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 1n5z_1_A DATA FIRST_RESID 7 DATA SEQUENCE EPIDPSKLEF ARALYDFVPE NPEMEVALKK GDLMAILSKK DPLGRDSDWW DATA SEQUENCE KVRTKNGNIG YIPYNYIEII K 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 7 E HA 0.000 nan 4.350 nan 0.000 0.000 7 E C 0.000 176.584 176.600 -0.027 0.000 0.000 7 E CA 0.000 56.390 56.400 -0.016 0.000 0.000 7 E CB 0.000 29.689 29.700 -0.018 0.000 0.000 8 P HA 0.456 nan 4.420 nan 0.000 0.271 8 P C -1.024 176.254 177.300 -0.036 0.000 1.244 8 P CA -0.444 62.639 63.100 -0.028 0.000 0.793 8 P CB 0.461 32.149 31.700 -0.020 0.000 0.984 9 I N -0.549 119.999 120.570 -0.036 0.000 2.836 9 I HA 0.149 4.319 4.170 -0.000 0.000 0.298 9 I C -1.714 174.383 176.117 -0.033 0.000 1.600 9 I CA -1.054 60.222 61.300 -0.040 0.000 0.972 9 I CB 1.809 39.776 38.000 -0.056 0.000 1.385 9 I HN 0.601 nan 8.210 nan 0.000 0.520 10 D N 6.272 126.655 120.400 -0.028 0.000 2.346 10 D HA 0.311 4.951 4.640 -0.000 0.000 0.260 10 D C -2.140 174.149 176.300 -0.018 0.000 1.252 10 D CA -1.249 52.740 54.000 -0.018 0.000 0.895 10 D CB 0.885 41.677 40.800 -0.012 0.000 1.097 10 D HN 0.284 nan 8.370 nan 0.000 0.489 11 P HA -0.183 nan 4.420 nan 0.000 0.223 11 P C 0.952 178.260 177.300 0.014 0.000 1.140 11 P CA 0.774 63.869 63.100 -0.008 0.000 0.783 11 P CB 0.245 31.947 31.700 0.004 0.000 0.759 12 S N -1.523 114.185 115.700 0.013 0.000 2.503 12 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 12 S C 1.237 175.857 174.600 0.033 0.000 0.999 12 S CA 0.398 58.615 58.200 0.029 0.000 0.914 12 S CB -0.262 62.949 63.200 0.020 0.000 0.782 12 S HN 0.133 nan 8.310 nan 0.000 0.520 13 K N 1.140 121.549 120.400 0.014 0.000 2.493 13 K HA 0.217 4.537 4.320 -0.000 0.000 0.207 13 K C -0.399 176.201 176.600 -0.001 0.000 1.033 13 K CA -0.285 56.007 56.287 0.010 0.000 1.161 13 K CB 0.264 32.759 32.500 -0.008 0.000 0.873 13 K HN 0.209 nan 8.250 nan 0.000 0.491 14 L N 2.224 123.451 121.223 0.006 0.000 2.453 14 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 14 L C -0.209 176.647 176.870 -0.023 0.000 1.182 14 L CA 0.608 55.413 54.840 -0.058 0.000 0.858 14 L CB 0.376 42.377 42.059 -0.098 0.000 1.120 14 L HN 0.094 nan 8.230 nan 0.000 0.474 15 E N 3.803 123.938 120.200 -0.107 0.000 2.204 15 E HA 0.403 4.753 4.350 -0.000 0.000 0.276 15 E C -1.258 175.263 176.600 -0.132 0.000 0.974 15 E CA -0.432 55.964 56.400 -0.007 0.000 0.815 15 E CB 1.193 30.885 29.700 -0.012 0.000 1.119 15 E HN 0.395 nan 8.360 nan 0.000 0.393 16 F N 0.920 120.885 119.950 0.025 0.000 2.523 16 F HA 0.714 5.241 4.527 0.001 0.000 0.329 16 F C 0.357 176.190 175.800 0.056 0.000 1.061 16 F CA -0.600 57.422 58.000 0.036 0.000 0.967 16 F CB 1.705 40.719 39.000 0.024 0.000 1.218 16 F HN 0.463 nan 8.300 nan 0.000 0.480 17 A N 1.729 124.692 122.820 0.239 0.000 2.569 17 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 17 A C -1.406 176.257 177.584 0.131 0.000 1.136 17 A CA -0.873 51.265 52.037 0.168 0.000 0.710 17 A CB 2.075 21.172 19.000 0.163 0.000 1.303 17 A HN 0.775 nan 8.150 nan 0.000 0.413 18 R N 0.141 120.690 120.500 0.081 0.000 2.686 18 R HA 0.658 4.998 4.340 -0.000 0.000 0.283 18 R C -0.519 175.788 176.300 0.013 0.000 0.978 18 R CA -0.321 55.806 56.100 0.044 0.000 0.897 18 R CB 1.910 32.220 30.300 0.016 0.000 1.192 18 R HN 1.199 nan 8.270 nan 0.000 0.457 19 A N 4.721 127.549 122.820 0.014 0.000 2.454 19 A HA 0.213 4.533 4.320 -0.000 0.000 0.260 19 A C 0.779 178.292 177.584 -0.117 0.000 1.106 19 A CA -0.278 51.760 52.037 0.003 0.000 0.780 19 A CB 0.164 19.199 19.000 0.058 0.000 1.044 19 A HN 0.883 nan 8.150 nan 0.000 0.498 20 L N 1.469 122.540 121.223 -0.253 0.000 2.307 20 L HA 0.106 4.446 4.340 -0.000 0.000 0.211 20 L C -0.267 175.960 176.870 -1.072 0.000 1.099 20 L CA 0.751 55.167 54.840 -0.707 0.000 0.816 20 L CB -0.317 41.148 42.059 -0.990 0.000 0.952 20 L HN 0.795 nan 8.230 nan 0.000 0.455 21 Y N -2.389 117.887 120.300 -0.041 0.000 2.644 21 Y HA 0.333 4.883 4.550 0.001 0.000 0.338 21 Y C -0.392 175.597 175.900 0.149 0.000 1.119 21 Y CA -1.871 56.226 58.100 -0.005 0.000 1.060 21 Y CB 0.459 38.822 38.460 -0.161 0.000 1.294 21 Y HN -0.230 nan 8.280 nan 0.000 0.472 22 D N 1.116 121.712 120.400 0.327 0.000 2.399 22 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 22 D C -1.192 175.377 176.300 0.448 0.000 1.133 22 D CA 0.718 54.891 54.000 0.289 0.000 0.890 22 D CB 0.735 41.649 40.800 0.189 0.000 1.201 22 D HN 0.370 nan 8.370 nan 0.000 0.432 23 F N 1.628 121.682 119.950 0.173 0.000 2.573 23 F HA 0.328 4.854 4.527 -0.001 0.000 0.316 23 F C -1.472 174.364 175.800 0.061 0.000 1.148 23 F CA -0.910 57.150 58.000 0.101 0.000 0.940 23 F CB 1.208 40.218 39.000 0.016 0.000 1.214 23 F HN 0.016 nan 8.300 nan 0.000 0.448 24 V N 7.547 127.129 119.914 -0.553 0.000 2.350 24 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 24 V C -2.153 173.379 176.094 -0.938 0.000 1.028 24 V CA -1.908 60.037 62.300 -0.592 0.000 0.860 24 V CB 1.188 32.867 31.823 -0.239 0.000 0.990 24 V HN 0.612 nan 8.190 nan 0.000 0.453 25 P HA 0.123 nan 4.420 nan 0.000 0.267 25 P C 0.654 177.815 177.300 -0.231 0.000 1.209 25 P CA 0.117 62.928 63.100 -0.481 0.000 0.763 25 P CB 0.635 32.207 31.700 -0.213 0.000 0.816 26 E N 1.605 121.738 120.200 -0.112 0.000 2.230 26 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 26 E C 0.374 176.940 176.600 -0.057 0.000 0.987 26 E CA 0.857 57.222 56.400 -0.059 0.000 0.841 26 E CB 0.136 29.831 29.700 -0.010 0.000 0.783 26 E HN 0.367 nan 8.360 nan 0.000 0.481 27 N N 0.682 119.349 118.700 -0.055 0.000 2.623 27 N HA 0.130 4.870 4.740 -0.000 0.000 0.256 27 N C -2.375 173.119 175.510 -0.026 0.000 1.045 27 N CA -1.996 51.023 53.050 -0.052 0.000 0.863 27 N CB 1.636 40.073 38.487 -0.083 0.000 1.182 27 N HN -0.275 nan 8.380 nan 0.000 0.523 28 P HA -0.092 nan 4.420 nan 0.000 0.220 28 P C 0.994 178.303 177.300 0.014 0.000 1.148 28 P CA 0.864 63.960 63.100 -0.007 0.000 0.803 28 P CB 0.462 32.152 31.700 -0.017 0.000 0.782 29 E N -0.684 119.518 120.200 0.004 0.000 2.150 29 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 29 E C 1.423 178.045 176.600 0.037 0.000 0.985 29 E CA 1.210 57.618 56.400 0.014 0.000 0.814 29 E CB -0.197 29.501 29.700 -0.002 0.000 0.752 29 E HN 0.070 nan 8.360 nan 0.000 0.466 30 M N 0.286 119.907 119.600 0.034 0.000 2.449 30 M HA 0.239 4.719 4.480 -0.000 0.000 0.262 30 M C -0.036 176.373 176.300 0.183 0.000 1.152 30 M CA 0.439 55.786 55.300 0.078 0.000 1.104 30 M CB 0.505 33.080 32.600 -0.042 0.000 1.416 30 M HN -0.040 nan 8.290 nan 0.000 0.519 31 E N 1.293 121.586 120.200 0.155 0.000 2.221 31 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 31 E C -0.609 176.141 176.600 0.249 0.000 0.933 31 E CA -0.840 55.735 56.400 0.291 0.000 0.809 31 E CB 2.699 32.608 29.700 0.348 0.000 1.190 31 E HN 0.012 nan 8.360 nan 0.000 0.406 32 V N -1.448 118.666 119.914 0.334 0.000 2.667 32 V HA 0.823 4.943 4.120 -0.000 0.000 0.308 32 V C 0.131 176.382 176.094 0.263 0.000 1.048 32 V CA -1.160 61.274 62.300 0.223 0.000 0.928 32 V CB 1.379 33.310 31.823 0.180 0.000 1.004 32 V HN 0.816 nan 8.190 nan 0.000 0.444 33 A N 4.079 126.965 122.820 0.110 0.000 2.445 33 A HA 0.744 5.064 4.320 -0.000 0.000 0.242 33 A C -0.332 177.361 177.584 0.182 0.000 1.075 33 A CA -0.215 51.862 52.037 0.066 0.000 0.777 33 A CB -0.049 18.949 19.000 -0.003 0.000 1.013 33 A HN 0.985 nan 8.150 nan 0.000 0.493 34 L N 1.758 123.116 121.223 0.224 0.000 2.445 34 L HA 0.452 4.792 4.340 -0.000 0.000 0.262 34 L C -0.519 176.456 176.870 0.176 0.000 0.974 34 L CA -0.975 53.994 54.840 0.216 0.000 0.822 34 L CB 2.255 44.488 42.059 0.289 0.000 1.339 34 L HN 0.574 nan 8.230 nan 0.000 0.409 35 K N 2.241 122.716 120.400 0.125 0.000 2.207 35 K HA 0.435 4.755 4.320 -0.000 0.000 0.255 35 K C -0.706 175.945 176.600 0.086 0.000 0.941 35 K CA -0.909 55.440 56.287 0.102 0.000 0.825 35 K CB 2.116 34.657 32.500 0.068 0.000 1.119 35 K HN 0.439 nan 8.250 nan 0.000 0.430 36 K N 0.186 120.631 120.400 0.076 0.000 2.569 36 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 36 K C 1.017 177.617 176.600 0.001 0.000 0.984 36 K CA 1.427 57.722 56.287 0.015 0.000 1.064 36 K CB -0.060 32.432 32.500 -0.015 0.000 0.866 36 K HN 0.934 nan 8.250 nan 0.000 0.492 37 G N 2.284 111.070 108.800 -0.022 0.000 2.268 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.240 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.240 37 G C -0.130 174.778 174.900 0.015 0.000 1.010 37 G CA 0.011 45.104 45.100 -0.012 0.000 0.618 37 G HN 0.675 nan 8.290 nan 0.000 0.516 38 D N 0.726 121.147 120.400 0.035 0.000 2.400 38 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 38 D C 0.990 177.327 176.300 0.062 0.000 1.157 38 D CA 0.297 54.328 54.000 0.052 0.000 0.889 38 D CB 0.778 41.620 40.800 0.071 0.000 1.199 38 D HN 0.350 nan 8.370 nan 0.000 0.436 39 L N 1.783 123.051 121.223 0.075 0.000 2.334 39 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 39 L C 0.321 177.268 176.870 0.127 0.000 1.036 39 L CA -0.593 54.311 54.840 0.107 0.000 0.807 39 L CB 1.028 43.152 42.059 0.107 0.000 1.231 39 L HN 0.313 nan 8.230 nan 0.000 0.438 40 M N 1.645 121.338 119.600 0.156 0.000 2.603 40 M HA 0.716 5.196 4.480 -0.000 0.000 0.275 40 M C -1.926 174.409 176.300 0.059 0.000 1.226 40 M CA -0.738 54.628 55.300 0.110 0.000 0.870 40 M CB 2.256 34.906 32.600 0.084 0.000 1.716 40 M HN 0.486 nan 8.290 nan 0.000 0.482 41 A N 2.701 125.467 122.820 -0.090 0.000 2.274 41 A HA 0.709 5.029 4.320 -0.000 0.000 0.309 41 A C -0.415 177.044 177.584 -0.209 0.000 1.226 41 A CA -0.728 51.087 52.037 -0.369 0.000 0.853 41 A CB 0.227 18.953 19.000 -0.457 0.000 1.146 41 A HN 0.824 nan 8.150 nan 0.000 0.518 42 I N 3.798 124.245 120.570 -0.204 0.000 2.421 42 I HA -0.006 4.164 4.170 -0.000 0.000 0.291 42 I C 0.375 176.389 176.117 -0.172 0.000 1.089 42 I CA -0.326 60.906 61.300 -0.113 0.000 1.354 42 I CB 0.719 38.667 38.000 -0.086 0.000 1.413 42 I HN 0.600 nan 8.210 nan 0.000 0.513 43 L N 4.400 125.536 121.223 -0.145 0.000 2.209 43 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 43 L C 0.882 177.659 176.870 -0.156 0.000 1.094 43 L CA 1.005 55.756 54.840 -0.148 0.000 0.790 43 L CB -0.522 41.461 42.059 -0.128 0.000 0.932 43 L HN 0.660 nan 8.230 nan 0.000 0.447 44 S N -1.668 113.925 115.700 -0.179 0.000 2.558 44 S HA 0.347 4.817 4.470 -0.000 0.000 0.277 44 S C -0.171 174.270 174.600 -0.265 0.000 1.143 44 S CA -0.660 57.425 58.200 -0.192 0.000 0.865 44 S CB 0.877 64.010 63.200 -0.112 0.000 1.102 44 S HN 0.157 nan 8.310 nan 0.000 0.454 45 K N 1.636 121.795 120.400 -0.400 0.000 2.373 45 K HA 0.260 4.580 4.320 -0.000 0.000 0.202 45 K C 0.124 176.664 176.600 -0.100 0.000 1.025 45 K CA -0.393 55.493 56.287 -0.668 0.000 1.115 45 K CB 0.322 32.086 32.500 -1.227 0.000 0.858 45 K HN 0.262 nan 8.250 nan 0.000 0.525 46 K N 1.768 122.173 120.400 0.008 0.000 2.109 46 K HA 0.106 4.426 4.320 -0.000 0.000 0.243 46 K C -0.010 176.759 176.600 0.282 0.000 1.006 46 K CA -0.365 55.990 56.287 0.113 0.000 0.917 46 K CB 0.644 33.178 32.500 0.056 0.000 1.081 46 K HN 0.071 nan 8.250 nan 0.000 0.468 47 D N -0.835 119.695 120.400 0.217 0.000 2.466 47 D HA 0.197 4.837 4.640 -0.000 0.000 0.262 47 D C -2.002 174.403 176.300 0.175 0.000 1.177 47 D CA -1.854 52.253 54.000 0.178 0.000 1.035 47 D CB -0.326 40.487 40.800 0.021 0.000 1.105 47 D HN 0.051 nan 8.370 nan 0.000 0.551 48 P HA 0.018 nan 4.420 nan 0.000 0.229 48 P C 0.568 177.902 177.300 0.057 0.000 1.150 48 P CA 0.874 64.040 63.100 0.111 0.000 0.765 48 P CB 0.094 31.820 31.700 0.042 0.000 0.783 49 L N -2.763 118.482 121.223 0.036 0.000 2.769 49 L HA 0.355 4.695 4.340 -0.000 0.000 0.240 49 L C 1.397 178.285 176.870 0.029 0.000 1.163 49 L CA 0.365 55.219 54.840 0.024 0.000 0.962 49 L CB -0.432 41.630 42.059 0.006 0.000 1.258 49 L HN 0.094 nan 8.230 nan 0.000 0.513 50 G N 0.851 109.678 108.800 0.045 0.000 2.179 50 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 50 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 50 G C 0.425 175.345 174.900 0.034 0.000 0.977 50 G CA -0.053 45.069 45.100 0.036 0.000 0.641 50 G HN 0.375 nan 8.290 nan 0.000 0.533 51 R N 0.959 121.484 120.500 0.041 0.000 2.531 51 R HA 0.394 4.734 4.340 -0.000 0.000 0.273 51 R C 0.006 176.342 176.300 0.060 0.000 1.070 51 R CA -0.583 55.541 56.100 0.040 0.000 1.112 51 R CB 0.541 30.862 30.300 0.035 0.000 1.049 51 R HN 0.249 nan 8.270 nan 0.000 0.508 52 D N 0.476 120.906 120.400 0.051 0.000 2.419 52 D HA 0.031 4.671 4.640 -0.000 0.000 0.236 52 D C -0.142 176.229 176.300 0.117 0.000 1.165 52 D CA 0.787 54.828 54.000 0.067 0.000 0.882 52 D CB 1.128 41.955 40.800 0.045 0.000 1.201 52 D HN 0.270 nan 8.370 nan 0.000 0.443 53 S N -0.028 115.785 115.700 0.189 0.000 2.535 53 S HA 0.127 4.597 4.470 -0.000 0.000 0.272 53 S C -0.517 174.287 174.600 0.340 0.000 1.149 53 S CA -0.791 57.574 58.200 0.275 0.000 0.888 53 S CB 1.382 64.793 63.200 0.352 0.000 1.110 53 S HN 0.203 nan 8.310 nan 0.000 0.463 54 D N 1.926 122.478 120.400 0.254 0.000 2.340 54 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 54 D C -0.803 175.476 176.300 -0.035 0.000 1.039 54 D CA 0.538 54.587 54.000 0.082 0.000 0.866 54 D CB 0.170 41.074 40.800 0.173 0.000 0.913 54 D HN 0.460 nan 8.370 nan 0.000 0.523 55 W N 0.452 121.854 121.300 0.171 0.000 2.532 55 W HA 0.304 4.964 4.660 -0.001 0.000 0.321 55 W C -0.446 176.470 176.519 0.663 0.000 1.037 55 W CA -0.925 56.551 57.345 0.218 0.000 1.220 55 W CB 0.983 30.530 29.460 0.144 0.000 1.361 55 W HN -0.215 nan 8.180 nan 0.000 0.468 56 W N 2.574 124.123 121.300 0.415 0.000 2.627 56 W HA 0.470 5.129 4.660 -0.001 0.000 0.339 56 W C -0.161 176.301 176.519 -0.095 0.000 1.058 56 W CA -2.439 55.027 57.345 0.201 0.000 1.223 56 W CB 1.050 30.554 29.460 0.073 0.000 1.389 56 W HN 0.080 nan 8.180 nan 0.000 0.541 57 K N 2.068 122.317 120.400 -0.252 0.000 2.258 57 K HA 0.451 4.771 4.320 -0.000 0.000 0.284 57 K C -0.366 176.131 176.600 -0.171 0.000 1.051 57 K CA -0.168 55.781 56.287 -0.564 0.000 0.923 57 K CB 0.699 32.794 32.500 -0.675 0.000 1.046 57 K HN 0.372 nan 8.250 nan 0.000 0.474 58 V N 0.762 120.616 119.914 -0.100 0.000 3.160 58 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 58 V C -1.203 174.875 176.094 -0.026 0.000 1.181 58 V CA -1.166 61.114 62.300 -0.032 0.000 1.047 58 V CB 2.028 33.875 31.823 0.041 0.000 1.068 58 V HN 0.760 nan 8.190 nan 0.000 0.441 59 R N 1.389 121.874 120.500 -0.025 0.000 2.439 59 R HA 0.661 5.001 4.340 -0.000 0.000 0.310 59 R C -0.314 175.999 176.300 0.021 0.000 0.955 59 R CA 0.063 56.158 56.100 -0.007 0.000 0.853 59 R CB 2.009 32.293 30.300 -0.028 0.000 1.171 59 R HN 1.132 nan 8.270 nan 0.000 0.449 60 T N 0.026 114.606 114.554 0.044 0.000 2.880 60 T HA 0.298 4.648 4.350 -0.000 0.000 0.279 60 T C 1.270 176.006 174.700 0.060 0.000 0.990 60 T CA -0.876 61.261 62.100 0.062 0.000 0.938 60 T CB 1.411 70.323 68.868 0.073 0.000 1.206 60 T HN 0.407 nan 8.240 nan 0.000 0.573 61 K N 1.113 121.554 120.400 0.067 0.000 2.032 61 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 61 K C 2.173 178.803 176.600 0.048 0.000 1.048 61 K CA 1.675 57.998 56.287 0.061 0.000 0.927 61 K CB -0.382 32.153 32.500 0.058 0.000 0.712 61 K HN 0.705 nan 8.250 nan 0.000 0.441 62 N N 0.405 119.132 118.700 0.046 0.000 2.585 62 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 62 N C 1.094 176.625 175.510 0.035 0.000 1.102 62 N CA 1.532 54.604 53.050 0.038 0.000 0.920 62 N CB 0.122 38.631 38.487 0.037 0.000 0.963 62 N HN 0.382 nan 8.380 nan 0.000 0.447 63 G N -0.377 108.445 108.800 0.037 0.000 2.159 63 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.227 63 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.227 63 G C -0.543 174.375 174.900 0.029 0.000 0.986 63 G CA -0.128 44.991 45.100 0.031 0.000 0.651 63 G HN 0.551 nan 8.290 nan 0.000 0.523 64 N N 0.117 118.839 118.700 0.036 0.000 2.529 64 N HA 0.569 5.309 4.740 -0.000 0.000 0.278 64 N C 0.073 175.605 175.510 0.037 0.000 1.146 64 N CA -0.201 52.873 53.050 0.039 0.000 0.980 64 N CB 0.993 39.510 38.487 0.050 0.000 1.124 64 N HN 0.250 nan 8.380 nan 0.000 0.458 65 I N 0.959 121.548 120.570 0.031 0.000 2.460 65 I HA 0.621 4.791 4.170 -0.000 0.000 0.298 65 I C 0.823 176.961 176.117 0.034 0.000 0.989 65 I CA -0.426 60.883 61.300 0.016 0.000 1.173 65 I CB 1.714 39.713 38.000 -0.001 0.000 1.338 65 I HN 0.657 nan 8.210 nan 0.000 0.456 66 G N 3.794 112.601 108.800 0.011 0.000 2.324 66 G HA2 0.244 4.204 3.960 -0.000 0.000 0.293 66 G HA3 0.244 4.204 3.960 -0.000 0.000 0.293 66 G C -2.143 172.779 174.900 0.038 0.000 1.297 66 G CA -0.717 44.424 45.100 0.068 0.000 0.853 66 G HN 0.313 nan 8.290 nan 0.000 0.535 67 Y N -0.161 120.267 120.300 0.214 0.000 2.334 67 Y HA 0.648 5.200 4.550 0.003 0.000 0.328 67 Y C 0.809 176.955 175.900 0.411 0.000 1.130 67 Y CA -0.143 58.146 58.100 0.316 0.000 1.163 67 Y CB 1.615 40.263 38.460 0.313 0.000 1.207 67 Y HN 0.672 nan 8.280 nan 0.000 0.471 68 I N 0.513 121.335 120.570 0.420 0.000 3.042 68 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 68 I C -3.120 172.668 176.117 -0.548 0.000 1.117 68 I CA -3.623 57.661 61.300 -0.028 0.000 1.003 68 I CB 1.483 39.415 38.000 -0.113 0.000 1.228 68 I HN 0.192 nan 8.210 nan 0.000 0.443 69 P HA 0.121 nan 4.420 nan 0.000 0.271 69 P C 0.125 176.870 177.300 -0.925 0.000 1.233 69 P CA -0.032 62.106 63.100 -1.602 0.000 0.764 69 P CB 0.024 30.731 31.700 -1.654 0.000 0.825 70 Y N 4.829 124.508 120.300 -1.036 0.000 2.193 70 Y HA -0.310 4.239 4.550 -0.001 0.000 0.285 70 Y C 1.472 176.994 175.900 -0.631 0.000 1.166 70 Y CA 1.924 59.337 58.100 -1.145 0.000 1.181 70 Y CB -1.391 36.071 38.460 -1.664 0.000 0.976 70 Y HN 0.266 nan 8.280 nan 0.000 0.520 71 N N -1.234 116.661 118.700 -1.342 0.000 2.521 71 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 71 N C 0.449 175.787 175.510 -0.287 0.000 1.146 71 N CA 0.643 53.178 53.050 -0.859 0.000 0.893 71 N CB -1.011 36.938 38.487 -0.897 0.000 0.975 71 N HN 0.528 nan 8.380 nan 0.000 0.451 72 Y N 0.900 120.944 120.300 -0.426 0.000 2.466 72 Y HA 0.371 4.920 4.550 -0.001 0.000 0.272 72 Y C 1.020 176.864 175.900 -0.093 0.000 1.169 72 Y CA -0.708 57.317 58.100 -0.125 0.000 1.285 72 Y CB 0.076 38.413 38.460 -0.205 0.000 1.078 72 Y HN 0.141 nan 8.280 nan 0.000 0.523 73 I N -3.214 117.326 120.570 -0.050 0.000 3.206 73 I HA 0.606 4.776 4.170 -0.000 0.000 0.313 73 I C -0.704 175.394 176.117 -0.032 0.000 1.103 73 I CA -1.267 60.011 61.300 -0.036 0.000 0.985 73 I CB 2.551 40.548 38.000 -0.004 0.000 1.240 73 I HN -0.228 nan 8.210 nan 0.000 0.464 74 E N 2.607 122.810 120.200 0.004 0.000 2.246 74 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 74 E C -1.463 175.187 176.600 0.084 0.000 0.880 74 E CA -0.795 55.622 56.400 0.029 0.000 0.762 74 E CB 2.111 31.803 29.700 -0.014 0.000 1.180 74 E HN 0.658 nan 8.360 nan 0.000 0.416 75 I N 5.184 125.830 120.570 0.127 0.000 2.556 75 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 75 I C 0.299 176.483 176.117 0.110 0.000 1.114 75 I CA -0.118 61.272 61.300 0.149 0.000 1.418 75 I CB 0.584 38.687 38.000 0.172 0.000 1.394 75 I HN 0.467 nan 8.210 nan 0.000 0.552 76 I N 7.560 128.204 120.570 0.124 0.000 2.395 76 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 76 I C 0.246 176.415 176.117 0.087 0.000 1.023 76 I CA -0.323 61.031 61.300 0.089 0.000 1.350 76 I CB 0.705 38.755 38.000 0.084 0.000 1.409 76 I HN 0.643 nan 8.210 nan 0.000 0.507 77 K N 0.000 120.433 120.400 0.055 0.000 0.000 77 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 77 K CA 0.000 56.315 56.287 0.047 0.000 0.000 77 K CB 0.000 32.527 32.500 0.044 0.000 0.000 77 K HN 0.000 nan 8.250 nan 0.000 0.000