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 2obk_1_C DATA FIRST_RESID 3 DATA SEQUENCE ERKPEVIITY CTQCQWLLRA AWLAQELLST FSDDLGKVSL EPATGGAFRI DATA SEQUENCE TCDGVQIWER KADGGFPEAK VLKQRVRDQI DP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.004 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 4 R N 1.864 122.361 120.500 -0.004 0.000 2.496 4 R HA -0.131 4.209 4.340 0.000 0.000 0.326 4 R C -0.685 175.610 176.300 -0.008 0.000 1.032 4 R CA 0.673 56.769 56.100 -0.006 0.000 0.827 4 R CB -1.056 29.241 30.300 -0.006 0.000 2.368 4 R HN 0.531 nan 8.270 nan 0.000 0.490 5 K N 3.170 123.565 120.400 -0.007 0.000 2.237 5 K HA 0.271 4.591 4.320 0.000 0.000 0.270 5 K C -1.609 174.981 176.600 -0.017 0.000 1.015 5 K CA -1.413 54.867 56.287 -0.011 0.000 0.949 5 K CB 0.601 33.098 32.500 -0.005 0.000 0.976 5 K HN 0.194 nan 8.250 nan 0.000 0.472 6 P HA -0.016 nan 4.420 nan 0.000 0.268 6 P C -1.151 176.129 177.300 -0.032 0.000 1.204 6 P CA 0.311 63.389 63.100 -0.037 0.000 0.768 6 P CB 0.651 32.316 31.700 -0.059 0.000 0.842 7 E N 1.085 121.269 120.200 -0.027 0.000 2.212 7 E HA 0.474 4.824 4.350 0.000 0.000 0.268 7 E C -0.698 175.887 176.600 -0.024 0.000 0.902 7 E CA -1.226 55.162 56.400 -0.020 0.000 0.779 7 E CB 1.982 31.676 29.700 -0.011 0.000 1.172 7 E HN 0.155 nan 8.360 nan 0.000 0.409 8 V N 3.529 123.430 119.914 -0.021 0.000 2.513 8 V HA 0.459 4.579 4.120 0.000 0.000 0.299 8 V C -0.146 175.940 176.094 -0.014 0.000 1.035 8 V CA -0.663 61.623 62.300 -0.023 0.000 0.889 8 V CB 1.286 33.091 31.823 -0.030 0.000 0.988 8 V HN 0.572 nan 8.190 nan 0.000 0.440 9 I N 5.029 125.591 120.570 -0.014 0.000 2.465 9 I HA 0.515 4.685 4.170 0.000 0.000 0.291 9 I C -0.830 175.272 176.117 -0.025 0.000 1.014 9 I CA -0.421 60.874 61.300 -0.007 0.000 1.093 9 I CB 2.115 40.114 38.000 -0.002 0.000 1.267 9 I HN 0.430 nan 8.210 nan 0.000 0.431 10 I N 5.279 125.839 120.570 -0.016 0.000 2.464 10 I HA 0.215 4.385 4.170 0.000 0.000 0.277 10 I C -0.231 175.897 176.117 0.019 0.000 1.040 10 I CA -0.267 60.988 61.300 -0.076 0.000 1.153 10 I CB 1.431 39.386 38.000 -0.074 0.000 1.274 10 I HN 0.510 nan 8.210 nan 0.000 0.469 11 T N 5.674 120.201 114.554 -0.044 0.000 2.832 11 T HA 0.414 4.764 4.350 0.000 0.000 0.296 11 T C -0.627 174.128 174.700 0.090 0.000 0.968 11 T CA -0.038 62.075 62.100 0.021 0.000 1.107 11 T CB 0.306 69.168 68.868 -0.010 0.000 0.916 11 T HN 0.469 nan 8.240 nan 0.000 0.517 12 Y N -0.411 119.966 120.300 0.127 0.000 2.562 12 Y HA 0.614 5.164 4.550 0.000 0.000 0.345 12 Y C -0.212 175.874 175.900 0.309 0.000 1.045 12 Y CA -1.866 56.471 58.100 0.395 0.000 1.028 12 Y CB 0.373 39.150 38.460 0.528 0.000 1.297 12 Y HN 0.693 nan 8.280 nan 0.000 0.463 13 C N 4.304 123.789 119.300 0.308 0.000 2.627 13 C HA 0.295 4.755 4.460 0.000 0.000 0.404 13 C C 1.757 176.689 174.990 -0.096 0.000 1.340 13 C CA 0.823 59.790 59.018 -0.085 0.000 1.758 13 C CB -0.745 26.800 27.740 -0.325 0.000 2.501 13 C HN 1.125 nan 8.230 nan 0.000 0.588 14 T N 3.006 117.464 114.554 -0.159 0.000 2.639 14 T HA -0.187 4.163 4.350 0.000 0.000 0.261 14 T C 1.668 176.344 174.700 -0.041 0.000 1.053 14 T CA 1.693 63.791 62.100 -0.005 0.000 1.158 14 T CB -0.463 68.384 68.868 -0.035 0.000 0.863 14 T HN 0.861 nan 8.240 nan 0.000 0.413 15 Q N 0.776 120.515 119.800 -0.102 0.000 2.515 15 Q HA -0.037 4.303 4.340 0.000 0.000 0.215 15 Q C 2.232 178.122 176.000 -0.183 0.000 0.983 15 Q CA 0.975 56.715 55.803 -0.106 0.000 0.905 15 Q CB -1.736 26.947 28.738 -0.092 0.000 0.961 15 Q HN 0.658 nan 8.270 nan 0.000 0.503 16 C N 0.415 119.494 119.300 -0.369 0.000 2.539 16 C HA 0.076 4.536 4.460 0.000 0.000 0.268 16 C C 0.503 175.241 174.990 -0.419 0.000 1.395 16 C CA -0.240 58.392 59.018 -0.642 0.000 1.757 16 C CB -0.477 26.242 27.740 -1.701 0.000 1.851 16 C HN 0.500 nan 8.230 nan 0.000 0.545 17 Q N -1.287 118.418 119.800 -0.158 0.000 2.451 17 Q HA -0.161 4.179 4.340 0.000 0.000 0.292 17 Q C -0.427 175.768 176.000 0.324 0.000 1.390 17 Q CA 0.666 56.516 55.803 0.077 0.000 0.753 17 Q CB -1.907 26.877 28.738 0.077 0.000 1.128 17 Q HN 0.848 nan 8.270 nan 0.000 0.402 18 W N -0.384 121.004 121.300 0.147 0.000 3.123 18 W HA 0.260 4.921 4.660 0.000 0.000 0.383 18 W C 1.472 177.967 176.519 -0.040 0.000 1.102 18 W CA -0.566 56.838 57.345 0.098 0.000 1.865 18 W CB -0.468 29.140 29.460 0.247 0.000 1.111 18 W HN 0.358 nan 8.180 nan 0.000 0.621 19 L N 1.050 122.315 121.223 0.070 0.000 1.989 19 L HA -0.156 4.184 4.340 0.000 0.000 0.211 19 L C 2.063 178.837 176.870 -0.160 0.000 1.071 19 L CA 2.074 56.708 54.840 -0.343 0.000 0.749 19 L CB -1.019 40.987 42.059 -0.088 0.000 0.890 19 L HN -0.053 nan 8.230 nan 0.000 0.431 20 L N 0.086 121.295 121.223 -0.024 0.000 1.978 20 L HA -0.292 4.048 4.340 0.000 0.000 0.218 20 L C 2.933 179.831 176.870 0.046 0.000 1.075 20 L CA 2.307 57.148 54.840 0.002 0.000 0.767 20 L CB -0.817 41.235 42.059 -0.012 0.000 0.890 20 L HN 0.456 nan 8.230 nan 0.000 0.434 21 R N 0.328 120.834 120.500 0.009 0.000 2.189 21 R HA -0.067 4.273 4.340 0.000 0.000 0.223 21 R C 1.957 178.389 176.300 0.218 0.000 1.092 21 R CA 1.215 57.362 56.100 0.078 0.000 0.989 21 R CB -0.390 29.751 30.300 -0.264 0.000 0.876 21 R HN 0.324 nan 8.270 nan 0.000 0.457 22 A N 1.328 124.230 122.820 0.136 0.000 1.935 22 A HA 0.239 4.559 4.320 0.000 0.000 0.214 22 A C 2.391 179.984 177.584 0.016 0.000 1.178 22 A CA 0.916 53.037 52.037 0.140 0.000 0.640 22 A CB -0.318 18.640 19.000 -0.070 0.000 0.825 22 A HN 0.467 nan 8.150 nan 0.000 0.447 23 A N -1.151 121.660 122.820 -0.015 0.000 1.929 23 A HA -0.057 4.263 4.320 0.000 0.000 0.216 23 A C 1.934 179.549 177.584 0.052 0.000 1.176 23 A CA 1.457 53.492 52.037 -0.004 0.000 0.628 23 A CB -0.863 18.134 19.000 -0.006 0.000 0.816 23 A HN 0.862 nan 8.150 nan 0.000 0.444 24 W N 0.975 122.241 121.300 -0.057 0.000 2.333 24 W HA -0.201 4.459 4.660 0.000 0.000 0.316 24 W C 1.636 178.134 176.519 -0.035 0.000 1.215 24 W CA 1.992 59.306 57.345 -0.051 0.000 1.278 24 W CB -0.741 28.676 29.460 -0.071 0.000 1.154 24 W HN 0.225 nan 8.180 nan 0.000 0.486 25 L N 0.964 121.898 121.223 -0.482 0.000 2.079 25 L HA -0.231 4.109 4.340 0.000 0.000 0.210 25 L C 2.798 179.451 176.870 -0.362 0.000 1.081 25 L CA 1.661 56.096 54.840 -0.675 0.000 0.752 25 L CB -1.450 40.407 42.059 -0.337 0.000 0.896 25 L HN 0.182 nan 8.230 nan 0.000 0.433 26 A N -0.380 122.329 122.820 -0.185 0.000 1.883 26 A HA -0.279 4.041 4.320 0.000 0.000 0.217 26 A C 2.235 179.752 177.584 -0.112 0.000 1.186 26 A CA 1.832 53.804 52.037 -0.108 0.000 0.624 26 A CB -0.514 18.454 19.000 -0.053 0.000 0.822 26 A HN 0.512 nan 8.150 nan 0.000 0.444 27 Q N -0.834 118.891 119.800 -0.126 0.000 2.079 27 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 27 Q C 1.989 177.902 176.000 -0.145 0.000 0.974 27 Q CA 1.219 56.963 55.803 -0.097 0.000 0.840 27 Q CB -0.198 28.511 28.738 -0.048 0.000 0.898 27 Q HN 0.611 nan 8.270 nan 0.000 0.430 28 E N 0.834 120.866 120.200 -0.279 0.000 2.097 28 E HA -0.184 4.166 4.350 0.000 0.000 0.196 28 E C 2.084 178.573 176.600 -0.185 0.000 1.000 28 E CA 1.003 57.227 56.400 -0.294 0.000 0.804 28 E CB -0.130 29.248 29.700 -0.538 0.000 0.740 28 E HN 0.404 nan 8.360 nan 0.000 0.454 29 L N 0.153 121.304 121.223 -0.119 0.000 2.072 29 L HA -0.127 4.213 4.340 0.000 0.000 0.205 29 L C 2.576 179.488 176.870 0.071 0.000 1.079 29 L CA 0.702 55.578 54.840 0.060 0.000 0.752 29 L CB -0.351 41.759 42.059 0.085 0.000 0.906 29 L HN 0.089 nan 8.230 nan 0.000 0.436 30 L N -0.458 120.767 121.223 0.004 0.000 2.291 30 L HA -0.110 4.230 4.340 0.000 0.000 0.214 30 L C 2.630 179.479 176.870 -0.034 0.000 1.120 30 L CA 1.093 55.938 54.840 0.009 0.000 0.799 30 L CB -0.379 41.679 42.059 -0.001 0.000 0.925 30 L HN 0.351 nan 8.230 nan 0.000 0.446 31 S N -2.526 113.127 115.700 -0.080 0.000 2.558 31 S HA -0.028 4.442 4.470 0.000 0.000 0.217 31 S C 1.550 176.051 174.600 -0.166 0.000 0.975 31 S CA 0.797 58.939 58.200 -0.096 0.000 0.912 31 S CB 0.007 63.155 63.200 -0.086 0.000 0.776 31 S HN 0.306 nan 8.310 nan 0.000 0.526 32 T N 0.324 114.712 114.554 -0.277 0.000 2.999 32 T HA 0.374 4.724 4.350 0.000 0.000 0.247 32 T C -0.081 174.199 174.700 -0.700 0.000 1.012 32 T CA 0.107 61.873 62.100 -0.556 0.000 1.048 32 T CB -0.083 68.267 68.868 -0.864 0.000 1.020 32 T HN 0.434 nan 8.240 nan 0.000 0.478 33 F N 2.176 122.104 119.950 -0.036 0.000 2.881 33 F HA 0.345 4.872 4.527 0.000 0.000 0.343 33 F C 1.875 177.660 175.800 -0.025 0.000 1.233 33 F CA -1.068 56.914 58.000 -0.029 0.000 1.262 33 F CB -0.415 38.566 39.000 -0.031 0.000 0.980 33 F HN 0.035 nan 8.300 nan 0.000 0.506 34 S N 0.056 115.795 115.700 0.065 0.000 2.401 34 S HA -0.297 4.173 4.470 0.000 0.000 0.236 34 S C 1.004 175.637 174.600 0.054 0.000 1.058 34 S CA 2.127 60.352 58.200 0.043 0.000 1.151 34 S CB -0.664 62.541 63.200 0.007 0.000 1.049 34 S HN 0.512 nan 8.310 nan 0.000 0.432 35 D N 0.867 121.300 120.400 0.054 0.000 3.139 35 D HA 0.355 4.995 4.640 0.000 0.000 0.268 35 D C -0.308 176.027 176.300 0.058 0.000 1.322 35 D CA -0.412 53.615 54.000 0.045 0.000 0.940 35 D CB 0.045 40.863 40.800 0.030 0.000 1.050 35 D HN 0.404 nan 8.370 nan 0.000 0.503 36 D N -0.260 120.185 120.400 0.075 0.000 2.368 36 D HA 0.098 4.738 4.640 0.000 0.000 0.305 36 D C 0.223 176.535 176.300 0.020 0.000 1.143 36 D CA -0.017 54.018 54.000 0.059 0.000 0.847 36 D CB 1.356 42.222 40.800 0.111 0.000 1.357 36 D HN 0.230 nan 8.370 nan 0.000 0.526 37 L N 0.841 122.086 121.223 0.038 0.000 2.341 37 L HA 0.505 4.845 4.340 0.000 0.000 0.278 37 L C 1.585 178.462 176.870 0.012 0.000 1.005 37 L CA -0.629 54.217 54.840 0.010 0.000 0.818 37 L CB 2.376 44.450 42.059 0.026 0.000 1.259 37 L HN -0.101 nan 8.230 nan 0.000 0.418 38 G N 2.647 111.447 108.800 -0.000 0.000 2.403 38 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 38 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 38 G C 0.340 175.243 174.900 0.005 0.000 1.154 38 G CA 0.649 45.750 45.100 0.002 0.000 0.784 38 G HN 0.692 nan 8.290 nan 0.000 0.538 39 K N -2.358 118.044 120.400 0.004 0.000 2.685 39 K HA 0.538 4.858 4.320 0.000 0.000 0.290 39 K C -2.220 174.383 176.600 0.003 0.000 1.018 39 K CA -0.937 55.354 56.287 0.006 0.000 0.860 39 K CB 1.533 34.036 32.500 0.006 0.000 1.498 39 K HN -0.128 nan 8.250 nan 0.000 0.390 40 V N 1.523 121.440 119.914 0.006 0.000 2.483 40 V HA 0.441 4.561 4.120 0.000 0.000 0.297 40 V C -0.926 175.173 176.094 0.009 0.000 1.027 40 V CA -0.603 61.699 62.300 0.002 0.000 0.855 40 V CB 1.803 33.625 31.823 -0.002 0.000 0.995 40 V HN 0.832 nan 8.190 nan 0.000 0.424 41 S N 5.622 121.330 115.700 0.014 0.000 2.501 41 S HA 0.729 5.199 4.470 0.000 0.000 0.301 41 S C -0.545 174.087 174.600 0.055 0.000 1.096 41 S CA -0.610 57.609 58.200 0.031 0.000 1.063 41 S CB 1.516 64.733 63.200 0.028 0.000 1.042 41 S HN 0.532 nan 8.310 nan 0.000 0.494 42 L N 2.609 123.885 121.223 0.089 0.000 2.276 42 L HA 0.466 4.806 4.340 0.000 0.000 0.286 42 L C 0.173 177.190 176.870 0.245 0.000 1.024 42 L CA -0.237 54.711 54.840 0.180 0.000 0.826 42 L CB 0.943 43.086 42.059 0.140 0.000 1.211 42 L HN 0.670 nan 8.230 nan 0.000 0.422 43 E N 5.974 126.314 120.200 0.233 0.000 2.073 43 E HA 0.365 4.715 4.350 0.000 0.000 0.269 43 E C -2.459 174.070 176.600 -0.118 0.000 0.917 43 E CA -1.987 54.462 56.400 0.083 0.000 0.757 43 E CB 1.427 31.143 29.700 0.028 0.000 1.111 43 E HN 0.248 nan 8.360 nan 0.000 0.410 44 P HA 0.061 nan 4.420 nan 0.000 0.266 44 P C -1.108 175.985 177.300 -0.345 0.000 1.195 44 P CA 0.260 63.061 63.100 -0.499 0.000 0.768 44 P CB 1.195 32.784 31.700 -0.186 0.000 0.838 45 A N 1.758 124.344 122.820 -0.390 0.000 2.529 45 A HA 0.860 5.180 4.320 0.000 0.000 0.296 45 A C -0.602 176.890 177.584 -0.153 0.000 1.205 45 A CA -0.251 51.670 52.037 -0.193 0.000 0.671 45 A CB 1.111 20.036 19.000 -0.125 0.000 1.301 45 A HN 0.504 nan 8.150 nan 0.000 0.450 46 T N -3.523 110.978 114.554 -0.087 0.000 2.864 46 T HA 0.661 5.011 4.350 0.000 0.000 0.289 46 T C 0.607 175.280 174.700 -0.045 0.000 1.082 46 T CA 0.148 62.200 62.100 -0.080 0.000 1.009 46 T CB 1.070 69.899 68.868 -0.064 0.000 1.234 46 T HN 2.617 nan 8.240 nan 0.000 0.526 47 G N -0.042 108.725 108.800 -0.055 0.000 2.351 47 G HA2 0.253 4.213 3.960 0.000 0.000 0.297 47 G HA3 0.253 4.213 3.960 0.000 0.000 0.297 47 G C 1.106 176.016 174.900 0.016 0.000 1.054 47 G CA 0.321 45.409 45.100 -0.020 0.000 1.123 47 G HN 2.342 nan 8.290 nan 0.000 0.512 48 G N -1.065 107.698 108.800 -0.063 0.000 2.473 48 G HA2 0.143 4.103 3.960 0.000 0.000 0.307 48 G HA3 0.143 4.103 3.960 0.000 0.000 0.307 48 G C 0.860 175.988 174.900 0.380 0.000 0.937 48 G CA 1.356 46.459 45.100 0.006 0.000 0.947 48 G HN 2.345 nan 8.290 nan 0.000 0.513 49 A N -0.664 122.340 122.820 0.306 0.000 2.316 49 A HA 0.791 5.111 4.320 0.000 0.000 0.284 49 A C -0.463 177.505 177.584 0.641 0.000 1.115 49 A CA -0.353 51.906 52.037 0.371 0.000 0.812 49 A CB 0.898 20.009 19.000 0.185 0.000 1.064 49 A HN 1.263 nan 8.150 nan 0.000 0.489 50 F N 1.662 121.852 119.950 0.400 0.000 3.361 50 F HA 0.452 4.979 4.527 0.000 0.000 0.390 50 F C -0.338 175.661 175.800 0.333 0.000 1.251 50 F CA -0.156 58.107 58.000 0.439 0.000 1.260 50 F CB 1.035 40.349 39.000 0.523 0.000 1.847 50 F HN 0.647 nan 8.300 nan 0.000 0.673 51 R N 6.897 127.397 120.500 0.001 0.000 2.502 51 R HA 0.655 4.995 4.340 0.000 0.000 0.298 51 R C -1.693 174.580 176.300 -0.045 0.000 1.018 51 R CA -0.492 55.638 56.100 0.050 0.000 0.899 51 R CB 1.160 31.498 30.300 0.063 0.000 1.181 51 R HN 0.601 nan 8.270 nan 0.000 0.444 52 I N 4.101 124.683 120.570 0.020 0.000 2.336 52 I HA 0.311 4.481 4.170 0.000 0.000 0.292 52 I C 0.415 176.553 176.117 0.034 0.000 0.991 52 I CA -0.638 60.656 61.300 -0.009 0.000 1.227 52 I CB 1.905 39.904 38.000 -0.001 0.000 1.366 52 I HN 0.653 nan 8.210 nan 0.000 0.466 53 T N 1.866 116.423 114.554 0.005 0.000 2.932 53 T HA 0.498 4.848 4.350 0.000 0.000 0.289 53 T C -0.739 173.957 174.700 -0.007 0.000 1.039 53 T CA -0.791 61.313 62.100 0.006 0.000 1.024 53 T CB 1.878 70.746 68.868 0.001 0.000 1.090 53 T HN 0.682 nan 8.240 nan 0.000 0.496 54 C N 3.199 122.492 119.300 -0.012 0.000 2.801 54 C HA 0.496 4.956 4.460 0.000 0.000 0.296 54 C C -0.432 174.542 174.990 -0.025 0.000 1.054 54 C CA -0.320 58.682 59.018 -0.028 0.000 1.442 54 C CB -1.898 25.817 27.740 -0.043 0.000 1.860 54 C HN 1.025 nan 8.230 nan 0.000 0.459 55 D N 3.924 124.311 120.400 -0.022 0.000 2.716 55 D HA -0.153 4.487 4.640 0.000 0.000 0.239 55 D C 1.228 177.520 176.300 -0.013 0.000 1.125 55 D CA 2.047 56.036 54.000 -0.018 0.000 0.681 55 D CB -1.195 39.592 40.800 -0.022 0.000 1.070 55 D HN 1.577 nan 8.370 nan 0.000 0.432 56 G N -1.768 107.026 108.800 -0.010 0.000 2.396 56 G HA2 -0.398 3.562 3.960 0.000 0.000 0.242 56 G HA3 -0.398 3.562 3.960 0.000 0.000 0.242 56 G C 0.535 175.432 174.900 -0.005 0.000 1.069 56 G CA 0.197 45.293 45.100 -0.007 0.000 0.633 56 G HN 0.715 nan 8.290 nan 0.000 0.517 57 V N 3.363 123.273 119.914 -0.007 0.000 2.377 57 V HA 0.248 4.368 4.120 0.000 0.000 0.254 57 V C 1.059 177.156 176.094 0.005 0.000 1.060 57 V CA 0.619 62.916 62.300 -0.005 0.000 1.068 57 V CB 0.976 32.793 31.823 -0.010 0.000 1.113 57 V HN 0.601 nan 8.190 nan 0.000 0.484 58 Q N 4.876 124.681 119.800 0.009 0.000 2.247 58 Q HA 0.073 4.413 4.340 0.000 0.000 0.288 58 Q C 0.749 176.773 176.000 0.041 0.000 1.079 58 Q CA 0.171 55.989 55.803 0.025 0.000 0.932 58 Q CB 0.505 29.251 28.738 0.013 0.000 1.133 58 Q HN 0.916 nan 8.270 nan 0.000 0.377 59 I N 1.959 122.580 120.570 0.084 0.000 4.025 59 I HA 0.452 4.622 4.170 0.000 0.000 0.336 59 I C -0.446 175.834 176.117 0.272 0.000 1.390 59 I CA -0.594 60.780 61.300 0.123 0.000 1.099 59 I CB 0.358 38.416 38.000 0.096 0.000 1.049 59 I HN 0.501 nan 8.210 nan 0.000 0.394 60 W N 2.237 123.542 121.300 0.009 0.000 3.755 60 W HA 0.368 5.028 4.660 0.000 0.000 0.277 60 W C -2.409 174.133 176.519 0.038 0.000 1.237 60 W CA -0.439 56.927 57.345 0.035 0.000 1.192 60 W CB 1.379 30.882 29.460 0.072 0.000 1.285 60 W HN 0.019 nan 8.180 nan 0.000 0.569 61 E N 5.285 125.315 120.200 -0.284 0.000 2.349 61 E HA 0.164 4.514 4.350 0.000 0.000 0.290 61 E C 0.658 177.131 176.600 -0.211 0.000 0.901 61 E CA -0.330 56.041 56.400 -0.048 0.000 0.800 61 E CB 1.881 31.542 29.700 -0.066 0.000 1.303 61 E HN 0.743 nan 8.360 nan 0.000 0.397 62 R N 3.429 124.013 120.500 0.140 0.000 2.159 62 R HA -0.261 4.079 4.340 0.000 0.000 0.249 62 R C 1.391 177.610 176.300 -0.134 0.000 1.136 62 R CA 2.634 58.744 56.100 0.017 0.000 0.951 62 R CB 0.125 30.452 30.300 0.045 0.000 0.876 62 R HN 0.424 nan 8.270 nan 0.000 0.440 63 K N -0.449 119.907 120.400 -0.073 0.000 1.963 63 K HA -0.121 4.199 4.320 0.000 0.000 0.216 63 K C 2.204 178.713 176.600 -0.151 0.000 1.045 63 K CA 1.486 57.724 56.287 -0.081 0.000 0.954 63 K CB -0.397 32.083 32.500 -0.033 0.000 0.732 63 K HN 0.279 nan 8.250 nan 0.000 0.442 64 A N 2.227 124.942 122.820 -0.174 0.000 1.884 64 A HA -0.254 4.066 4.320 0.000 0.000 0.219 64 A C 1.685 179.077 177.584 -0.319 0.000 1.197 64 A CA 2.310 54.221 52.037 -0.210 0.000 0.637 64 A CB -0.728 18.152 19.000 -0.199 0.000 0.827 64 A HN 0.345 nan 8.150 nan 0.000 0.450 65 D N -1.067 118.997 120.400 -0.559 0.000 2.363 65 D HA 0.206 4.846 4.640 0.000 0.000 0.220 65 D C 1.065 177.053 176.300 -0.520 0.000 0.994 65 D CA 1.006 54.501 54.000 -0.842 0.000 0.890 65 D CB -0.200 39.340 40.800 -2.101 0.000 0.906 65 D HN 0.702 nan 8.370 nan 0.000 0.530 66 G N 0.706 109.322 108.800 -0.308 0.000 2.368 66 G HA2 0.001 3.961 3.960 0.000 0.000 0.290 66 G HA3 0.001 3.961 3.960 0.000 0.000 0.290 66 G C 0.693 175.540 174.900 -0.089 0.000 1.098 66 G CA 0.299 45.309 45.100 -0.151 0.000 1.073 66 G HN 0.725 nan 8.290 nan 0.000 0.511 67 G N -1.024 107.661 108.800 -0.192 0.000 2.395 67 G HA2 0.324 4.284 3.960 0.000 0.000 0.201 67 G HA3 0.324 4.284 3.960 0.000 0.000 0.201 67 G C -0.375 174.168 174.900 -0.594 0.000 1.206 67 G CA -0.088 44.729 45.100 -0.472 0.000 1.210 67 G HN 1.288 nan 8.290 nan 0.000 0.557 68 F N 3.136 123.168 119.950 0.138 0.000 2.508 68 F HA 0.657 5.184 4.527 0.000 0.000 0.325 68 F C -1.398 174.209 175.800 -0.322 0.000 1.090 68 F CA -1.656 56.252 58.000 -0.153 0.000 0.945 68 F CB 1.904 40.622 39.000 -0.470 0.000 1.156 68 F HN 0.394 nan 8.300 nan 0.000 0.463 69 P HA 0.127 nan 4.420 nan 0.000 0.272 69 P C -0.800 176.292 177.300 -0.347 0.000 1.240 69 P CA -0.231 62.139 63.100 -1.216 0.000 0.791 69 P CB 1.159 31.901 31.700 -1.596 0.000 0.978 70 E N -0.336 119.747 120.200 -0.195 0.000 2.292 70 E HA 0.369 4.719 4.350 0.000 0.000 0.258 70 E C 1.234 177.811 176.600 -0.038 0.000 1.115 70 E CA -0.780 55.617 56.400 -0.005 0.000 0.929 70 E CB 0.775 30.495 29.700 0.034 0.000 1.161 70 E HN 0.422 nan 8.360 nan 0.000 0.453 71 A N 1.285 124.129 122.820 0.041 0.000 1.872 71 A HA -0.174 4.146 4.320 0.000 0.000 0.214 71 A C 2.017 179.582 177.584 -0.033 0.000 1.187 71 A CA 1.666 53.670 52.037 -0.054 0.000 0.614 71 A CB -0.353 18.667 19.000 0.034 0.000 0.826 71 A HN 0.637 nan 8.150 nan 0.000 0.442 72 K N -0.090 120.318 120.400 0.013 0.000 2.001 72 K HA -0.163 4.158 4.320 0.000 0.000 0.214 72 K C 1.852 178.473 176.600 0.035 0.000 1.050 72 K CA 2.107 58.409 56.287 0.025 0.000 0.934 72 K CB -0.445 32.077 32.500 0.036 0.000 0.718 72 K HN 0.211 nan 8.250 nan 0.000 0.443 73 V N 1.479 121.414 119.914 0.034 0.000 2.220 73 V HA -0.284 3.836 4.120 0.000 0.000 0.246 73 V C 2.378 178.504 176.094 0.054 0.000 1.049 73 V CA 1.951 64.287 62.300 0.062 0.000 1.003 73 V CB -0.680 31.199 31.823 0.092 0.000 0.634 73 V HN 0.408 nan 8.190 nan 0.000 0.444 74 L N -0.006 121.209 121.223 -0.013 0.000 2.079 74 L HA -0.185 4.155 4.340 0.000 0.000 0.210 74 L C 2.376 179.270 176.870 0.042 0.000 1.081 74 L CA 1.912 56.743 54.840 -0.016 0.000 0.752 74 L CB -0.813 41.170 42.059 -0.127 0.000 0.896 74 L HN 0.261 nan 8.230 nan 0.000 0.433 75 K N -1.196 119.246 120.400 0.070 0.000 2.057 75 K HA -0.225 4.095 4.320 0.000 0.000 0.207 75 K C 2.150 178.883 176.600 0.221 0.000 1.049 75 K CA 1.514 57.931 56.287 0.217 0.000 0.931 75 K CB -0.123 32.453 32.500 0.127 0.000 0.714 75 K HN 0.291 nan 8.250 nan 0.000 0.440 76 Q N 1.135 121.009 119.800 0.124 0.000 2.123 76 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 76 Q C 1.680 177.713 176.000 0.054 0.000 0.966 76 Q CA 1.461 57.322 55.803 0.096 0.000 0.845 76 Q CB 0.138 28.922 28.738 0.078 0.000 0.907 76 Q HN 0.162 nan 8.270 nan 0.000 0.439 77 R N -0.988 119.544 120.500 0.053 0.000 2.189 77 R HA 0.018 4.358 4.340 0.000 0.000 0.218 77 R C 2.032 178.314 176.300 -0.030 0.000 1.074 77 R CA 1.019 57.140 56.100 0.034 0.000 0.991 77 R CB 0.039 30.391 30.300 0.087 0.000 0.883 77 R HN 0.136 nan 8.270 nan 0.000 0.457 78 V N 0.682 120.549 119.914 -0.079 0.000 2.535 78 V HA -0.136 3.984 4.120 0.000 0.000 0.246 78 V C 2.381 178.248 176.094 -0.379 0.000 1.045 78 V CA 1.313 63.472 62.300 -0.235 0.000 1.058 78 V CB -0.423 31.210 31.823 -0.317 0.000 0.689 78 V HN 0.236 nan 8.190 nan 0.000 0.461 79 R N 0.398 120.709 120.500 -0.315 0.000 2.096 79 R HA -0.169 4.171 4.340 0.000 0.000 0.235 79 R C 1.608 177.835 176.300 -0.122 0.000 1.127 79 R CA 1.725 57.683 56.100 -0.237 0.000 0.968 79 R CB -0.241 30.087 30.300 0.047 0.000 0.861 79 R HN 0.429 nan 8.270 nan 0.000 0.440 80 D N 0.263 120.621 120.400 -0.071 0.000 2.390 80 D HA -0.085 4.555 4.640 0.000 0.000 0.235 80 D C 0.865 177.132 176.300 -0.056 0.000 1.040 80 D CA 0.685 54.660 54.000 -0.041 0.000 0.923 80 D CB 0.357 41.149 40.800 -0.014 0.000 0.886 80 D HN 0.345 nan 8.370 nan 0.000 0.532 81 Q N -0.441 119.302 119.800 -0.095 0.000 2.214 81 Q HA 0.085 4.425 4.340 0.000 0.000 0.229 81 Q C 1.891 177.835 176.000 -0.093 0.000 0.835 81 Q CA -0.038 55.714 55.803 -0.085 0.000 0.953 81 Q CB 0.364 29.048 28.738 -0.091 0.000 1.131 81 Q HN 0.365 nan 8.270 nan 0.000 0.501 82 I N 0.464 120.963 120.570 -0.118 0.000 2.908 82 I HA -0.127 4.043 4.170 0.000 0.000 0.271 82 I C -0.075 176.009 176.117 -0.055 0.000 1.275 82 I CA 0.588 61.828 61.300 -0.100 0.000 1.446 82 I CB -1.259 36.680 38.000 -0.102 0.000 1.092 82 I HN 0.075 nan 8.210 nan 0.000 0.482 83 D N 1.495 121.870 120.400 -0.042 0.000 3.763 83 D HA -0.134 4.506 4.640 0.000 0.000 0.232 83 D C -1.405 174.884 176.300 -0.018 0.000 1.108 83 D CA 0.474 54.458 54.000 -0.026 0.000 1.117 83 D CB -0.253 40.532 40.800 -0.025 0.000 0.846 83 D HN 0.555 nan 8.370 nan 0.000 0.405 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 84 P CB 0.000 31.699 31.700 -0.002 0.000 0.726