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 3c0f_1_B DATA FIRST_RESID 3 DATA SEQUENCE IMDEIXVNLQ KEVSLEEAER YAXNIASXYG DGILLSVHDS XTGYRAPEVY DATA SEQUENCE CCGEKPWEVY ACNRGANLXI SVNQFEFYFR IEVEG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.138 176.117 0.034 0.000 1.063 3 I CA 0.000 61.317 61.300 0.028 0.000 1.566 3 I CB 0.000 38.010 38.000 0.016 0.000 1.214 4 M N 2.086 121.717 119.600 0.052 0.000 2.704 4 M HA 0.840 5.314 4.480 -0.010 0.000 0.284 4 M C -1.300 175.020 176.300 0.034 0.000 1.275 4 M CA -0.839 54.490 55.300 0.049 0.000 0.811 4 M CB 1.764 34.415 32.600 0.085 0.000 1.741 4 M HN 0.557 nan 8.290 nan 0.000 0.458 5 D N 2.208 122.615 120.400 0.011 0.000 2.472 5 D HA 0.235 4.869 4.640 -0.010 0.000 0.237 5 D C -0.820 175.479 176.300 -0.001 0.000 1.141 5 D CA 0.709 54.697 54.000 -0.019 0.000 0.875 5 D CB 0.608 41.364 40.800 -0.073 0.000 1.192 5 D HN 0.498 nan 8.370 nan 0.000 0.450 6 E N 0.966 121.162 120.200 -0.007 0.000 2.293 6 E HA 0.599 4.943 4.350 -0.010 0.000 0.270 6 E C -0.259 176.345 176.600 0.006 0.000 0.879 6 E CA -0.628 55.780 56.400 0.013 0.000 0.756 6 E CB 2.181 31.897 29.700 0.027 0.000 1.208 6 E HN 0.295 nan 8.360 nan 0.000 0.428 10 N N 4.797 123.487 118.700 -0.016 0.000 2.569 10 N HA 0.630 5.364 4.740 -0.010 0.000 0.254 10 N C -1.011 174.475 175.510 -0.040 0.000 1.004 10 N CA -0.300 52.739 53.050 -0.019 0.000 0.904 10 N CB 2.336 40.820 38.487 -0.005 0.000 1.165 10 N HN 0.579 nan 8.380 nan 0.000 0.513 11 L N 1.571 122.756 121.223 -0.063 0.000 2.322 11 L HA 0.333 4.667 4.340 -0.010 0.000 0.279 11 L C 1.819 178.667 176.870 -0.036 0.000 1.036 11 L CA -0.546 54.248 54.840 -0.077 0.000 0.807 11 L CB 1.739 43.702 42.059 -0.160 0.000 1.226 11 L HN 0.310 nan 8.230 nan 0.000 0.433 12 Q N 1.433 121.219 119.800 -0.022 0.000 2.124 12 Q HA -0.139 4.195 4.340 -0.010 0.000 0.202 12 Q C 0.256 176.256 176.000 0.000 0.000 0.977 12 Q CA 1.260 57.059 55.803 -0.007 0.000 0.850 12 Q CB 0.024 28.762 28.738 -0.001 0.000 0.901 12 Q HN 0.539 nan 8.270 nan 0.000 0.429 13 K N 0.913 121.315 120.400 0.002 0.000 2.126 13 K HA 0.168 4.482 4.320 -0.010 0.000 0.257 13 K C -0.304 176.310 176.600 0.024 0.000 1.007 13 K CA -0.509 55.789 56.287 0.018 0.000 0.928 13 K CB 0.828 33.348 32.500 0.033 0.000 1.013 13 K HN -0.232 nan 8.250 nan 0.000 0.473 14 E N 1.370 121.593 120.200 0.038 0.000 2.331 14 E HA 0.129 4.473 4.350 -0.010 0.000 0.272 14 E C -0.287 176.366 176.600 0.087 0.000 1.036 14 E CA -0.482 55.952 56.400 0.056 0.000 0.864 14 E CB 1.597 31.326 29.700 0.048 0.000 1.035 14 E HN 0.519 nan 8.360 nan 0.000 0.408 15 V N -0.659 119.336 119.914 0.135 0.000 2.680 15 V HA 0.593 4.707 4.120 -0.010 0.000 0.309 15 V C 0.277 176.503 176.094 0.220 0.000 1.052 15 V CA -0.998 61.404 62.300 0.169 0.000 0.908 15 V CB 1.640 33.569 31.823 0.177 0.000 1.001 15 V HN 0.674 nan 8.190 nan 0.000 0.431 16 S N 3.533 119.306 115.700 0.121 0.000 2.655 16 S HA 0.395 4.859 4.470 -0.010 0.000 0.265 16 S C 0.936 175.440 174.600 -0.159 0.000 1.240 16 S CA 0.061 58.304 58.200 0.072 0.000 0.986 16 S CB 1.258 64.473 63.200 0.026 0.000 0.985 16 S HN 1.271 nan 8.310 nan 0.000 0.562 17 L N 0.823 121.892 121.223 -0.256 0.000 2.012 17 L HA -0.045 4.289 4.340 -0.010 0.000 0.210 17 L C 2.535 179.231 176.870 -0.289 0.000 1.073 17 L CA 2.440 56.921 54.840 -0.598 0.000 0.748 17 L CB -1.283 40.635 42.059 -0.235 0.000 0.891 17 L HN 1.022 nan 8.230 nan 0.000 0.431 18 E N -0.568 119.553 120.200 -0.133 0.000 2.051 18 E HA -0.266 4.078 4.350 -0.010 0.000 0.192 18 E C 2.016 178.574 176.600 -0.070 0.000 0.991 18 E CA 1.617 57.972 56.400 -0.074 0.000 0.799 18 E CB -0.155 29.517 29.700 -0.047 0.000 0.748 18 E HN 0.687 nan 8.360 nan 0.000 0.449 19 E N 0.068 120.243 120.200 -0.043 0.000 2.051 19 E HA -0.202 4.142 4.350 -0.010 0.000 0.192 19 E C 2.045 178.720 176.600 0.125 0.000 0.991 19 E CA 0.996 57.414 56.400 0.031 0.000 0.799 19 E CB -0.158 29.605 29.700 0.105 0.000 0.748 19 E HN 0.373 nan 8.360 nan 0.000 0.449 20 A N 1.237 124.080 122.820 0.040 0.000 1.902 20 A HA -0.260 4.054 4.320 -0.010 0.000 0.217 20 A C 2.054 179.570 177.584 -0.113 0.000 1.181 20 A CA 1.709 53.800 52.037 0.091 0.000 0.623 20 A CB -0.455 18.528 19.000 -0.029 0.000 0.818 20 A HN 0.266 nan 8.150 nan 0.000 0.443 21 E N -0.387 119.677 120.200 -0.227 0.000 2.077 21 E HA -0.229 4.115 4.350 -0.010 0.000 0.193 21 E C 2.254 178.665 176.600 -0.316 0.000 0.989 21 E CA 1.244 57.318 56.400 -0.544 0.000 0.800 21 E CB -0.142 29.465 29.700 -0.155 0.000 0.746 21 E HN 0.581 nan 8.360 nan 0.000 0.452 22 R N -0.816 119.584 120.500 -0.166 0.000 2.083 22 R HA -0.191 4.143 4.340 -0.010 0.000 0.237 22 R C 2.134 178.340 176.300 -0.158 0.000 1.137 22 R CA 1.806 57.813 56.100 -0.156 0.000 0.951 22 R CB -0.388 29.805 30.300 -0.178 0.000 0.851 22 R HN 0.304 nan 8.270 nan 0.000 0.434 23 Y N 0.581 120.802 120.300 -0.131 0.000 2.128 23 Y HA -0.162 4.383 4.550 -0.008 0.000 0.284 23 Y C 1.572 177.401 175.900 -0.119 0.000 1.154 23 Y CA 0.905 58.948 58.100 -0.096 0.000 1.149 23 Y CB -0.308 38.122 38.460 -0.049 0.000 0.976 23 Y HN 0.259 nan 8.280 nan 0.000 0.505 27 I N 2.030 122.541 120.570 -0.098 0.000 2.179 27 I HA -0.141 4.023 4.170 -0.010 0.000 0.242 27 I C 2.398 178.426 176.117 -0.147 0.000 1.088 27 I CA 1.631 62.882 61.300 -0.080 0.000 1.357 27 I CB -0.200 37.816 38.000 0.027 0.000 1.051 27 I HN 0.160 nan 8.210 nan 0.000 0.409 28 A N 0.670 123.350 122.820 -0.233 0.000 1.948 28 A HA -0.186 4.128 4.320 -0.010 0.000 0.220 28 A C 1.771 179.217 177.584 -0.231 0.000 1.177 28 A CA 1.676 53.530 52.037 -0.305 0.000 0.636 28 A CB -0.984 17.434 19.000 -0.970 0.000 0.815 28 A HN 0.566 nan 8.150 nan 0.000 0.449 32 G N -0.038 108.781 108.800 0.030 0.000 2.332 32 G HA2 0.126 4.080 3.960 -0.010 0.000 0.265 32 G HA3 0.126 4.080 3.960 -0.010 0.000 0.265 32 G C -2.049 172.851 174.900 0.001 0.000 1.329 32 G CA -0.620 44.492 45.100 0.020 0.000 0.949 32 G HN -0.130 nan 8.290 nan 0.000 0.476 33 D N 1.067 121.479 120.400 0.021 0.000 2.352 33 D HA 0.484 5.118 4.640 -0.010 0.000 0.245 33 D C 0.845 177.180 176.300 0.059 0.000 1.224 33 D CA 0.676 54.694 54.000 0.029 0.000 0.879 33 D CB 0.452 41.274 40.800 0.036 0.000 1.057 33 D HN 0.812 nan 8.370 nan 0.000 0.491 34 G N 4.765 113.596 108.800 0.052 0.000 2.444 34 G HA2 0.303 4.257 3.960 -0.010 0.000 0.303 34 G HA3 0.303 4.257 3.960 -0.010 0.000 0.303 34 G C 0.280 175.371 174.900 0.318 0.000 1.032 34 G CA -0.523 44.656 45.100 0.132 0.000 1.137 34 G HN 0.489 nan 8.290 nan 0.000 0.430 35 I N 3.955 124.718 120.570 0.322 0.000 2.291 35 I HA 0.104 4.268 4.170 -0.010 0.000 0.292 35 I C 0.182 176.461 176.117 0.270 0.000 1.064 35 I CA -1.122 60.328 61.300 0.250 0.000 1.269 35 I CB 0.923 39.016 38.000 0.156 0.000 1.418 35 I HN 0.216 nan 8.210 nan 0.000 0.485 36 L N 7.691 129.014 121.223 0.167 0.000 2.433 36 L HA 0.162 4.496 4.340 -0.010 0.000 0.275 36 L C 0.632 177.504 176.870 0.004 0.000 1.128 36 L CA 0.699 55.454 54.840 -0.141 0.000 0.875 36 L CB 0.476 42.432 42.059 -0.173 0.000 1.171 36 L HN 0.531 nan 8.230 nan 0.000 0.463 37 L N 3.135 124.373 121.223 0.026 0.000 2.286 37 L HA 0.268 4.602 4.340 -0.010 0.000 0.203 37 L C 0.661 177.690 176.870 0.265 0.000 1.068 37 L CA 0.589 55.530 54.840 0.168 0.000 0.811 37 L CB -0.139 41.998 42.059 0.130 0.000 0.989 37 L HN 0.811 nan 8.230 nan 0.000 0.467 38 S N -1.633 114.198 115.700 0.219 0.000 2.570 38 S HA 0.646 5.110 4.470 -0.010 0.000 0.270 38 S C -1.174 173.541 174.600 0.192 0.000 1.149 38 S CA -0.733 57.597 58.200 0.218 0.000 0.837 38 S CB 2.512 65.892 63.200 0.300 0.000 1.124 38 S HN -0.139 nan 8.310 nan 0.000 0.465 39 V N 1.948 121.894 119.914 0.054 0.000 2.925 39 V HA 0.680 4.793 4.120 -0.010 0.000 0.311 39 V C -1.617 174.334 176.094 -0.239 0.000 1.104 39 V CA -0.363 61.862 62.300 -0.125 0.000 0.954 39 V CB 1.994 33.722 31.823 -0.159 0.000 1.022 39 V HN 1.172 nan 8.190 nan 0.000 0.427 40 H N 4.080 122.873 119.070 -0.463 0.000 2.771 40 H HA 0.424 4.974 4.556 -0.010 0.000 0.361 40 H C -1.891 173.196 175.328 -0.401 0.000 1.108 40 H CA -0.559 55.069 56.048 -0.700 0.000 1.201 40 H CB 2.359 31.319 29.762 -1.336 0.000 1.681 40 H HN 0.750 nan 8.280 nan 0.000 0.534 41 D N 3.368 123.224 120.400 -0.905 0.000 2.373 41 D HA 0.193 4.827 4.640 -0.010 0.000 0.227 41 D C -0.359 175.302 176.300 -1.065 0.000 1.091 41 D CA -0.066 53.443 54.000 -0.818 0.000 0.840 41 D CB 1.343 41.894 40.800 -0.416 0.000 1.060 41 D HN 0.397 nan 8.370 nan 0.000 0.502 45 G N 1.016 109.726 108.800 -0.150 0.000 2.175 45 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.244 45 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.244 45 G C -0.046 174.814 174.900 -0.066 0.000 0.982 45 G CA 0.138 45.202 45.100 -0.061 0.000 0.641 45 G HN 1.107 nan 8.290 nan 0.000 0.527 46 Y N 3.361 123.539 120.300 -0.202 0.000 2.702 46 Y HA 0.452 4.996 4.550 -0.011 0.000 0.336 46 Y C 0.813 176.568 175.900 -0.242 0.000 1.235 46 Y CA 0.390 58.414 58.100 -0.128 0.000 1.492 46 Y CB 0.550 38.959 38.460 -0.086 0.000 1.308 46 Y HN 0.599 nan 8.280 nan 0.000 0.589 47 R N 4.259 124.154 120.500 -1.008 0.000 2.740 47 R HA 0.879 5.213 4.340 -0.010 0.000 0.273 47 R C -2.300 173.394 176.300 -1.010 0.000 0.998 47 R CA -0.592 54.960 56.100 -0.913 0.000 0.900 47 R CB 1.092 31.039 30.300 -0.588 0.000 1.223 47 R HN 0.784 nan 8.270 nan 0.000 0.466 48 A N 2.998 125.475 122.820 -0.572 0.000 2.393 48 A HA 0.732 5.046 4.320 -0.010 0.000 0.306 48 A C -2.606 174.860 177.584 -0.198 0.000 1.050 48 A CA -1.704 50.145 52.037 -0.314 0.000 0.724 48 A CB 1.749 20.680 19.000 -0.116 0.000 1.248 48 A HN 0.687 nan 8.150 nan 0.000 0.424 49 P HA 0.083 nan 4.420 nan 0.000 0.277 49 P C -0.331 176.805 177.300 -0.273 0.000 1.276 49 P CA -0.307 62.628 63.100 -0.275 0.000 0.788 49 P CB 0.559 32.006 31.700 -0.422 0.000 1.114 50 E N 0.306 120.410 120.200 -0.160 0.000 1.775 50 E HA 0.224 4.568 4.350 -0.010 0.000 0.266 50 E C -0.575 175.978 176.600 -0.079 0.000 1.191 50 E CA -0.376 55.990 56.400 -0.057 0.000 1.048 50 E CB -0.524 29.225 29.700 0.082 0.000 1.081 50 E HN 0.172 nan 8.360 nan 0.000 0.434 51 V N 1.968 121.727 119.914 -0.258 0.000 2.409 51 V HA 0.519 4.633 4.120 -0.010 0.000 0.290 51 V C -1.128 174.784 176.094 -0.303 0.000 1.017 51 V CA -0.880 61.308 62.300 -0.186 0.000 0.841 51 V CB 0.281 31.998 31.823 -0.177 0.000 1.003 51 V HN 0.306 nan 8.190 nan 0.000 0.426 52 Y N 1.972 122.276 120.300 0.007 0.000 2.512 52 Y HA 0.658 5.202 4.550 -0.010 0.000 0.348 52 Y C 0.988 176.897 175.900 0.015 0.000 0.990 52 Y CA -0.022 58.095 58.100 0.028 0.000 1.033 52 Y CB 1.591 40.064 38.460 0.022 0.000 1.259 52 Y HN 1.264 nan 8.280 nan 0.000 0.461 53 C N 1.380 120.782 119.300 0.170 0.000 4.454 53 C HA -0.095 4.359 4.460 -0.010 0.000 0.301 53 C C 0.689 175.703 174.990 0.039 0.000 1.366 53 C CA 0.318 59.392 59.018 0.093 0.000 2.016 53 C CB -2.637 nan 27.740 nan 0.000 1.253 53 C HN 1.131 nan 8.230 nan 0.000 0.770 54 C N -1.947 117.356 119.300 0.006 0.000 3.117 54 C HA 0.760 5.214 4.460 -0.010 0.000 0.278 54 C C 1.087 176.035 174.990 -0.070 0.000 2.067 54 C CA 0.153 59.156 59.018 -0.025 0.000 1.202 54 C CB -0.902 26.830 27.740 -0.014 0.000 2.170 54 C HN 2.284 nan 8.230 nan 0.000 0.600 55 G N 0.180 108.923 108.800 -0.095 0.000 2.619 55 G HA2 0.563 4.517 3.960 -0.010 0.000 0.201 55 G HA3 0.563 4.517 3.960 -0.010 0.000 0.201 55 G C 0.297 175.126 174.900 -0.117 0.000 1.188 55 G CA 0.745 45.802 45.100 -0.073 0.000 0.663 55 G HN 0.849 nan 8.290 nan 0.000 0.757 56 E N 1.585 121.690 120.200 -0.159 0.000 2.152 56 E HA 0.512 4.856 4.350 -0.010 0.000 0.285 56 E C 0.107 176.458 176.600 -0.414 0.000 1.043 56 E CA -0.503 55.765 56.400 -0.219 0.000 0.839 56 E CB -0.422 nan 29.700 nan 0.000 1.069 56 E HN 0.458 nan 8.360 nan 0.000 0.399 57 K N 2.257 122.263 120.400 -0.657 0.000 3.490 57 K HA -0.158 4.156 4.320 -0.010 0.000 0.273 57 K C -1.576 174.218 176.600 -1.343 0.000 0.916 57 K CA 0.461 55.856 56.287 -1.486 0.000 0.718 57 K CB -0.764 31.063 32.500 -1.122 0.000 1.477 57 K HN 0.573 nan 8.250 nan 0.000 0.452 58 P HA -0.200 nan 4.420 nan 0.000 0.220 58 P C 1.189 178.284 177.300 -0.342 0.000 1.148 58 P CA 1.513 64.356 63.100 -0.428 0.000 0.803 58 P CB -0.193 31.387 31.700 -0.200 0.000 0.782 59 W N 1.392 122.554 121.300 -0.230 0.000 2.402 59 W HA 0.011 4.665 4.660 -0.010 0.000 0.286 59 W C 2.028 178.379 176.519 -0.279 0.000 1.221 59 W CA 1.056 58.271 57.345 -0.217 0.000 1.257 59 W CB -1.503 27.827 29.460 -0.217 0.000 1.120 59 W HN 0.015 nan 8.180 nan 0.000 0.551 60 E N 1.157 120.796 120.200 -0.935 0.000 2.076 60 E HA -0.160 4.184 4.350 -0.010 0.000 0.190 60 E C 2.066 178.361 176.600 -0.509 0.000 0.979 60 E CA 1.628 57.484 56.400 -0.906 0.000 0.807 60 E CB -0.101 29.051 29.700 -0.914 0.000 0.761 60 E HN 0.146 nan 8.360 nan 0.000 0.454 61 V N 0.969 120.631 119.914 -0.420 0.000 2.287 61 V HA -0.290 3.824 4.120 -0.010 0.000 0.248 61 V C 2.188 178.194 176.094 -0.147 0.000 1.053 61 V CA 2.181 64.332 62.300 -0.247 0.000 1.027 61 V CB -0.859 30.832 31.823 -0.219 0.000 0.646 61 V HN 0.436 nan 8.190 nan 0.000 0.447 62 Y N 1.559 121.730 120.300 -0.215 0.000 2.081 62 Y HA -0.304 4.239 4.550 -0.011 0.000 0.280 62 Y C 2.395 178.230 175.900 -0.108 0.000 1.163 62 Y CA 1.988 60.009 58.100 -0.131 0.000 1.135 62 Y CB -0.665 37.737 38.460 -0.098 0.000 0.970 62 Y HN 0.140 nan 8.280 nan 0.000 0.498 63 A N -0.661 122.077 122.820 -0.137 0.000 1.877 63 A HA -0.216 4.098 4.320 -0.010 0.000 0.216 63 A C 2.353 179.836 177.584 -0.168 0.000 1.186 63 A CA 1.772 53.710 52.037 -0.164 0.000 0.620 63 A CB -1.596 17.371 19.000 -0.055 0.000 0.822 63 A HN 0.671 nan 8.150 nan 0.000 0.443 64 C N -0.116 119.086 119.300 -0.164 0.000 2.425 64 C HA -0.069 4.385 4.460 -0.010 0.000 0.277 64 C C 2.440 177.359 174.990 -0.117 0.000 1.280 64 C CA 1.095 60.047 59.018 -0.111 0.000 1.744 64 C CB -1.473 26.199 27.740 -0.114 0.000 1.989 64 C HN 0.622 nan 8.230 nan 0.000 0.491 65 N N 0.907 119.511 118.700 -0.159 0.000 2.453 65 N HA -0.051 4.683 4.740 -0.010 0.000 0.183 65 N C 1.297 176.704 175.510 -0.172 0.000 1.041 65 N CA 0.795 53.755 53.050 -0.151 0.000 0.900 65 N CB -0.218 38.179 38.487 -0.150 0.000 0.961 65 N HN 0.484 nan 8.380 nan 0.000 0.443 66 R N -0.210 120.155 120.500 -0.226 0.000 2.552 66 R HA 0.282 4.616 4.340 -0.010 0.000 0.314 66 R C 0.628 176.872 176.300 -0.095 0.000 1.041 66 R CA -0.170 55.814 56.100 -0.194 0.000 1.076 66 R CB -0.507 29.607 30.300 -0.310 0.000 1.290 66 R HN 0.123 nan 8.270 nan 0.000 0.563 67 G N 1.049 109.809 108.800 -0.066 0.000 2.182 67 G HA2 -0.310 3.643 3.960 -0.010 0.000 0.248 67 G HA3 -0.310 3.643 3.960 -0.010 0.000 0.248 67 G C 0.334 175.247 174.900 0.021 0.000 1.042 67 G CA 0.175 45.264 45.100 -0.018 0.000 0.775 67 G HN 0.566 nan 8.290 nan 0.000 0.501 68 A N 0.018 122.856 122.820 0.030 0.000 2.546 68 A HA 0.489 4.803 4.320 -0.010 0.000 0.243 68 A C 1.164 178.814 177.584 0.110 0.000 1.063 68 A CA 1.140 53.242 52.037 0.108 0.000 0.757 68 A CB 0.148 19.239 19.000 0.152 0.000 0.991 68 A HN 1.430 nan 8.150 nan 0.000 0.503 69 N N 0.830 119.611 118.700 0.134 0.000 2.118 69 N HA 0.319 5.053 4.740 -0.010 0.000 0.226 69 N C -0.567 175.001 175.510 0.096 0.000 1.305 69 N CA -0.052 53.055 53.050 0.095 0.000 0.890 69 N CB 0.096 38.619 38.487 0.060 0.000 1.118 69 N HN 0.488 nan 8.380 nan 0.000 0.511 73 S N 4.617 120.425 115.700 0.179 0.000 2.489 73 S HA 0.720 5.184 4.470 -0.010 0.000 0.291 73 S C -0.366 174.366 174.600 0.221 0.000 1.151 73 S CA -0.648 57.667 58.200 0.191 0.000 1.082 73 S CB 2.100 65.358 63.200 0.098 0.000 1.019 73 S HN 0.310 nan 8.310 nan 0.000 0.492 74 V N 4.630 124.729 119.914 0.308 0.000 2.380 74 V HA 0.347 4.461 4.120 -0.010 0.000 0.286 74 V C 0.284 176.527 176.094 0.248 0.000 1.015 74 V CA -0.808 61.637 62.300 0.242 0.000 0.834 74 V CB 0.716 32.711 31.823 0.287 0.000 1.009 74 V HN 0.969 nan 8.190 nan 0.000 0.428 75 N N 3.467 122.235 118.700 0.113 0.000 1.211 75 N HA -0.324 4.410 4.740 -0.010 0.000 0.135 75 N C 1.645 177.166 175.510 0.018 0.000 0.603 75 N CA 2.121 55.210 53.050 0.065 0.000 0.964 75 N CB -0.578 37.953 38.487 0.074 0.000 1.307 75 N HN 0.889 nan 8.380 nan 0.000 0.501 76 Q N 1.061 120.801 119.800 -0.100 0.000 2.472 76 Q HA 0.054 4.388 4.340 -0.010 0.000 0.208 76 Q C -0.110 175.619 176.000 -0.452 0.000 0.958 76 Q CA 0.858 56.469 55.803 -0.319 0.000 0.932 76 Q CB -0.155 28.291 28.738 -0.487 0.000 1.007 76 Q HN 0.564 nan 8.270 nan 0.000 0.508 77 F N 1.821 121.722 119.950 -0.082 0.000 2.399 77 F HA 0.399 4.921 4.527 -0.009 0.000 0.334 77 F C 0.062 175.722 175.800 -0.232 0.000 1.097 77 F CA -0.954 56.910 58.000 -0.228 0.000 1.076 77 F CB 1.351 40.223 39.000 -0.214 0.000 1.162 77 F HN -0.112 nan 8.300 nan 0.000 0.495 78 E N 2.448 122.527 120.200 -0.201 0.000 2.210 78 E HA 0.514 4.858 4.350 -0.010 0.000 0.266 78 E C -1.517 174.831 176.600 -0.420 0.000 0.883 78 E CA -0.472 55.824 56.400 -0.173 0.000 0.761 78 E CB 1.522 31.221 29.700 -0.002 0.000 1.156 78 E HN 0.280 nan 8.360 nan 0.000 0.412 79 F N 1.910 121.798 119.950 -0.104 0.000 2.482 79 F HA 0.428 4.950 4.527 -0.007 0.000 0.331 79 F C -0.697 174.923 175.800 -0.300 0.000 1.115 79 F CA -0.832 57.088 58.000 -0.133 0.000 0.955 79 F CB 1.052 40.016 39.000 -0.060 0.000 1.136 79 F HN 0.392 nan 8.300 nan 0.000 0.452 80 Y N 3.157 123.490 120.300 0.054 0.000 2.334 80 Y HA 0.518 5.063 4.550 -0.010 0.000 0.336 80 Y C -0.751 175.109 175.900 -0.065 0.000 0.960 80 Y CA -0.887 57.263 58.100 0.083 0.000 1.164 80 Y CB 0.935 39.468 38.460 0.122 0.000 1.155 80 Y HN 0.393 nan 8.280 nan 0.000 0.478 81 F N 2.145 122.244 119.950 0.247 0.000 2.492 81 F HA 0.528 5.050 4.527 -0.009 0.000 0.327 81 F C 0.261 176.143 175.800 0.136 0.000 1.079 81 F CA -1.103 57.002 58.000 0.175 0.000 0.967 81 F CB 1.569 40.648 39.000 0.132 0.000 1.169 81 F HN 0.266 nan 8.300 nan 0.000 0.472 82 R N 3.938 124.617 120.500 0.298 0.000 2.204 82 R HA 0.395 4.729 4.340 -0.010 0.000 0.341 82 R C -1.116 175.301 176.300 0.195 0.000 1.035 82 R CA -0.528 55.689 56.100 0.194 0.000 0.887 82 R CB 0.148 30.517 30.300 0.116 0.000 1.114 82 R HN 0.500 nan 8.270 nan 0.000 0.473 83 I N 4.503 125.167 120.570 0.155 0.000 2.379 83 I HA 0.118 4.282 4.170 -0.010 0.000 0.290 83 I C 0.304 176.469 176.117 0.081 0.000 1.063 83 I CA 0.159 61.524 61.300 0.109 0.000 1.351 83 I CB 0.932 38.982 38.000 0.083 0.000 1.410 83 I HN 0.613 nan 8.210 nan 0.000 0.505 84 E N 5.455 125.699 120.200 0.073 0.000 2.191 84 E HA 0.537 4.881 4.350 -0.010 0.000 0.278 84 E C -0.525 176.101 176.600 0.043 0.000 0.972 84 E CA -0.627 55.805 56.400 0.054 0.000 0.804 84 E CB 2.518 32.249 29.700 0.052 0.000 1.110 84 E HN 0.491 nan 8.360 nan 0.000 0.394 85 V N -0.228 119.707 119.914 0.036 0.000 3.046 85 V HA 0.305 4.419 4.120 -0.010 0.000 0.316 85 V C 0.755 176.863 176.094 0.022 0.000 1.104 85 V CA -0.670 61.648 62.300 0.030 0.000 1.006 85 V CB 1.802 33.644 31.823 0.032 0.000 1.058 85 V HN 0.720 nan 8.190 nan 0.000 0.440 86 E N 1.995 122.206 120.200 0.018 0.000 2.150 86 E HA 0.172 4.516 4.350 -0.010 0.000 0.193 86 E C 1.348 177.956 176.600 0.013 0.000 0.985 86 E CA 0.886 57.294 56.400 0.014 0.000 0.814 86 E CB -0.294 29.412 29.700 0.010 0.000 0.752 86 E HN 1.316 nan 8.360 nan 0.000 0.466 87 G N 0.000 108.808 108.800 0.014 0.000 5.446 87 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 87 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 87 G CA 0.000 45.107 45.100 0.012 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925