.138 0.000 1.237 41 G HN 2.112 nan 8.290 nan 0.000 0.340 42 G N 2.058 110.844 108.800 -0.024 0.000 2.333 42 G HA2 -0.177 3.783 3.960 0.000 0.000 0.296 42 G HA3 -0.177 3.783 3.960 0.000 0.000 0.296 42 G C 0.650 175.506 174.900 -0.073 0.000 1.059 42 G CA 0.759 45.854 45.100 -0.008 0.000 1.050 42 G HN 1.376 nan 8.290 nan 0.000 0.508 43 E N -2.069 118.020 120.200 -0.186 0.000 4.724 43 E HA -0.322 4.028 4.350 0.000 0.000 0.169 43 E C 0.924 177.449 176.600 -0.125 0.000 1.223 43 E CA 1.484 57.791 56.400 -0.156 0.000 2.386 43 E CB -1.305 28.351 29.700 -0.073 0.000 1.790 43 E HN 0.858 nan 8.360 nan 0.000 0.449 44 Q N 1.771 121.531 119.800 -0.067 0.000 3.555 44 Q HA -0.111 4.229 4.340 0.000 0.000 0.401 44 Q C -0.122 175.846 176.000 -0.054 0.000 1.052 44 Q CA 1.397 57.181 55.803 -0.032 0.000 1.214 44 Q CB -0.186 28.557 28.738 0.009 0.000 1.150 44 Q HN 0.398 nan 8.270 nan 0.000 0.509 45 T N -0.290 114.255 114.554 -0.014 0.000 2.776 45 T HA 0.402 4.752 4.350 0.000 0.000 0.292 45 T C 0.054 174.818 174.700 0.106 0.000 0.921 45 T CA -0.920 61.210 62.100 0.051 0.000 1.038 45 T CB 0.310 69.235 68.868 0.095 0.000 0.910 45 T HN 0.231 nan 8.240 nan 0.000 0.536 46 V N 4.768 124.653 119.914 -0.049 0.000 2.546 46 V HA 0.570 4.690 4.120 0.000 0.000 0.284 46 V C -0.317 175.768 176.094 -0.015 0.000 1.050 46 V CA -0.500 61.679 62.300 -0.201 0.000 0.981 46 V CB 0.348 31.581 31.823 -0.985 0.000 0.990 46 V HN 0.779 nan 8.190 nan 0.000 0.474 47 F N 1.032 120.848 119.950 -0.223 0.000 2.620 47 F HA 0.703 5.230 4.527 0.000 0.000 0.320 47 F C 0.952 176.695 175.800 -0.095 0.000 1.069 47 F CA -0.639 57.276 58.000 -0.141 0.000 0.953 47 F CB 1.380 40.328 39.000 -0.087 0.000 1.322 47 F HN 0.668 nan 8.300 nan 0.000 0.479 48 G N 0.777 109.613 108.800 0.060 0.000 2.863 48 G HA2 -0.077 3.883 3.960 0.000 0.000 0.225 48 G HA3 -0.077 3.883 3.960 0.000 0.000 0.225 48 G C 0.156 175.100 174.900 0.073 0.000 1.152 48 G CA -0.093 45.033 45.100 0.043 0.000 0.857 48 G HN 0.833 nan 8.290 nan 0.000 0.527 49 E N 0.054 120.291 120.200 0.060 0.000 2.113 49 E HA -0.294 4.056 4.350 0.000 0.000 0.203 49 E C 0.514 177.168 176.600 0.089 0.000 1.346 49 E CA 1.107 57.549 56.400 0.071 0.000 0.708 49 E CB -0.378 29.355 29.700 0.055 0.000 1.085 49 E HN 0.748 nan 8.360 nan 0.000 0.338 50 D N -2.096 118.374 120.400 0.117 0.000 2.017 50 D HA 0.176 4.816 4.640 0.000 0.000 0.336 50 D C 1.551 178.020 176.300 0.281 0.000 1.104 50 D CA 0.522 54.619 54.000 0.162 0.000 0.965 50 D CB -0.472 40.412 40.800 0.140 0.000 1.864 50 D HN 0.087 nan 8.370 nan 0.000 0.538 51 A N 0.723 123.639 122.820 0.159 0.000 1.940 51 A HA 0.111 4.431 4.320 0.000 0.000 0.219 51 A C 2.081 179.992 177.584 0.545 0.000 1.176 51 A CA 1.798 53.945 52.037 0.182 0.000 0.631 51 A CB -1.277 17.657 19.000 -0.111 0.000 0.814 51 A HN 0.332 nan 8.150 nan 0.000 0.446 52 G N -0.965 108.026 108.800 0.318 0.000 3.186 52 G HA2 0.098 4.058 3.960 0.000 0.000 0.214 52 G HA3 0.098 4.058 3.960 0.000 0.000 0.214 52 G C 0.974 176.009 174.900 0.224 0.000 1.222 52 G CA 0.242 45.495 45.100 0.256 0.000 0.921 52 G HN 0.569 nan 8.290 nan 0.000 0.504 53 K N -0.586 120.010 120.400 0.326 0.000 2.358 53 K HA 0.217 4.537 4.320 0.000 0.000 0.197 53 K C -0.658 175.779 176.600 -0.271 0.000 1.025 53 K CA 0.060 56.339 56.287 -0.013 0.000 1.104 53 K CB 0.553 32.978 32.500 -0.125 0.000 0.855 53 K HN 0.398 nan 8.250 nan 0.000 0.531 54 Y N -0.590 119.793 120.300 0.138 0.000 2.638 54 Y HA 0.356 4.906 4.550 0.000 0.000 0.339 54 Y C 0.110 176.025 175.900 0.024 0.000 1.084 54 Y CA -1.737 56.403 58.100 0.066 0.000 1.068 54 Y CB 1.627 40.109 38.460 0.038 0.000 1.294 54 Y HN -0.178 nan 8.280 nan 0.000 0.480 55 T N -1.093 113.545 114.554 0.140 0.000 2.971 55 T HA 0.658 5.008 4.350 0.000 0.000 0.304 55 T C -0.753 173.947 174.700 -0.001 0.000 1.038 55 T CA -0.781 61.353 62.100 0.058 0.000 1.007 55 T CB 0.457 69.352 68.868 0.046 0.000 1.055 55 T HN 0.813 nan 8.240 nan 0.000 0.451 56 V N 1.808 121.700 119.914 -0.036 0.000 3.441 56 V HA 0.803 4.923 4.120 0.000 0.000 0.300 56 V C -0.140 175.937 176.094 -0.028 0.000 1.062 56 V CA -0.536 61.728 62.300 -0.059 0.000 1.064 56 V CB 0.441 32.217 31.823 -0.080 0.000 1.197 56 V HN 1.150 nan 8.190 nan 0.000 0.451 57 Q N -0.430 119.350 119.800 -0.033 0.000 2.737 57 Q HA 0.869 5.209 4.340 0.000 0.000 0.307 57 Q C -1.051 174.933 176.000 -0.026 0.000 0.905 57 Q CA -0.321 55.470 55.803 -0.020 0.000 0.753 57 Q CB 2.257 30.986 28.738 -0.015 0.000 1.463 57 Q HN 1.525 nan 8.270 nan 0.000 0.455 58 A N 0.235 123.043 122.820 -0.020 0.000 2.519 58 A HA 0.375 4.696 4.320 0.000 0.000 0.298 58 A C -1.914 175.659 177.584 -0.018 0.000 0.963 58 A CA -0.842 51.181 52.037 -0.024 0.000 0.624 58 A CB 0.808 19.792 19.000 -0.028 0.000 1.356 58 A HN 0.517 nan 8.150 nan 0.000 0.441 59 E N 0.297 120.484 120.200 -0.023 0.000 2.204 59 E HA 0.452 4.802 4.350 0.000 0.000 0.276 59 E C -0.624 175.957 176.600 -0.030 0.000 0.974 59 E CA -0.911 55.474 56.400 -0.024 0.000 0.815 59 E CB 2.138 31.821 29.700 -0.027 0.000 1.119 59 E HN 0.399 nan 8.360 nan 0.000 0.393 60 V N 4.478 124.369 119.914 -0.038 0.000 2.356 60 V HA -0.087 4.033 4.120 0.000 0.000 0.244 60 V C 1.448 177.478 176.094 -0.107 0.000 1.120 60 V CA 0.336 62.593 62.300 -0.071 0.000 1.181 60 V CB -0.214 31.555 31.823 -0.089 0.000 1.244 60 V HN 0.628 nan 8.190 nan 0.000 0.487 61 V N 3.497 123.367 119.914 -0.074 0.000 2.214 61 V HA -0.159 3.961 4.120 0.000 0.000 0.247 61 V C 1.036 177.077 176.094 -0.089 0.000 1.051 61 V CA 2.193 64.456 62.300 -0.062 0.000 1.003 61 V CB -0.143 31.660 31.823 -0.033 0.000 0.635 61 V HN 0.955 nan 8.190 nan 0.000 0.447 62 E N -3.152 116.994 120.200 -0.090 0.000 2.449 62 E HA 0.372 4.722 4.350 0.000 0.000 0.278 62 E C -1.392 175.167 176.600 -0.068 0.000 1.059 62 E CA -0.776 55.566 56.400 -0.097 0.000 0.854 62 E CB 1.520 31.237 29.700 0.028 0.000 1.465 62 E HN 0.408 nan 8.360 nan 0.000 0.462 63 H N -1.244 117.874 119.070 0.081 0.000 2.855 63 H HA 0.853 5.409 4.556 0.000 0.000 0.363 63 H C -0.113 175.088 175.328 -0.213 0.000 1.185 63 H CA -0.096 55.944 56.048 -0.014 0.000 1.174 63 H CB 1.780 31.494 29.762 -0.081 0.000 1.857 63 H HN 0.723 nan 8.280 nan 0.000 0.565 64 G N -0.019 108.371 108.800 -0.683 0.000 2.322 64 G HA2 0.331 4.291 3.960 0.000 0.000 0.295 64 G HA3 0.331 4.291 3.960 0.000 0.000 0.295 64 G C -1.597 172.562 174.900 -1.236 0.000 1.369 64 G CA -1.069 43.494 45.100 -0.895 0.000 0.821 64 G HN 0.407 nan 8.290 nan 0.000 0.536 65 R N 0.034 120.214 120.500 -0.533 0.000 2.310 65 R HA 0.569 4.909 4.340 0.000 0.000 0.324 65 R C 0.766 177.088 176.300 0.037 0.000 0.955 65 R CA -0.171 55.764 56.100 -0.276 0.000 0.830 65 R CB 1.749 31.940 30.300 -0.182 0.000 1.154 65 R HN 0.823 nan 8.270 nan 0.000 0.458 66 G N 2.044 110.956 108.800 0.187 0.000 2.630 66 G HA2 -0.069 3.891 3.960 0.000 0.000 0.236 66 G HA3 -0.069 3.891 3.960 0.000 0.000 0.236 66 G C -0.304 174.665 174.900 0.115 0.000 1.248 66 G CA -0.418 44.836 45.100 0.256 0.000 0.844 66 G HN 0.525 nan 8.290 nan 0.000 0.588 67 K N 0.170 120.631 120.400 0.102 0.000 2.489 67 K HA 0.071 4.391 4.320 0.000 0.000 0.278 67 K C 0.725 177.353 176.600 0.046 0.000 1.000 67 K CA -0.259 56.066 56.287 0.064 0.000 1.012 67 K CB 0.422 32.960 32.500 0.063 0.000 0.903 67 K HN 0.357 nan 8.250 nan 0.000 0.485 68 K N 4.238 124.645 120.400 0.012 0.000 2.550 68 K HA -0.028 4.292 4.320 0.000 0.000 0.280 68 K C -0.566 176.029 176.600 -0.007 0.000 0.987 68 K CA 0.525 56.784 56.287 -0.046 0.000 1.048 68 K CB 0.206 32.651 32.500 -0.092 0.000 0.879 68 K HN 0.457 nan 8.250 nan 0.000 0.491 69 I N 4.347 124.892 120.570 -0.042 0.000 2.846 69 I HA 0.311 4.481 4.170 0.000 0.000 0.307 69 I C -0.532 175.531 176.117 -0.089 0.000 1.053 69 I CA -0.828 60.497 61.300 0.041 0.000 1.050 69 I CB 1.300 39.350 38.000 0.084 0.000 1.239 69 I HN 0.553 nan 8.210 nan 0.000 0.439 70 Y N 3.134 123.465 120.300 0.052 0.000 2.509 70 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 70 Y C 0.118 176.040 175.900 0.037 0.000 1.038 70 Y CA -0.595 57.532 58.100 0.046 0.000 1.089 70 Y CB 2.034 40.511 38.460 0.027 0.000 1.241 70 Y HN 0.270 nan 8.280 nan 0.000 0.468 71 I N 3.919 124.582 120.570 0.155 0.000 2.354 71 I HA 0.447 4.617 4.170 0.000 0.000 0.292 71 I C -0.575 175.605 176.117 0.106 0.000 0.989 71 I CA -0.566 60.791 61.300 0.095 0.000 1.188 71 I CB 0.833 38.862 38.000 0.049 0.000 1.342 71 I HN 0.497 nan 8.210 nan 0.000 0.457 72 R N 6.155 126.709 120.500 0.090 0.000 2.670 72 R HA 0.673 5.013 4.340 0.000 0.000 0.289 72 R C -1.166 175.190 176.300 0.094 0.000 0.965 72 R CA -1.074 55.075 56.100 0.082 0.000 0.899 72 R CB 2.619 32.959 30.300 0.066 0.000 1.173 72 R HN 0.477 nan 8.270 nan 0.000 0.456 73 K N 1.723 122.189 120.400 0.110 0.000 2.469 73 K HA 0.413 4.733 4.320 0.000 0.000 0.254 73 K C -1.757 175.005 176.600 0.269 0.000 0.939 73 K CA -0.871 55.522 56.287 0.177 0.000 0.812 73 K CB 2.416 35.027 32.500 0.185 0.000 1.301 73 K HN 0.429 nan 8.250 nan 0.000 0.433 74 Y N 0.981 121.382 120.300 0.168 0.000 2.534 74 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 74 Y C -1.721 174.311 175.900 0.219 0.000 1.031 74 Y CA -0.791 57.417 58.100 0.179 0.000 1.022 74 Y CB 1.838 40.350 38.460 0.087 0.000 1.292 74 Y HN 0.398 nan 8.280 nan 0.000 0.459 75 K N 2.922 122.970 120.400 -0.586 0.000 2.498 75 K HA 0.374 4.694 4.320 0.000 0.000 0.254 75 K C -1.148 175.024 176.600 -0.714 0.000 0.933 75 K CA -0.903 55.045 56.287 -0.565 0.000 0.806 75 K CB 2.134 34.469 32.500 -0.275 0.000 1.301 75 K HN 0.773 nan 8.250 nan 0.000 0.432 76 S N 0.390 115.800 115.700 -0.484 0.000 2.509 76 S HA 0.142 4.612 4.470 0.000 0.000 0.287 76 S C 1.226 175.763 174.600 -0.106 0.000 1.248 76 S CA 0.483 58.536 58.200 -0.245 0.000 1.089 76 S CB 0.326 63.447 63.200 -0.131 0.000 0.900 76 S HN 0.923 nan 8.310 nan 0.000 0.496 77 G N 2.068 110.850 108.800 -0.029 0.000 2.279 77 G HA2 -0.330 3.631 3.960 0.000 0.000 0.269 77 G HA3 -0.330 3.631 3.960 0.000 0.000 0.269 77 G C 0.551 175.452 174.900 0.002 0.000 0.992 77 G CA 0.606 45.711 45.100 0.008 0.000 0.656 77 G HN 1.708 nan 8.290 nan 0.000 0.551 78 V N 0.584 120.486 119.914 -0.020 0.000 3.140 78 V HA 0.399 4.519 4.120 0.000 0.000 0.379 78 V C 0.995 177.117 176.094 0.048 0.000 1.296 78 V CA 0.660 62.958 62.300 -0.003 0.000 1.351 78 V CB -0.604 31.195 31.823 -0.040 0.000 1.311 78 V HN 0.560 nan 8.190 nan 0.000 0.508 79 Q N 0.516 120.351 119.800 0.058 0.000 0.649 79 Q HA -0.287 4.053 4.340 0.000 0.000 0.360 79 Q C -0.014 176.086 176.000 0.166 0.000 1.072 79 Q CA 1.753 57.610 55.803 0.090 0.000 0.348 79 Q CB -0.902 27.882 28.738 0.075 0.000 5.452 79 Q HN 1.152 nan 8.270 nan 0.000 0.368 80 Y N -1.466 118.838 120.300 0.007 0.000 2.948 80 Y HA -0.104 4.446 4.550 0.000 0.000 0.055 80 Y C -0.760 175.173 175.900 0.055 0.000 2.396 80 Y CA 0.636 58.736 58.100 -0.000 0.000 1.142 80 Y CB -0.465 37.957 38.460 -0.063 0.000 1.852 80 Y HN 0.520 nan 8.280 nan 0.000 0.283 81 R N 4.165 124.474 120.500 -0.317 0.000 2.533 81 R HA 0.726 5.067 4.340 0.000 0.000 0.288 81 R C -1.002 175.164 176.300 -0.224 0.000 1.039 81 R CA -1.201 54.825 56.100 -0.123 0.000 0.909 81 R CB 1.903 32.221 30.300 0.030 0.000 1.195 81 R HN 0.166 nan 8.270 nan 0.000 0.438 82 R N 1.733 122.140 120.500 -0.154 0.000 2.803 82 R HA 0.528 4.868 4.340 0.000 0.000 0.276 82 R C -0.730 175.561 176.300 -0.015 0.000 0.978 82 R CA -1.247 54.788 56.100 -0.108 0.000 0.939 82 R CB 2.051 32.295 30.300 -0.093 0.000 1.179 82 R HN 0.467 nan 8.270 nan 0.000 0.472 83 R N 0.234 120.740 120.500 0.009 0.000 2.539 83 R HA 0.324 4.664 4.340 0.000 0.000 0.295 83 R C -1.680 174.671 176.300 0.085 0.000 1.138 83 R CA -0.182 55.955 56.100 0.062 0.000 0.936 83 R CB 0.958 31.289 30.300 0.053 0.000 1.182 83 R HN 0.775 nan 8.270 nan 0.000 0.459 84 T N 0.866 115.483 114.554 0.105 0.000 2.881 84 T HA 0.611 4.961 4.350 0.000 0.000 0.291 84 T C 0.274 175.009 174.700 0.058 0.000 0.990 84 T CA -0.817 61.328 62.100 0.077 0.000 0.976 84 T CB 1.892 70.791 68.868 0.051 0.000 0.970 84 T HN 0.559 nan 8.240 nan 0.000 0.438 85 G N 1.215 109.995 108.800 -0.033 0.000 2.467 85 G HA2 0.521 4.481 3.960 0.000 0.000 0.257 85 G HA3 0.521 4.481 3.960 0.000 0.000 0.257 85 G C -0.877 173.951 174.900 -0.119 0.000 1.227 85 G CA -0.396 44.523 45.100 -0.300 0.000 0.835 85 G HN 1.081 nan 8.290 nan 0.000 0.556 86 H N 0.235 119.156 119.070 -0.248 0.000 3.026 86 H HA 0.587 5.143 4.556 0.000 0.000 0.352 86 H C -0.569 174.688 175.328 -0.118 0.000 1.090 86 H CA -0.908 55.058 56.048 -0.137 0.000 1.268 86 H CB 1.264 30.980 29.762 -0.076 0.000 1.816 86 H HN 0.508 nan 8.280 nan 0.000 0.518 87 R N 3.870 123.984 120.500 -0.644 0.000 2.621 87 R HA 0.293 4.633 4.340 0.000 0.000 0.292 87 R C -1.225 174.729 176.300 -0.576 0.000 0.969 87 R CA -1.043 54.819 56.100 -0.396 0.000 0.887 87 R CB 2.582 32.737 30.300 -0.242 0.000 1.180 87 R HN 0.574 nan 8.270 nan 0.000 0.450 88 Q N 2.919 122.599 119.800 -0.199 0.000 2.330 88 Q HA 0.255 4.595 4.340 0.000 0.000 0.269 88 Q C -0.718 175.260 176.000 -0.036 0.000 1.022 88 Q CA -0.728 55.029 55.803 -0.076 0.000 0.796 88 Q CB 1.573 30.427 28.738 0.194 0.000 1.271 88 Q HN 0.572 nan 8.270 nan 0.000 0.450 89 N N 2.485 121.107 118.700 -0.130 0.000 2.260 89 N HA 0.237 4.977 4.740 0.000 0.000 0.230 89 N C -0.244 175.204 175.510 -0.104 0.000 1.323 89 N CA 0.692 53.582 53.050 -0.266 0.000 0.897 89 N CB 0.266 38.600 38.487 -0.255 0.000 1.146 89 N HN 0.461 nan 8.380 nan 0.000 0.460 90 F N -3.503 116.445 119.950 -0.002 0.000 2.858 90 F HA 0.415 4.942 4.527 -0.000 0.000 0.319 90 F C -1.259 174.610 175.800 0.116 0.000 1.166 90 F CA -1.089 56.931 58.000 0.033 0.000 0.899 90 F CB 0.898 39.921 39.000 0.037 0.000 1.332 90 F HN 0.133 nan 8.300 nan 0.000 0.461 91 T N 1.771 116.666 114.554 0.569 0.000 3.077 91 T HA 0.705 5.055 4.350 0.000 0.000 0.359 91 T C -0.389 174.491 174.700 0.300 0.000 1.108 91 T CA -0.237 62.182 62.100 0.532 0.000 1.170 91 T CB 0.624 69.734 68.868 0.403 0.000 1.045 91 T HN 0.960 nan 8.240 nan 0.000 0.505 92 A N 3.991 126.970 122.820 0.265 0.000 2.522 92 A HA 0.557 4.877 4.320 0.000 0.000 0.256 92 A C 0.486 178.083 177.584 0.022 0.000 1.086 92 A CA -0.265 51.804 52.037 0.053 0.000 0.763 92 A CB -0.581 18.425 19.000 0.010 0.000 1.024 92 A HN 0.943 nan 8.150 nan 0.000 0.502 93 I N 0.277 120.846 120.570 -0.001 0.000 2.389 93 I HA 0.471 4.641 4.170 0.000 0.000 0.288 93 I C -0.037 176.064 176.117 -0.028 0.000 0.999 93 I CA -0.863 60.431 61.300 -0.010 0.000 1.129 93 I CB 1.691 39.692 38.000 0.002 0.000 1.288 93 I HN 0.580 nan 8.210 nan 0.000 0.444 94 K N 7.715 128.096 120.400 -0.032 0.000 2.278 94 K HA 0.235 4.555 4.320 0.000 0.000 0.289 94 K C -0.131 176.444 176.600 -0.041 0.000 1.080 94 K CA -0.654 55.610 56.287 -0.038 0.000 0.934 94 K CB 0.320 32.799 32.500 -0.035 0.000 1.093 94 K HN 0.588 nan 8.250 nan 0.000 0.459 95 I N 4.446 124.986 120.570 -0.050 0.000 2.845 95 I HA -0.084 4.086 4.170 0.000 0.000 0.296 95 I C 0.056 176.136 176.117 -0.061 0.000 1.216 95 I CA 0.304 61.568 61.300 -0.059 0.000 1.438 95 I CB -0.220 37.733 38.000 -0.077 0.000 1.342 95 I HN 0.549 nan 8.210 nan 0.000 0.577 96 L N 5.919 127.106 121.223 -0.061 0.000 3.535 96 L HA 0.546 4.886 4.340 0.000 0.000 0.231 96 L C -0.461 176.376 176.870 -0.055 0.000 0.986 96 L CA 0.234 55.040 54.840 -0.058 0.000 1.318 96 L CB 0.669 42.703 42.059 -0.042 0.000 1.793 96 L HN 0.759 nan 8.230 nan 0.000 0.685 97 G N 2.904 111.660 108.800 -0.074 0.000 3.251 97 G HA2 0.690 4.650 3.960 0.000 0.000 0.248 97 G HA3 0.690 4.650 3.960 0.000 0.000 0.248 97 G C -0.252 174.607 174.900 -0.070 0.000 1.320 97 G CA -0.815 44.242 45.100 -0.071 0.000 0.982 97 G HN 0.472 nan 8.290 nan 0.000 0.575 98 I N 0.000 120.531 120.570 -0.065 0.000 2.984 98 I HA 0.000 4.170 4.170 0.000 0.000 0.288 98 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 98 I CB 0.000 38.029 38.000 0.048 0.000 1.214 98 I HN 0.000 nan 8.210 nan 0.000 0.494