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 1aba_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKVYGYDSN IHKCGPCDNA KRLLTVKKQP FEFINIMPEK GVFDDEKIAE DATA SEQUENCE LLTKLGRDTQ IGLTMPQVFA PDGSHIGGFD QLREYFK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.680 32.600 0.134 0.000 1.302 2 F N 1.753 121.813 119.950 0.184 0.000 2.450 2 F HA 0.363 4.890 4.527 -0.000 0.000 0.339 2 F C 0.533 176.457 175.800 0.207 0.000 1.146 2 F CA 0.369 58.481 58.000 0.186 0.000 1.267 2 F CB 0.627 39.748 39.000 0.203 0.000 1.178 2 F HN 0.218 nan 8.300 nan 0.000 0.585 3 K N 1.847 122.468 120.400 0.369 0.000 2.323 3 K HA 0.598 4.918 4.320 -0.000 0.000 0.259 3 K C -1.554 175.222 176.600 0.293 0.000 0.947 3 K CA -0.728 55.710 56.287 0.252 0.000 0.819 3 K CB 2.240 34.833 32.500 0.155 0.000 1.109 3 K HN 0.282 nan 8.250 nan 0.000 0.429 4 V N 4.342 124.340 119.914 0.140 0.000 2.376 4 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 4 V C -1.064 174.874 176.094 -0.260 0.000 1.015 4 V CA -0.955 61.406 62.300 0.102 0.000 0.834 4 V CB 0.441 32.379 31.823 0.191 0.000 1.001 4 V HN 0.597 nan 8.190 nan 0.000 0.428 5 Y N 3.195 123.420 120.300 -0.125 0.000 2.313 5 Y HA 0.773 5.323 4.550 -0.000 0.000 0.332 5 Y C 0.926 176.621 175.900 -0.342 0.000 1.071 5 Y CA 0.619 58.550 58.100 -0.282 0.000 1.169 5 Y CB 1.849 40.256 38.460 -0.089 0.000 1.192 5 Y HN 0.822 nan 8.280 nan 0.000 0.487 6 G N 1.135 109.686 108.800 -0.415 0.000 2.500 6 G HA2 0.361 4.321 3.960 -0.000 0.000 0.299 6 G HA3 0.361 4.321 3.960 -0.000 0.000 0.299 6 G C -2.284 172.540 174.900 -0.127 0.000 1.242 6 G CA -0.814 44.183 45.100 -0.172 0.000 0.859 6 G HN 0.283 nan 8.290 nan 0.000 0.481 7 Y N 0.343 120.864 120.300 0.369 0.000 2.446 7 Y HA 0.525 5.075 4.550 -0.000 0.000 0.338 7 Y C -0.170 175.953 175.900 0.372 0.000 1.055 7 Y CA -0.843 57.436 58.100 0.299 0.000 1.101 7 Y CB 1.909 40.493 38.460 0.207 0.000 1.221 7 Y HN 0.413 nan 8.280 nan 0.000 0.460 8 D N 0.598 121.261 120.400 0.439 0.000 2.343 8 D HA 0.067 4.707 4.640 -0.000 0.000 0.255 8 D C 0.433 176.832 176.300 0.165 0.000 1.187 8 D CA 0.388 54.516 54.000 0.214 0.000 0.875 8 D CB 1.421 42.321 40.800 0.167 0.000 1.136 8 D HN 0.584 nan 8.370 nan 0.000 0.469 9 S N 3.289 119.037 115.700 0.078 0.000 2.474 9 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 9 S C 1.512 176.122 174.600 0.017 0.000 0.997 9 S CA 0.137 58.367 58.200 0.050 0.000 0.949 9 S CB -0.022 63.181 63.200 0.005 0.000 0.766 9 S HN 0.541 nan 8.310 nan 0.000 0.517 10 N N 1.404 120.113 118.700 0.015 0.000 2.309 10 N HA 0.042 4.782 4.740 -0.000 0.000 0.182 10 N C 1.428 176.947 175.510 0.015 0.000 1.018 10 N CA 0.999 54.053 53.050 0.006 0.000 0.876 10 N CB -0.100 38.390 38.487 0.005 0.000 0.972 10 N HN 0.440 nan 8.380 nan 0.000 0.434 11 I N -1.512 119.086 120.570 0.046 0.000 2.729 11 I HA -0.018 4.152 4.170 -0.000 0.000 0.256 11 I C 0.258 176.412 176.117 0.061 0.000 1.115 11 I CA 0.338 61.667 61.300 0.049 0.000 1.446 11 I CB 0.235 38.277 38.000 0.070 0.000 1.176 11 I HN 0.019 nan 8.210 nan 0.000 0.446 12 H N 1.391 120.423 119.070 -0.064 0.000 3.108 12 H HA 0.311 4.866 4.556 -0.000 0.000 0.329 12 H C -0.743 174.498 175.328 -0.145 0.000 0.978 12 H CA -0.744 55.192 56.048 -0.187 0.000 1.413 12 H CB 0.902 30.415 29.762 -0.415 0.000 1.670 12 H HN -0.162 nan 8.280 nan 0.000 0.512 13 K N 3.580 123.853 120.400 -0.212 0.000 2.472 13 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 13 K C -0.767 175.826 176.600 -0.011 0.000 1.028 13 K CA 0.358 56.585 56.287 -0.101 0.000 1.045 13 K CB 0.289 32.704 32.500 -0.141 0.000 0.902 13 K HN 0.485 nan 8.250 nan 0.000 0.478 14 C N 3.762 123.109 119.300 0.078 0.000 3.233 14 C HA 0.289 4.749 4.460 -0.000 0.000 0.299 14 C C 1.604 176.636 174.990 0.069 0.000 1.060 14 C CA -0.683 58.427 59.018 0.153 0.000 1.382 14 C CB -0.556 27.401 27.740 0.361 0.000 1.828 14 C HN 1.014 nan 8.230 nan 0.000 0.530 15 G N 4.528 113.338 108.800 0.017 0.000 2.446 15 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 15 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 15 G C -0.569 174.272 174.900 -0.098 0.000 1.168 15 G CA 1.437 46.512 45.100 -0.042 0.000 0.771 15 G HN 0.569 nan 8.290 nan 0.000 0.551 16 P HA -0.065 nan 4.420 nan 0.000 0.216 16 P C 1.910 179.139 177.300 -0.119 0.000 1.150 16 P CA 1.147 64.186 63.100 -0.101 0.000 0.843 16 P CB -0.149 31.601 31.700 0.083 0.000 0.787 17 C N -0.615 118.701 119.300 0.028 0.000 2.432 17 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 17 C C 2.348 177.306 174.990 -0.054 0.000 1.249 17 C CA 1.084 60.161 59.018 0.100 0.000 1.725 17 C CB -1.690 26.207 27.740 0.261 0.000 2.028 17 C HN 0.296 nan 8.230 nan 0.000 0.477 18 D N 1.038 121.366 120.400 -0.120 0.000 2.144 18 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 18 D C 1.808 177.950 176.300 -0.262 0.000 0.978 18 D CA 1.085 54.974 54.000 -0.185 0.000 0.833 18 D CB -0.669 40.044 40.800 -0.145 0.000 0.961 18 D HN 0.455 nan 8.370 nan 0.000 0.470 19 N N 1.007 119.465 118.700 -0.403 0.000 2.166 19 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 19 N C 1.769 176.908 175.510 -0.618 0.000 1.019 19 N CA 1.224 53.876 53.050 -0.662 0.000 0.856 19 N CB -0.398 37.334 38.487 -1.260 0.000 0.993 19 N HN 0.136 nan 8.380 nan 0.000 0.426 20 A N 1.559 124.100 122.820 -0.465 0.000 1.877 20 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 20 A C 2.126 179.591 177.584 -0.198 0.000 1.186 20 A CA 1.433 53.452 52.037 -0.030 0.000 0.620 20 A CB -0.392 18.649 19.000 0.067 0.000 0.822 20 A HN 0.249 nan 8.150 nan 0.000 0.443 21 K N -0.787 119.411 120.400 -0.337 0.000 2.032 21 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 21 K C 2.307 178.718 176.600 -0.315 0.000 1.048 21 K CA 1.712 57.645 56.287 -0.591 0.000 0.927 21 K CB -0.198 32.050 32.500 -0.420 0.000 0.712 21 K HN 0.331 nan 8.250 nan 0.000 0.441 22 R N 0.637 121.030 120.500 -0.179 0.000 2.115 22 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 22 R C 2.258 178.523 176.300 -0.058 0.000 1.111 22 R CA 0.699 56.747 56.100 -0.087 0.000 0.976 22 R CB -0.293 29.956 30.300 -0.084 0.000 0.870 22 R HN 0.090 nan 8.270 nan 0.000 0.445 23 L N 0.634 121.836 121.223 -0.034 0.000 2.046 23 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 23 L C 1.689 178.494 176.870 -0.109 0.000 1.077 23 L CA 1.690 56.535 54.840 0.008 0.000 0.747 23 L CB -0.319 41.875 42.059 0.225 0.000 0.896 23 L HN 0.158 nan 8.230 nan 0.000 0.432 24 L N -1.298 119.847 121.223 -0.130 0.000 2.083 24 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 24 L C 2.326 179.192 176.870 -0.008 0.000 1.083 24 L CA 1.634 56.389 54.840 -0.142 0.000 0.752 24 L CB -1.055 40.885 42.059 -0.197 0.000 0.899 24 L HN 0.258 nan 8.230 nan 0.000 0.433 25 T N -0.616 113.981 114.554 0.072 0.000 2.708 25 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 25 T C 1.985 176.687 174.700 0.004 0.000 1.037 25 T CA 1.352 63.513 62.100 0.101 0.000 1.146 25 T CB -0.203 68.737 68.868 0.121 0.000 0.865 25 T HN 0.055 nan 8.240 nan 0.000 0.435 26 V N 1.437 121.325 119.914 -0.042 0.000 2.490 26 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 26 V C 2.194 178.220 176.094 -0.113 0.000 1.061 26 V CA 1.276 63.537 62.300 -0.065 0.000 1.064 26 V CB -0.387 31.398 31.823 -0.064 0.000 0.670 26 V HN 0.341 nan 8.190 nan 0.000 0.461 27 K N 0.028 120.306 120.400 -0.204 0.000 2.487 27 K HA 0.078 4.397 4.320 -0.000 0.000 0.192 27 K C 0.625 177.146 176.600 -0.131 0.000 1.027 27 K CA -0.036 56.081 56.287 -0.284 0.000 1.054 27 K CB -0.269 31.811 32.500 -0.700 0.000 0.824 27 K HN 0.491 nan 8.250 nan 0.000 0.510 28 K N 1.356 121.726 120.400 -0.050 0.000 3.096 28 K HA -0.164 4.155 4.320 -0.000 0.000 0.266 28 K C -0.529 176.113 176.600 0.070 0.000 1.043 28 K CA 0.519 56.816 56.287 0.017 0.000 0.758 28 K CB -0.910 31.599 32.500 0.014 0.000 1.260 28 K HN 0.127 nan 8.250 nan 0.000 0.481 29 Q N 0.465 120.322 119.800 0.096 0.000 2.348 29 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 29 Q C -2.333 173.835 176.000 0.279 0.000 0.998 29 Q CA -2.124 53.806 55.803 0.213 0.000 0.831 29 Q CB 1.502 30.339 28.738 0.166 0.000 1.251 29 Q HN 0.059 nan 8.270 nan 0.000 0.456 30 P HA 0.160 nan 4.420 nan 0.000 0.268 30 P C -0.817 176.668 177.300 0.308 0.000 1.205 30 P CA 0.075 63.267 63.100 0.153 0.000 0.771 30 P CB 0.210 31.968 31.700 0.098 0.000 0.858 31 F N -1.279 118.771 119.950 0.166 0.000 2.643 31 F HA 0.681 5.207 4.527 -0.000 0.000 0.314 31 F C -0.775 175.111 175.800 0.142 0.000 1.096 31 F CA -1.531 56.589 58.000 0.199 0.000 0.953 31 F CB 1.733 40.850 39.000 0.194 0.000 1.345 31 F HN 0.269 nan 8.300 nan 0.000 0.468 32 E N 1.713 122.099 120.200 0.311 0.000 2.187 32 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 32 E C -2.165 174.636 176.600 0.335 0.000 0.896 32 E CA -0.781 55.732 56.400 0.188 0.000 0.766 32 E CB 1.752 31.497 29.700 0.075 0.000 1.142 32 E HN 0.654 nan 8.360 nan 0.000 0.408 33 F N 5.386 125.448 119.950 0.187 0.000 2.436 33 F HA 0.493 5.020 4.527 -0.000 0.000 0.340 33 F C -0.885 174.904 175.800 -0.018 0.000 1.113 33 F CA -0.690 57.388 58.000 0.131 0.000 1.022 33 F CB 0.798 39.925 39.000 0.211 0.000 1.128 33 F HN 0.397 nan 8.300 nan 0.000 0.466 34 I N 5.731 125.876 120.570 -0.709 0.000 2.382 34 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 34 I C -0.704 175.059 176.117 -0.589 0.000 1.007 34 I CA -0.849 60.129 61.300 -0.537 0.000 1.142 34 I CB 1.286 38.829 38.000 -0.762 0.000 1.289 34 I HN 0.520 nan 8.210 nan 0.000 0.453 35 N N 6.964 125.547 118.700 -0.195 0.000 2.422 35 N HA 0.224 4.963 4.740 -0.000 0.000 0.264 35 N C 0.646 176.149 175.510 -0.012 0.000 1.063 35 N CA -0.320 52.723 53.050 -0.011 0.000 0.959 35 N CB 0.968 39.584 38.487 0.214 0.000 1.087 35 N HN 0.641 nan 8.380 nan 0.000 0.483 36 I N 0.520 121.069 120.570 -0.034 0.000 3.793 36 I HA 0.297 4.467 4.170 -0.000 0.000 0.315 36 I C 0.496 176.671 176.117 0.096 0.000 1.275 36 I CA 0.277 61.603 61.300 0.044 0.000 1.214 36 I CB 0.060 38.082 38.000 0.037 0.000 1.018 36 I HN 0.384 nan 8.210 nan 0.000 0.439 37 M N 3.542 123.178 119.600 0.060 0.000 1.998 37 M HA 0.422 4.901 4.480 -0.000 0.000 0.289 37 M C -2.138 174.169 176.300 0.012 0.000 0.886 37 M CA -1.904 53.369 55.300 -0.045 0.000 0.853 37 M CB 1.363 33.913 32.600 -0.083 0.000 1.462 37 M HN -0.176 nan 8.290 nan 0.000 0.375 38 P HA -0.115 nan 4.420 nan 0.000 0.220 38 P C -0.559 176.751 177.300 0.017 0.000 1.148 38 P CA 1.243 64.362 63.100 0.032 0.000 0.803 38 P CB 0.164 31.883 31.700 0.031 0.000 0.782 39 E N -1.917 118.276 120.200 -0.012 0.000 2.430 39 E HA 0.428 4.778 4.350 -0.000 0.000 0.279 39 E C -1.103 175.470 176.600 -0.045 0.000 1.003 39 E CA -1.357 55.035 56.400 -0.013 0.000 0.801 39 E CB 0.697 30.394 29.700 -0.005 0.000 1.313 39 E HN -0.415 nan 8.360 nan 0.000 0.459 40 K N 0.404 120.787 120.400 -0.029 0.000 2.437 40 K HA 0.191 4.510 4.320 -0.000 0.000 0.277 40 K C 0.953 177.519 176.600 -0.056 0.000 1.073 40 K CA 2.041 58.307 56.287 -0.036 0.000 1.105 40 K CB -0.193 32.298 32.500 -0.015 0.000 0.881 40 K HN 0.836 nan 8.250 nan 0.000 0.475 41 G N 1.868 110.607 108.800 -0.102 0.000 2.168 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 41 G C -0.236 174.597 174.900 -0.112 0.000 0.977 41 G CA 0.242 45.284 45.100 -0.096 0.000 0.659 41 G HN 0.470 nan 8.290 nan 0.000 0.533 42 V N 1.050 120.864 119.914 -0.166 0.000 2.378 42 V HA 0.643 4.762 4.120 -0.000 0.000 0.288 42 V C 0.021 176.014 176.094 -0.168 0.000 1.016 42 V CA -0.960 61.291 62.300 -0.083 0.000 0.840 42 V CB 1.070 32.880 31.823 -0.023 0.000 0.994 42 V HN 0.209 nan 8.190 nan 0.000 0.431 43 F N 2.313 122.289 119.950 0.043 0.000 2.375 43 F HA 0.358 4.885 4.527 -0.000 0.000 0.333 43 F C 0.808 176.625 175.800 0.028 0.000 1.104 43 F CA -0.354 57.670 58.000 0.040 0.000 1.149 43 F CB 0.847 39.865 39.000 0.031 0.000 1.190 43 F HN 0.407 nan 8.300 nan 0.000 0.533 44 D N 2.344 122.886 120.400 0.236 0.000 2.441 44 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 44 D C 0.340 176.715 176.300 0.125 0.000 1.156 44 D CA -0.077 54.005 54.000 0.137 0.000 0.896 44 D CB 0.505 41.363 40.800 0.096 0.000 1.028 44 D HN 0.434 nan 8.370 nan 0.000 0.509 45 D N 2.631 123.089 120.400 0.097 0.000 2.219 45 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 45 D C 1.462 177.776 176.300 0.024 0.000 0.970 45 D CA 0.769 54.798 54.000 0.049 0.000 0.851 45 D CB 0.354 41.176 40.800 0.037 0.000 0.943 45 D HN 0.555 nan 8.370 nan 0.000 0.488 46 E N 0.239 120.457 120.200 0.031 0.000 2.072 46 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 46 E C 1.839 178.453 176.600 0.024 0.000 0.985 46 E CA 0.877 57.288 56.400 0.019 0.000 0.801 46 E CB 0.280 29.992 29.700 0.021 0.000 0.750 46 E HN -0.017 nan 8.360 nan 0.000 0.452 47 K N 0.117 120.546 120.400 0.048 0.000 2.103 47 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 47 K C 2.119 178.746 176.600 0.044 0.000 1.052 47 K CA 0.789 57.125 56.287 0.082 0.000 0.945 47 K CB -0.160 32.407 32.500 0.112 0.000 0.722 47 K HN 0.273 nan 8.250 nan 0.000 0.443 48 I N 1.066 121.642 120.570 0.011 0.000 2.252 48 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 48 I C 2.456 178.521 176.117 -0.085 0.000 1.102 48 I CA 1.044 62.310 61.300 -0.057 0.000 1.385 48 I CB -0.417 37.539 38.000 -0.073 0.000 1.064 48 I HN 0.019 nan 8.210 nan 0.000 0.414 49 A N 0.458 123.244 122.820 -0.057 0.000 1.908 49 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 49 A C 2.337 179.873 177.584 -0.079 0.000 1.181 49 A CA 2.067 54.066 52.037 -0.063 0.000 0.627 49 A CB -0.679 18.297 19.000 -0.039 0.000 0.818 49 A HN 0.536 nan 8.150 nan 0.000 0.445 50 E N -0.592 119.569 120.200 -0.066 0.000 2.077 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 50 E C 1.909 178.397 176.600 -0.187 0.000 0.989 50 E CA 1.367 57.719 56.400 -0.080 0.000 0.800 50 E CB -0.212 29.485 29.700 -0.006 0.000 0.746 50 E HN 0.435 nan 8.360 nan 0.000 0.452 51 L N 1.067 122.118 121.223 -0.286 0.000 2.017 51 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 51 L C 2.209 178.912 176.870 -0.279 0.000 1.073 51 L CA 1.565 56.108 54.840 -0.494 0.000 0.745 51 L CB -0.474 41.237 42.059 -0.581 0.000 0.894 51 L HN 0.239 nan 8.230 nan 0.000 0.432 52 L N -1.258 119.850 121.223 -0.191 0.000 2.083 52 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 52 L C 2.319 179.117 176.870 -0.120 0.000 1.083 52 L CA 1.647 56.404 54.840 -0.139 0.000 0.752 52 L CB -1.117 40.877 42.059 -0.109 0.000 0.899 52 L HN 0.295 nan 8.230 nan 0.000 0.433 53 T N -0.450 114.032 114.554 -0.119 0.000 2.708 53 T HA -0.186 4.163 4.350 -0.000 0.000 0.266 53 T C 1.933 176.569 174.700 -0.106 0.000 1.037 53 T CA 1.237 63.279 62.100 -0.098 0.000 1.146 53 T CB -0.078 68.737 68.868 -0.089 0.000 0.865 53 T HN 0.279 nan 8.240 nan 0.000 0.435 54 K N 0.636 120.940 120.400 -0.159 0.000 2.097 54 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 54 K C 2.146 178.723 176.600 -0.038 0.000 1.049 54 K CA 0.955 57.139 56.287 -0.171 0.000 0.933 54 K CB -0.275 31.956 32.500 -0.447 0.000 0.717 54 K HN 0.312 nan 8.250 nan 0.000 0.442 55 L N -0.310 120.875 121.223 -0.064 0.000 2.395 55 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 55 L C 1.104 177.922 176.870 -0.086 0.000 1.130 55 L CA 0.556 55.331 54.840 -0.110 0.000 0.826 55 L CB -0.285 41.661 42.059 -0.188 0.000 0.941 55 L HN 0.431 nan 8.230 nan 0.000 0.451 56 G N 0.808 109.567 108.800 -0.068 0.000 2.198 56 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 56 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 56 G C 0.077 174.943 174.900 -0.056 0.000 1.042 56 G CA -0.161 44.908 45.100 -0.052 0.000 0.791 56 G HN 0.187 nan 8.290 nan 0.000 0.502 57 R N -0.380 120.078 120.500 -0.069 0.000 2.604 57 R HA 0.465 4.805 4.340 -0.000 0.000 0.287 57 R C -0.002 176.264 176.300 -0.058 0.000 0.970 57 R CA -0.774 55.288 56.100 -0.064 0.000 0.946 57 R CB 1.226 31.480 30.300 -0.077 0.000 1.127 57 R HN 0.073 nan 8.270 nan 0.000 0.473 58 D N 0.107 120.479 120.400 -0.047 0.000 2.389 58 D HA 0.014 4.653 4.640 -0.000 0.000 0.206 58 D C 0.575 176.849 176.300 -0.045 0.000 1.055 58 D CA 0.786 54.760 54.000 -0.043 0.000 0.856 58 D CB 0.757 41.536 40.800 -0.034 0.000 0.957 58 D HN 0.599 nan 8.370 nan 0.000 0.509 59 T N -2.951 111.575 114.554 -0.046 0.000 2.887 59 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 59 T C 0.377 175.044 174.700 -0.054 0.000 1.087 59 T CA -0.673 61.400 62.100 -0.046 0.000 1.009 59 T CB 2.091 70.938 68.868 -0.035 0.000 1.203 59 T HN -0.266 nan 8.240 nan 0.000 0.518 60 Q N 0.079 119.845 119.800 -0.057 0.000 2.219 60 Q HA 0.298 4.638 4.340 -0.000 0.000 0.209 60 Q C 0.127 176.101 176.000 -0.044 0.000 0.854 60 Q CA -0.418 55.348 55.803 -0.063 0.000 0.960 60 Q CB 0.277 28.964 28.738 -0.085 0.000 1.116 60 Q HN 0.572 nan 8.270 nan 0.000 0.500 61 I N 1.352 121.902 120.570 -0.033 0.000 2.742 61 I HA -0.067 4.103 4.170 -0.000 0.000 0.287 61 I C 1.439 177.549 176.117 -0.012 0.000 1.186 61 I CA 1.386 62.675 61.300 -0.019 0.000 1.417 61 I CB -0.480 37.510 38.000 -0.016 0.000 1.377 61 I HN 0.513 nan 8.210 nan 0.000 0.556 62 G N 5.638 114.437 108.800 -0.001 0.000 2.184 62 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 62 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 62 G C 0.359 175.268 174.900 0.014 0.000 0.975 62 G CA -0.282 44.824 45.100 0.010 0.000 0.642 62 G HN 0.518 nan 8.290 nan 0.000 0.536 63 L N 2.226 123.451 121.223 0.003 0.000 2.418 63 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 63 L C 1.234 178.125 176.870 0.034 0.000 1.135 63 L CA 0.664 55.506 54.840 0.005 0.000 0.870 63 L CB 0.812 42.854 42.059 -0.028 0.000 1.154 63 L HN 0.432 nan 8.230 nan 0.000 0.462 64 T N 1.195 115.782 114.554 0.055 0.000 2.930 64 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 64 T C -0.229 174.529 174.700 0.097 0.000 1.052 64 T CA -1.185 60.973 62.100 0.097 0.000 1.017 64 T CB 1.954 70.886 68.868 0.105 0.000 1.137 64 T HN 0.184 nan 8.240 nan 0.000 0.511 65 M N 2.720 122.406 119.600 0.142 0.000 2.318 65 M HA 0.464 4.944 4.480 -0.000 0.000 0.347 65 M C -2.266 174.135 176.300 0.168 0.000 1.175 65 M CA -2.849 52.521 55.300 0.117 0.000 1.075 65 M CB 0.909 33.535 32.600 0.044 0.000 1.614 65 M HN 0.584 nan 8.290 nan 0.000 0.456 66 P HA 0.272 nan 4.420 nan 0.000 0.278 66 P C -1.239 176.131 177.300 0.116 0.000 1.266 66 P CA -0.388 62.795 63.100 0.138 0.000 0.807 66 P CB 1.071 32.874 31.700 0.172 0.000 1.094 67 Q N 0.215 120.098 119.800 0.139 0.000 2.310 67 Q HA 0.466 4.806 4.340 -0.000 0.000 0.270 67 Q C -0.903 175.202 176.000 0.175 0.000 1.025 67 Q CA -0.766 55.112 55.803 0.125 0.000 0.772 67 Q CB 2.235 31.052 28.738 0.130 0.000 1.253 67 Q HN 0.206 nan 8.270 nan 0.000 0.450 68 V N 3.234 123.126 119.914 -0.037 0.000 2.581 68 V HA 0.596 4.716 4.120 -0.000 0.000 0.303 68 V C -0.633 175.286 176.094 -0.293 0.000 1.041 68 V CA -0.636 61.667 62.300 0.005 0.000 0.907 68 V CB 1.298 33.116 31.823 -0.008 0.000 0.994 68 V HN 0.540 nan 8.190 nan 0.000 0.442 69 F N 1.791 121.831 119.950 0.149 0.000 2.520 69 F HA 0.781 5.307 4.527 -0.000 0.000 0.322 69 F C 0.632 176.403 175.800 -0.048 0.000 1.103 69 F CA -0.587 57.456 58.000 0.071 0.000 0.926 69 F CB 1.774 40.846 39.000 0.121 0.000 1.154 69 F HN 0.622 nan 8.300 nan 0.000 0.453 70 A N 3.715 126.479 122.820 -0.094 0.000 2.327 70 A HA 0.408 4.728 4.320 -0.000 0.000 0.255 70 A C -1.750 175.580 177.584 -0.423 0.000 1.099 70 A CA -1.097 50.643 52.037 -0.495 0.000 0.801 70 A CB -0.102 18.711 19.000 -0.312 0.000 1.062 70 A HN 0.624 nan 8.150 nan 0.000 0.496 71 P HA -0.160 nan 4.420 nan 0.000 0.217 71 P C 0.376 177.601 177.300 -0.124 0.000 1.148 71 P CA 1.743 64.663 63.100 -0.300 0.000 0.828 71 P CB -0.036 31.506 31.700 -0.262 0.000 0.783 72 D N -2.234 118.111 120.400 -0.093 0.000 2.349 72 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 72 D C 1.423 177.724 176.300 0.001 0.000 1.029 72 D CA 0.646 54.629 54.000 -0.029 0.000 0.879 72 D CB -0.943 39.852 40.800 -0.009 0.000 0.906 72 D HN 0.233 nan 8.370 nan 0.000 0.528 73 G N 0.007 108.818 108.800 0.018 0.000 2.195 73 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 73 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 73 G C 0.431 175.449 174.900 0.197 0.000 0.984 73 G CA 0.302 45.452 45.100 0.083 0.000 0.633 73 G HN 0.819 nan 8.290 nan 0.000 0.525 74 S N 0.111 115.893 115.700 0.137 0.000 2.585 74 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 74 S C 0.242 174.956 174.600 0.189 0.000 1.339 74 S CA -0.151 58.144 58.200 0.159 0.000 1.028 74 S CB 1.082 64.327 63.200 0.075 0.000 0.906 74 S HN 0.588 nan 8.310 nan 0.000 0.528 75 H N 1.841 120.924 119.070 0.022 0.000 2.767 75 H HA 0.271 4.827 4.556 -0.000 0.000 0.316 75 H C 0.395 175.545 175.328 -0.296 0.000 1.059 75 H CA -0.280 55.564 56.048 -0.340 0.000 1.461 75 H CB 0.365 29.974 29.762 -0.255 0.000 1.475 75 H HN 0.691 nan 8.280 nan 0.000 0.531 76 I N 3.735 123.833 120.570 -0.788 0.000 2.685 76 I HA 0.156 4.326 4.170 -0.000 0.000 0.251 76 I C 1.482 177.126 176.117 -0.788 0.000 1.102 76 I CA 1.026 61.957 61.300 -0.616 0.000 1.442 76 I CB 0.209 37.913 38.000 -0.494 0.000 1.194 76 I HN 0.874 nan 8.210 nan 0.000 0.448 77 G N -0.101 108.123 108.800 -0.960 0.000 2.250 77 G HA2 0.049 4.008 3.960 -0.000 0.000 0.196 77 G HA3 0.049 4.008 3.960 -0.000 0.000 0.196 77 G C -0.162 174.612 174.900 -0.210 0.000 1.308 77 G CA -0.459 44.307 45.100 -0.557 0.000 1.207 77 G HN 0.469 nan 8.290 nan 0.000 0.505 78 G N -1.398 107.352 108.800 -0.084 0.000 2.509 78 G HA2 0.539 4.499 3.960 -0.000 0.000 0.269 78 G HA3 0.539 4.499 3.960 -0.000 0.000 0.269 78 G C 0.837 175.763 174.900 0.043 0.000 1.416 78 G CA 0.626 45.739 45.100 0.021 0.000 1.052 78 G HN 1.014 nan 8.290 nan 0.000 0.542 79 F N 0.019 119.963 119.950 -0.010 0.000 2.171 79 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 79 F C 2.178 177.976 175.800 -0.004 0.000 1.090 79 F CA 2.034 60.031 58.000 -0.005 0.000 1.293 79 F CB -0.193 38.815 39.000 0.014 0.000 1.013 79 F HN 0.467 nan 8.300 nan 0.000 0.486 80 D N -0.265 120.044 120.400 -0.152 0.000 2.123 80 D HA -0.221 4.418 4.640 -0.000 0.000 0.196 80 D C 1.982 178.150 176.300 -0.220 0.000 0.992 80 D CA 1.480 55.348 54.000 -0.220 0.000 0.833 80 D CB -0.111 40.651 40.800 -0.064 0.000 0.954 80 D HN 0.308 nan 8.370 nan 0.000 0.455 81 Q N -0.579 119.123 119.800 -0.163 0.000 2.167 81 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 81 Q C 1.916 177.815 176.000 -0.168 0.000 0.970 81 Q CA 0.521 56.233 55.803 -0.153 0.000 0.855 81 Q CB -0.244 28.392 28.738 -0.170 0.000 0.911 81 Q HN 0.324 nan 8.270 nan 0.000 0.438 82 L N 0.153 121.247 121.223 -0.215 0.000 2.072 82 L HA -0.082 4.257 4.340 -0.000 0.000 0.205 82 L C 1.985 178.769 176.870 -0.144 0.000 1.079 82 L CA 1.612 56.334 54.840 -0.197 0.000 0.752 82 L CB -0.189 41.801 42.059 -0.114 0.000 0.906 82 L HN 0.033 nan 8.230 nan 0.000 0.436 83 R N -0.461 119.843 120.500 -0.327 0.000 2.096 83 R HA -0.165 4.174 4.340 -0.000 0.000 0.240 83 R C 2.085 178.347 176.300 -0.063 0.000 1.139 83 R CA 1.638 57.598 56.100 -0.232 0.000 0.952 83 R CB -0.296 29.766 30.300 -0.397 0.000 0.854 83 R HN 0.427 nan 8.270 nan 0.000 0.436 84 E N -0.264 119.880 120.200 -0.093 0.000 2.150 84 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 84 E C 1.673 178.257 176.600 -0.026 0.000 0.985 84 E CA 0.885 57.256 56.400 -0.048 0.000 0.814 84 E CB -0.327 29.338 29.700 -0.058 0.000 0.752 84 E HN 0.428 nan 8.360 nan 0.000 0.466 85 Y N 0.147 120.321 120.300 -0.209 0.000 2.256 85 Y HA -0.218 4.331 4.550 -0.000 0.000 0.288 85 Y C 1.570 177.282 175.900 -0.315 0.000 1.155 85 Y CA 1.325 59.242 58.100 -0.305 0.000 1.203 85 Y CB -0.183 38.000 38.460 -0.462 0.000 0.980 85 Y HN -0.097 nan 8.280 nan 0.000 0.530 86 F N 0.527 120.513 119.950 0.060 0.000 2.797 86 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 86 F C 1.133 176.901 175.800 -0.054 0.000 1.130 86 F CA 0.116 58.110 58.000 -0.010 0.000 1.387 86 F CB -0.361 38.668 39.000 0.049 0.000 1.107 86 F HN -0.159 nan 8.300 nan 0.000 0.577 87 K N 0.000 120.439 120.400 0.065 0.000 2.780 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 87 K CA 0.000 56.302 56.287 0.025 0.000 0.838 87 K CB 0.000 32.504 32.500 0.006 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543