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 1ic0_1_C DATA FIRST_RESID 2 DATA SEQUENCE HNFNVVINAY DTTIPELNVE GVTVKNIRAF NVLNEPETLV VKKGDAVKVV DATA SEQUENCE VENKSPISEG FSIDAFGVQE VIKAGETKTI SFTADKAGAF TIWCQLHPKN DATA SEQUENCE IHLPGTLNVV E 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.171 175.328 -0.262 0.000 0.993 2 H CA 0.000 55.911 56.048 -0.228 0.000 1.023 2 H CB 0.000 29.663 29.762 -0.164 0.000 1.292 3 N N 0.231 118.435 118.700 -0.826 0.000 3.343 3 N HA 0.252 4.992 4.740 0.000 0.000 0.225 3 N C -1.976 173.230 175.510 -0.507 0.000 1.096 3 N CA -0.330 52.272 53.050 -0.745 0.000 1.040 3 N CB 0.217 38.123 38.487 -0.968 0.000 1.611 3 N HN 0.074 nan 8.380 nan 0.000 0.689 4 F N 1.532 121.378 119.950 -0.173 0.000 2.459 4 F HA 0.388 4.915 4.527 0.000 0.000 0.346 4 F C 0.904 176.655 175.800 -0.082 0.000 1.128 4 F CA -0.050 57.897 58.000 -0.089 0.000 1.268 4 F CB 0.682 39.659 39.000 -0.038 0.000 1.161 4 F HN 0.334 nan 8.300 nan 0.000 0.583 5 N N 1.946 120.756 118.700 0.183 0.000 2.442 5 N HA 0.452 5.192 4.740 0.000 0.000 0.274 5 N C -1.483 174.084 175.510 0.094 0.000 1.002 5 N CA -0.265 52.837 53.050 0.087 0.000 0.910 5 N CB 2.309 40.830 38.487 0.057 0.000 1.244 5 N HN 0.199 nan 8.380 nan 0.000 0.492 6 V N 2.202 122.152 119.914 0.060 0.000 2.588 6 V HA 0.458 4.578 4.120 0.000 0.000 0.304 6 V C -0.083 176.044 176.094 0.055 0.000 1.042 6 V CA -0.775 61.569 62.300 0.072 0.000 0.877 6 V CB 2.286 34.165 31.823 0.094 0.000 0.996 6 V HN 0.264 nan 8.190 nan 0.000 0.425 7 V N 5.725 125.680 119.914 0.069 0.000 2.513 7 V HA 0.534 4.654 4.120 0.000 0.000 0.299 7 V C -0.223 175.914 176.094 0.072 0.000 1.035 7 V CA -0.524 61.808 62.300 0.053 0.000 0.889 7 V CB 1.991 33.840 31.823 0.043 0.000 0.988 7 V HN 0.669 nan 8.190 nan 0.000 0.440 8 I N 4.839 125.443 120.570 0.057 0.000 2.339 8 I HA 0.438 4.608 4.170 0.000 0.000 0.290 8 I C -0.287 175.814 176.117 -0.026 0.000 0.994 8 I CA -0.250 61.081 61.300 0.052 0.000 1.191 8 I CB 1.102 39.156 38.000 0.090 0.000 1.343 8 I HN 0.600 nan 8.210 nan 0.000 0.458 9 N N 4.721 123.388 118.700 -0.054 0.000 2.269 9 N HA 0.658 5.398 4.740 0.000 0.000 0.304 9 N C -0.974 174.322 175.510 -0.357 0.000 1.072 9 N CA -0.492 52.430 53.050 -0.213 0.000 0.802 9 N CB 2.644 41.001 38.487 -0.216 0.000 1.348 9 N HN 0.599 nan 8.380 nan 0.000 0.484 10 A N 1.731 124.225 122.820 -0.543 0.000 2.324 10 A HA 0.705 5.025 4.320 0.000 0.000 0.330 10 A C -1.553 175.497 177.584 -0.891 0.000 1.165 10 A CA -0.397 51.306 52.037 -0.556 0.000 0.813 10 A CB 0.430 19.205 19.000 -0.375 0.000 1.197 10 A HN 0.617 nan 8.150 nan 0.000 0.484 11 Y N 0.785 120.796 120.300 -0.482 0.000 2.338 11 Y HA 0.393 4.943 4.550 0.000 0.000 0.333 11 Y C -0.321 175.233 175.900 -0.577 0.000 0.968 11 Y CA -0.820 57.046 58.100 -0.389 0.000 1.123 11 Y CB 2.173 40.484 38.460 -0.249 0.000 1.165 11 Y HN 0.644 nan 8.280 nan 0.000 0.452 12 D N 2.958 123.215 120.400 -0.239 0.000 2.477 12 D HA 0.231 4.871 4.640 0.000 0.000 0.239 12 D C -0.987 175.341 176.300 0.045 0.000 1.102 12 D CA -0.154 53.807 54.000 -0.064 0.000 0.901 12 D CB 0.820 41.683 40.800 0.106 0.000 1.026 12 D HN 0.488 nan 8.370 nan 0.000 0.515 13 T N 2.540 117.129 114.554 0.059 0.000 2.758 13 T HA 0.445 4.795 4.350 0.000 0.000 0.285 13 T C -0.151 174.587 174.700 0.063 0.000 0.981 13 T CA -0.372 61.761 62.100 0.056 0.000 0.965 13 T CB 1.414 70.303 68.868 0.035 0.000 0.927 13 T HN 0.113 nan 8.240 nan 0.000 0.448 14 T N 4.670 119.255 114.554 0.052 0.000 2.881 14 T HA 0.501 4.851 4.350 0.000 0.000 0.291 14 T C -0.710 174.008 174.700 0.031 0.000 0.990 14 T CA -0.624 61.503 62.100 0.045 0.000 0.976 14 T CB 0.621 69.517 68.868 0.048 0.000 0.970 14 T HN 0.347 nan 8.240 nan 0.000 0.438 15 I N 5.466 126.051 120.570 0.025 0.000 2.521 15 I HA 0.292 4.463 4.170 0.000 0.000 0.277 15 I C -2.066 174.061 176.117 0.015 0.000 1.054 15 I CA -2.729 58.581 61.300 0.018 0.000 1.117 15 I CB 1.359 39.367 38.000 0.013 0.000 1.217 15 I HN 0.271 nan 8.210 nan 0.000 0.469 16 P HA -0.115 nan 4.420 nan 0.000 0.214 16 P C 0.036 177.342 177.300 0.010 0.000 1.163 16 P CA 1.319 64.426 63.100 0.012 0.000 0.883 16 P CB 0.575 32.282 31.700 0.011 0.000 0.788 17 E N -1.561 118.644 120.200 0.009 0.000 2.506 17 E HA 0.406 4.756 4.350 0.000 0.000 0.308 17 E C -2.184 174.419 176.600 0.006 0.000 0.931 17 E CA -0.575 55.829 56.400 0.007 0.000 0.800 17 E CB 0.517 30.220 29.700 0.006 0.000 1.292 17 E HN -0.182 nan 8.360 nan 0.000 0.401 18 L N 4.504 125.730 121.223 0.005 0.000 2.439 18 L HA 0.489 4.829 4.340 0.000 0.000 0.270 18 L C -1.455 175.417 176.870 0.003 0.000 0.972 18 L CA -0.475 54.367 54.840 0.004 0.000 0.836 18 L CB 1.785 43.846 42.059 0.004 0.000 1.255 18 L HN 0.550 nan 8.230 nan 0.000 0.404 19 N N 4.566 123.267 118.700 0.002 0.000 2.437 19 N HA 0.268 5.008 4.740 0.000 0.000 0.243 19 N C -1.452 174.059 175.510 0.001 0.000 1.041 19 N CA -0.130 52.921 53.050 0.002 0.000 0.940 19 N CB 1.140 39.628 38.487 0.002 0.000 1.133 19 N HN 0.428 nan 8.380 nan 0.000 0.506 20 V N 4.215 124.129 119.914 0.000 0.000 2.328 20 V HA 0.170 4.290 4.120 0.000 0.000 0.278 20 V C 0.362 176.456 176.094 -0.001 0.000 1.021 20 V CA -0.597 61.703 62.300 -0.000 0.000 0.838 20 V CB 0.595 32.417 31.823 -0.001 0.000 0.999 20 V HN 0.749 nan 8.190 nan 0.000 0.447 21 E N 3.923 124.123 120.200 -0.000 0.000 2.360 21 E HA -0.295 4.055 4.350 0.000 0.000 0.238 21 E C 1.298 177.898 176.600 -0.000 0.000 1.186 21 E CA 0.540 56.940 56.400 -0.000 0.000 0.719 21 E CB -1.343 28.357 29.700 -0.001 0.000 1.236 21 E HN 1.420 nan 8.360 nan 0.000 0.386 22 G N -1.674 107.126 108.800 0.000 0.000 2.234 22 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 22 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 22 G C 0.402 175.302 174.900 0.000 0.000 0.987 22 G CA 0.172 45.272 45.100 0.000 0.000 0.625 22 G HN 0.413 nan 8.290 nan 0.000 0.532 23 V N 1.593 121.507 119.914 -0.000 0.000 2.407 23 V HA 0.615 4.735 4.120 0.000 0.000 0.278 23 V C 0.851 176.945 176.094 -0.000 0.000 1.037 23 V CA 0.319 62.618 62.300 -0.000 0.000 0.900 23 V CB 1.548 33.371 31.823 -0.001 0.000 0.983 23 V HN 0.354 nan 8.190 nan 0.000 0.459 24 T N 5.103 119.657 114.554 0.000 0.000 2.794 24 T HA 0.412 4.762 4.350 0.000 0.000 0.296 24 T C -0.437 174.263 174.700 0.001 0.000 0.949 24 T CA -0.205 61.896 62.100 0.001 0.000 1.101 24 T CB 0.502 69.371 68.868 0.002 0.000 0.905 24 T HN 0.420 nan 8.240 nan 0.000 0.516 25 V N 7.417 127.332 119.914 0.001 0.000 2.284 25 V HA 0.471 4.591 4.120 0.000 0.000 0.274 25 V C 0.176 176.272 176.094 0.003 0.000 1.023 25 V CA -0.741 61.560 62.300 0.001 0.000 0.808 25 V CB 0.905 32.728 31.823 0.000 0.000 1.035 25 V HN 0.785 nan 8.190 nan 0.000 0.445 26 K N 3.438 123.841 120.400 0.004 0.000 2.318 26 K HA 0.486 4.806 4.320 0.000 0.000 0.249 26 K C 0.267 176.872 176.600 0.008 0.000 0.942 26 K CA -0.750 55.540 56.287 0.006 0.000 0.808 26 K CB 1.132 33.635 32.500 0.005 0.000 1.189 26 K HN 0.508 nan 8.250 nan 0.000 0.428 27 N N 1.366 120.072 118.700 0.009 0.000 2.725 27 N HA -0.198 4.542 4.740 0.000 0.000 0.251 27 N C -1.483 174.035 175.510 0.014 0.000 1.031 27 N CA 0.470 53.527 53.050 0.012 0.000 0.720 27 N CB -1.019 37.474 38.487 0.010 0.000 0.930 27 N HN 0.378 nan 8.380 nan 0.000 0.543 28 I N 0.411 120.990 120.570 0.016 0.000 2.365 28 I HA 0.379 4.549 4.170 0.000 0.000 0.291 28 I C 0.679 176.813 176.117 0.029 0.000 1.004 28 I CA -0.040 61.271 61.300 0.019 0.000 1.311 28 I CB 1.445 39.454 38.000 0.014 0.000 1.401 28 I HN 0.077 nan 8.210 nan 0.000 0.491 29 R N 5.476 125.998 120.500 0.036 0.000 2.713 29 R HA 0.737 5.077 4.340 0.000 0.000 0.282 29 R C -1.982 174.360 176.300 0.070 0.000 1.472 29 R CA -0.519 55.613 56.100 0.054 0.000 1.060 29 R CB 1.463 31.792 30.300 0.048 0.000 1.237 29 R HN 0.695 nan 8.270 nan 0.000 0.484 30 A N 4.546 127.416 122.820 0.083 0.000 2.374 30 A HA 0.711 5.031 4.320 0.000 0.000 0.305 30 A C -1.743 175.929 177.584 0.146 0.000 1.053 30 A CA -0.602 51.492 52.037 0.096 0.000 0.726 30 A CB 1.086 20.112 19.000 0.044 0.000 1.229 30 A HN 0.540 nan 8.150 nan 0.000 0.431 31 F N 3.445 123.413 119.950 0.030 0.000 2.477 31 F HA 0.609 5.136 4.527 0.000 0.000 0.335 31 F C -0.502 175.323 175.800 0.041 0.000 1.130 31 F CA -0.268 57.753 58.000 0.035 0.000 0.948 31 F CB 1.422 40.429 39.000 0.011 0.000 1.154 31 F HN 0.655 nan 8.300 nan 0.000 0.439 32 N N 3.790 122.372 118.700 -0.197 0.000 2.494 32 N HA 0.525 5.265 4.740 0.000 0.000 0.270 32 N C -1.949 173.486 175.510 -0.125 0.000 1.285 32 N CA -0.575 52.456 53.050 -0.032 0.000 0.812 32 N CB 2.738 41.236 38.487 0.018 0.000 1.557 32 N HN 0.255 nan 8.380 nan 0.000 0.487 33 V N 1.783 121.652 119.914 -0.075 0.000 2.540 33 V HA 0.591 4.711 4.120 0.000 0.000 0.302 33 V C -0.436 175.555 176.094 -0.173 0.000 1.035 33 V CA -0.588 61.572 62.300 -0.234 0.000 0.873 33 V CB 1.854 33.370 31.823 -0.512 0.000 0.992 33 V HN 0.413 nan 8.190 nan 0.000 0.428 34 L N 3.593 124.793 121.223 -0.038 0.000 2.381 34 L HA 0.616 4.956 4.340 0.000 0.000 0.268 34 L C -0.707 176.226 176.870 0.105 0.000 0.997 34 L CA -0.822 54.065 54.840 0.078 0.000 0.818 34 L CB 2.366 44.500 42.059 0.124 0.000 1.310 34 L HN 0.479 nan 8.230 nan 0.000 0.416 35 N N 1.496 120.300 118.700 0.174 0.000 2.434 35 N HA 0.318 5.058 4.740 0.000 0.000 0.272 35 N C -1.048 174.544 175.510 0.137 0.000 1.040 35 N CA -0.277 52.889 53.050 0.194 0.000 0.956 35 N CB 1.167 39.801 38.487 0.245 0.000 1.108 35 N HN 0.508 nan 8.380 nan 0.000 0.481 36 E N 2.733 123.005 120.200 0.121 0.000 2.186 36 E HA 0.289 4.639 4.350 0.000 0.000 0.255 36 E C -2.272 174.381 176.600 0.087 0.000 0.881 36 E CA -1.657 54.799 56.400 0.094 0.000 0.752 36 E CB 1.907 31.662 29.700 0.092 0.000 1.176 36 E HN 0.424 nan 8.360 nan 0.000 0.421 37 P HA 0.140 nan 4.420 nan 0.000 0.278 37 P C -0.169 177.173 177.300 0.070 0.000 1.266 37 P CA -0.266 62.872 63.100 0.064 0.000 0.807 37 P CB 1.447 33.177 31.700 0.050 0.000 1.094 38 E N -0.671 119.562 120.200 0.055 0.000 2.190 38 E HA 0.036 4.386 4.350 0.000 0.000 0.191 38 E C 0.037 176.653 176.600 0.026 0.000 0.978 38 E CA 0.890 57.323 56.400 0.056 0.000 0.839 38 E CB 0.024 29.754 29.700 0.050 0.000 0.787 38 E HN 0.458 nan 8.360 nan 0.000 0.473 39 T N 1.797 116.353 114.554 0.004 0.000 2.794 39 T HA 0.498 4.849 4.350 0.000 0.000 0.280 39 T C -0.330 174.314 174.700 -0.093 0.000 0.987 39 T CA -0.439 61.648 62.100 -0.022 0.000 0.993 39 T CB 1.207 70.072 68.868 -0.005 0.000 0.939 39 T HN -0.037 nan 8.240 nan 0.000 0.449 40 L N 3.050 124.181 121.223 -0.154 0.000 2.356 40 L HA 0.661 5.001 4.340 0.000 0.000 0.277 40 L C -0.781 175.982 176.870 -0.178 0.000 0.996 40 L CA -1.155 53.444 54.840 -0.401 0.000 0.822 40 L CB 1.919 43.595 42.059 -0.639 0.000 1.256 40 L HN 0.329 nan 8.230 nan 0.000 0.413 41 V N 4.318 124.189 119.914 -0.072 0.000 2.350 41 V HA 0.497 4.617 4.120 0.000 0.000 0.285 41 V C 0.120 176.323 176.094 0.183 0.000 1.014 41 V CA -0.532 61.811 62.300 0.071 0.000 0.831 41 V CB 1.972 33.842 31.823 0.079 0.000 1.000 41 V HN 0.565 nan 8.190 nan 0.000 0.433 42 V N 3.011 123.024 119.914 0.165 0.000 3.181 42 V HA 0.745 4.865 4.120 0.000 0.000 0.314 42 V C -0.567 175.597 176.094 0.117 0.000 1.173 42 V CA -1.149 61.256 62.300 0.175 0.000 1.052 42 V CB 2.269 34.188 31.823 0.160 0.000 1.123 42 V HN 0.696 nan 8.190 nan 0.000 0.454 43 K N 0.704 121.155 120.400 0.086 0.000 2.207 43 K HA 0.446 4.766 4.320 0.000 0.000 0.255 43 K C -0.682 175.960 176.600 0.069 0.000 0.941 43 K CA -0.811 55.521 56.287 0.074 0.000 0.825 43 K CB 1.975 34.508 32.500 0.054 0.000 1.119 43 K HN 0.771 nan 8.250 nan 0.000 0.430 44 K N 0.900 121.354 120.400 0.089 0.000 2.530 44 K HA -0.132 4.188 4.320 0.000 0.000 0.280 44 K C 0.721 177.360 176.600 0.066 0.000 1.004 44 K CA 1.630 57.977 56.287 0.100 0.000 1.071 44 K CB -0.067 32.501 32.500 0.113 0.000 0.876 44 K HN 0.822 nan 8.250 nan 0.000 0.487 45 G N 3.370 112.206 108.800 0.061 0.000 2.399 45 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 45 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 45 G C -0.525 174.374 174.900 -0.001 0.000 1.096 45 G CA 0.126 45.248 45.100 0.037 0.000 0.650 45 G HN 0.876 nan 8.290 nan 0.000 0.512 46 D N 1.505 121.894 120.400 -0.019 0.000 2.419 46 D HA 0.509 5.149 4.640 0.000 0.000 0.236 46 D C 0.468 176.700 176.300 -0.113 0.000 1.165 46 D CA 0.368 54.335 54.000 -0.055 0.000 0.882 46 D CB 0.818 41.587 40.800 -0.052 0.000 1.201 46 D HN 1.136 nan 8.370 nan 0.000 0.443 47 A N 1.705 124.449 122.820 -0.126 0.000 2.347 47 A HA 0.453 4.773 4.320 0.000 0.000 0.287 47 A C -0.112 177.306 177.584 -0.276 0.000 1.199 47 A CA -0.857 51.070 52.037 -0.184 0.000 0.851 47 A CB 0.069 18.995 19.000 -0.123 0.000 1.118 47 A HN 0.440 nan 8.150 nan 0.000 0.525 48 V N 4.047 123.661 119.914 -0.500 0.000 2.546 48 V HA 0.311 4.431 4.120 0.000 0.000 0.284 48 V C 0.187 176.004 176.094 -0.461 0.000 1.050 48 V CA -0.364 61.598 62.300 -0.564 0.000 0.981 48 V CB 1.222 32.405 31.823 -1.067 0.000 0.990 48 V HN 0.760 nan 8.190 nan 0.000 0.474 49 K N 3.555 123.809 120.400 -0.243 0.000 2.502 49 K HA 0.572 4.892 4.320 0.000 0.000 0.254 49 K C -1.434 175.139 176.600 -0.044 0.000 0.947 49 K CA -0.469 55.723 56.287 -0.158 0.000 0.834 49 K CB 2.137 34.526 32.500 -0.185 0.000 1.112 49 K HN 0.444 nan 8.250 nan 0.000 0.427 50 V N 3.424 123.333 119.914 -0.009 0.000 2.349 50 V HA 0.241 4.361 4.120 0.000 0.000 0.284 50 V C -0.017 176.027 176.094 -0.084 0.000 1.014 50 V CA -1.056 61.253 62.300 0.015 0.000 0.826 50 V CB 1.705 33.528 31.823 -0.001 0.000 1.009 50 V HN 0.358 nan 8.190 nan 0.000 0.431 51 V N 6.084 125.962 119.914 -0.060 0.000 2.372 51 V HA 0.234 4.354 4.120 0.000 0.000 0.261 51 V C 0.175 176.219 176.094 -0.082 0.000 1.055 51 V CA -0.221 62.035 62.300 -0.074 0.000 0.930 51 V CB 1.305 33.096 31.823 -0.054 0.000 1.031 51 V HN 0.618 nan 8.190 nan 0.000 0.479 52 V N 5.200 125.034 119.914 -0.132 0.000 2.350 52 V HA 0.331 4.451 4.120 0.000 0.000 0.276 52 V C 0.262 176.320 176.094 -0.060 0.000 1.028 52 V CA -0.514 61.711 62.300 -0.127 0.000 0.860 52 V CB 1.484 33.149 31.823 -0.263 0.000 0.990 52 V HN 0.912 nan 8.190 nan 0.000 0.453 53 E N 4.869 125.055 120.200 -0.022 0.000 2.109 53 E HA 0.207 4.557 4.350 0.000 0.000 0.278 53 E C -0.225 176.377 176.600 0.004 0.000 0.954 53 E CA -0.377 56.017 56.400 -0.010 0.000 0.779 53 E CB 0.714 30.412 29.700 -0.004 0.000 1.093 53 E HN 0.758 nan 8.360 nan 0.000 0.401 54 N N 4.874 123.577 118.700 0.004 0.000 2.439 54 N HA 0.044 4.784 4.740 0.000 0.000 0.243 54 N C 0.377 175.884 175.510 -0.005 0.000 1.088 54 N CA -0.314 52.744 53.050 0.014 0.000 0.940 54 N CB 0.376 38.879 38.487 0.026 0.000 1.180 54 N HN 0.320 nan 8.380 nan 0.000 0.505 55 K N 0.970 121.357 120.400 -0.021 0.000 2.404 55 K HA 0.023 4.343 4.320 0.000 0.000 0.194 55 K C 0.520 177.077 176.600 -0.072 0.000 1.023 55 K CA -0.004 56.255 56.287 -0.047 0.000 1.094 55 K CB 0.253 32.716 32.500 -0.062 0.000 0.841 55 K HN 0.363 nan 8.250 nan 0.000 0.523 56 S N 2.350 118.015 115.700 -0.058 0.000 2.576 56 S HA 0.127 4.597 4.470 0.000 0.000 0.276 56 S C -1.598 172.985 174.600 -0.028 0.000 1.339 56 S CA -1.205 56.955 58.200 -0.067 0.000 1.039 56 S CB 0.864 64.042 63.200 -0.036 0.000 0.902 56 S HN 0.019 nan 8.310 nan 0.000 0.516 57 P HA 0.150 nan 4.420 nan 0.000 0.245 57 P C 0.141 177.457 177.300 0.026 0.000 1.212 57 P CA 0.395 63.495 63.100 -0.000 0.000 0.774 57 P CB -0.438 31.263 31.700 0.002 0.000 0.999 58 I N -5.126 115.471 120.570 0.045 0.000 3.145 58 I HA 0.507 4.677 4.170 0.000 0.000 0.313 58 I C -0.422 175.759 176.117 0.107 0.000 1.122 58 I CA -1.472 59.876 61.300 0.080 0.000 0.987 58 I CB 1.862 39.926 38.000 0.107 0.000 1.236 58 I HN -0.422 nan 8.210 nan 0.000 0.453 59 S N 1.863 117.633 115.700 0.117 0.000 2.560 59 S HA 0.217 4.687 4.470 0.000 0.000 0.284 59 S C -0.299 174.400 174.600 0.166 0.000 1.327 59 S CA -0.370 57.892 58.200 0.102 0.000 1.055 59 S CB 0.122 63.361 63.200 0.064 0.000 0.868 59 S HN 0.484 nan 8.310 nan 0.000 0.506 60 E N 0.663 120.944 120.200 0.135 0.000 2.288 60 E HA 0.546 4.896 4.350 0.000 0.000 0.268 60 E C 0.044 176.701 176.600 0.095 0.000 0.885 60 E CA -0.637 55.879 56.400 0.193 0.000 0.767 60 E CB 2.059 31.906 29.700 0.245 0.000 1.220 60 E HN 0.672 nan 8.360 nan 0.000 0.427 61 G N 0.553 109.374 108.800 0.035 0.000 2.410 61 G HA2 0.596 4.556 3.960 0.000 0.000 0.330 61 G HA3 0.596 4.556 3.960 0.000 0.000 0.330 61 G C -1.416 173.463 174.900 -0.036 0.000 1.142 61 G CA -0.440 44.611 45.100 -0.081 0.000 0.902 61 G HN 0.300 nan 8.290 nan 0.000 0.491 62 F N 1.468 121.280 119.950 -0.231 0.000 2.828 62 F HA 0.563 5.090 4.527 0.000 0.000 0.355 62 F C -0.255 175.356 175.800 -0.316 0.000 1.200 62 F CA -0.524 57.346 58.000 -0.216 0.000 1.062 62 F CB 1.643 40.587 39.000 -0.095 0.000 1.351 62 F HN 0.402 nan 8.300 nan 0.000 0.504 63 S N 6.251 121.529 115.700 -0.703 0.000 2.542 63 S HA 0.754 5.224 4.470 0.000 0.000 0.293 63 S C -0.825 173.508 174.600 -0.446 0.000 1.089 63 S CA -0.632 57.188 58.200 -0.633 0.000 0.961 63 S CB 1.983 64.531 63.200 -1.087 0.000 1.062 63 S HN 0.487 nan 8.310 nan 0.000 0.483 64 I N 2.427 122.892 120.570 -0.176 0.000 2.603 64 I HA 0.186 4.356 4.170 0.000 0.000 0.276 64 I C -0.295 175.831 176.117 0.015 0.000 1.133 64 I CA -0.514 60.772 61.300 -0.023 0.000 1.070 64 I CB 1.602 39.525 38.000 -0.127 0.000 1.215 64 I HN 0.467 nan 8.210 nan 0.000 0.487 65 D N 4.051 124.527 120.400 0.126 0.000 2.126 65 D HA -0.240 4.400 4.640 0.000 0.000 0.190 65 D C 2.212 178.443 176.300 -0.115 0.000 1.001 65 D CA 1.881 55.911 54.000 0.051 0.000 0.841 65 D CB 0.043 40.910 40.800 0.111 0.000 0.949 65 D HN 0.643 nan 8.370 nan 0.000 0.446 66 A N -0.175 122.500 122.820 -0.240 0.000 2.093 66 A HA -0.172 4.148 4.320 0.000 0.000 0.222 66 A C 1.331 178.289 177.584 -1.043 0.000 1.162 66 A CA 1.135 52.755 52.037 -0.695 0.000 0.655 66 A CB -0.683 17.584 19.000 -1.221 0.000 0.805 66 A HN 0.269 nan 8.150 nan 0.000 0.461 67 F N -1.392 118.389 119.950 -0.282 0.000 2.764 67 F HA 0.428 4.955 4.527 0.000 0.000 0.310 67 F C 1.497 177.197 175.800 -0.166 0.000 1.124 67 F CA 0.089 57.950 58.000 -0.232 0.000 1.252 67 F CB 0.168 38.965 39.000 -0.339 0.000 1.010 67 F HN 0.235 nan 8.300 nan 0.000 0.518 68 G N 1.114 109.881 108.800 -0.054 0.000 2.258 68 G HA2 -0.277 3.683 3.960 0.000 0.000 0.274 68 G HA3 -0.277 3.683 3.960 0.000 0.000 0.274 68 G C -0.079 174.807 174.900 -0.023 0.000 1.021 68 G CA 0.248 45.333 45.100 -0.025 0.000 0.798 68 G HN 0.204 nan 8.290 nan 0.000 0.507 69 V N 0.381 120.258 119.914 -0.062 0.000 2.385 69 V HA 0.540 4.660 4.120 0.000 0.000 0.269 69 V C 0.437 176.489 176.094 -0.070 0.000 1.043 69 V CA 0.253 62.513 62.300 -0.065 0.000 0.906 69 V CB 1.589 33.324 31.823 -0.147 0.000 0.995 69 V HN 0.513 nan 8.190 nan 0.000 0.467 70 Q N 4.177 123.947 119.800 -0.050 0.000 2.483 70 Q HA 0.394 4.734 4.340 0.000 0.000 0.245 70 Q C -1.257 174.709 176.000 -0.057 0.000 0.902 70 Q CA -0.406 55.337 55.803 -0.100 0.000 0.767 70 Q CB 1.444 30.125 28.738 -0.096 0.000 1.341 70 Q HN 0.754 nan 8.270 nan 0.000 0.453 71 E N 1.709 121.886 120.200 -0.039 0.000 2.369 71 E HA 0.526 4.876 4.350 0.000 0.000 0.270 71 E C -1.195 175.393 176.600 -0.021 0.000 0.909 71 E CA -0.849 55.544 56.400 -0.010 0.000 0.775 71 E CB 2.705 32.421 29.700 0.027 0.000 1.270 71 E HN 0.332 nan 8.360 nan 0.000 0.445 72 V N 2.546 122.449 119.914 -0.018 0.000 2.483 72 V HA 0.367 4.487 4.120 0.000 0.000 0.297 72 V C -0.531 175.566 176.094 0.004 0.000 1.027 72 V CA -0.677 61.614 62.300 -0.015 0.000 0.855 72 V CB 1.262 33.069 31.823 -0.028 0.000 0.995 72 V HN 0.469 nan 8.190 nan 0.000 0.424 73 I N 5.061 125.646 120.570 0.024 0.000 2.330 73 I HA 0.378 4.548 4.170 0.000 0.000 0.289 73 I C 0.538 176.673 176.117 0.029 0.000 1.001 73 I CA -0.226 61.087 61.300 0.020 0.000 1.193 73 I CB 1.116 39.130 38.000 0.023 0.000 1.345 73 I HN 0.459 nan 8.210 nan 0.000 0.461 74 K N 3.961 124.372 120.400 0.018 0.000 2.380 74 K HA 0.436 4.756 4.320 0.000 0.000 0.267 74 K C 0.319 176.933 176.600 0.024 0.000 0.990 74 K CA -0.457 55.843 56.287 0.022 0.000 0.946 74 K CB 0.398 32.905 32.500 0.013 0.000 0.937 74 K HN 0.723 nan 8.250 nan 0.000 0.491 75 A N 1.349 124.186 122.820 0.027 0.000 2.548 75 A HA 0.299 4.619 4.320 0.000 0.000 0.247 75 A C 1.250 178.839 177.584 0.009 0.000 1.067 75 A CA 0.761 52.810 52.037 0.021 0.000 0.757 75 A CB -0.925 18.088 19.000 0.022 0.000 0.996 75 A HN 0.930 nan 8.150 nan 0.000 0.504 76 G N 1.854 110.655 108.800 0.002 0.000 2.162 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 76 G C 0.021 174.919 174.900 -0.003 0.000 0.976 76 G CA 0.698 45.795 45.100 -0.004 0.000 0.655 76 G HN 0.871 nan 8.290 nan 0.000 0.533 77 E N -0.260 119.940 120.200 -0.000 0.000 2.232 77 E HA 0.636 4.986 4.350 0.000 0.000 0.264 77 E C -0.544 176.051 176.600 -0.009 0.000 0.973 77 E CA -0.494 55.903 56.400 -0.004 0.000 0.849 77 E CB 1.406 31.104 29.700 -0.003 0.000 1.198 77 E HN 0.096 nan 8.360 nan 0.000 0.407 78 T N 1.488 116.033 114.554 -0.015 0.000 2.824 78 T HA 0.384 4.734 4.350 0.000 0.000 0.282 78 T C -0.734 173.946 174.700 -0.032 0.000 0.993 78 T CA -0.688 61.397 62.100 -0.024 0.000 0.967 78 T CB 1.197 70.052 68.868 -0.022 0.000 0.960 78 T HN 0.266 nan 8.240 nan 0.000 0.441 79 K N 2.127 122.497 120.400 -0.051 0.000 2.471 79 K HA 0.489 4.809 4.320 0.000 0.000 0.252 79 K C -0.947 175.601 176.600 -0.085 0.000 0.938 79 K CA -0.510 55.742 56.287 -0.059 0.000 0.796 79 K CB 1.367 33.834 32.500 -0.056 0.000 1.161 79 K HN 0.498 nan 8.250 nan 0.000 0.425 80 T N 5.067 119.582 114.554 -0.065 0.000 2.749 80 T HA 0.361 4.711 4.350 0.000 0.000 0.295 80 T C 0.027 174.692 174.700 -0.059 0.000 0.936 80 T CA -0.265 61.792 62.100 -0.070 0.000 1.060 80 T CB 0.077 68.913 68.868 -0.053 0.000 0.904 80 T HN 0.407 nan 8.240 nan 0.000 0.500 81 I N 3.693 124.220 120.570 -0.071 0.000 2.339 81 I HA 0.375 4.545 4.170 0.000 0.000 0.290 81 I C 0.386 176.559 176.117 0.093 0.000 0.994 81 I CA -0.605 60.698 61.300 0.006 0.000 1.191 81 I CB 1.422 39.388 38.000 -0.057 0.000 1.343 81 I HN 0.611 nan 8.210 nan 0.000 0.458 82 S N 6.472 122.245 115.700 0.122 0.000 2.513 82 S HA 0.903 5.373 4.470 0.000 0.000 0.299 82 S C -0.725 173.994 174.600 0.199 0.000 1.087 82 S CA -0.616 57.614 58.200 0.050 0.000 1.012 82 S CB 1.937 65.124 63.200 -0.022 0.000 1.044 82 S HN 0.557 nan 8.310 nan 0.000 0.485 83 F N -2.146 117.793 119.950 -0.017 0.000 2.770 83 F HA 0.684 5.211 4.527 0.000 0.000 0.313 83 F C -1.140 174.627 175.800 -0.055 0.000 1.154 83 F CA -0.993 56.999 58.000 -0.014 0.000 0.923 83 F CB 0.773 39.774 39.000 0.001 0.000 1.301 83 F HN 0.453 nan 8.300 nan 0.000 0.449 84 T N 1.727 116.340 114.554 0.099 0.000 2.767 84 T HA 0.629 4.979 4.350 0.000 0.000 0.288 84 T C 0.161 174.890 174.700 0.049 0.000 0.963 84 T CA -0.100 61.999 62.100 -0.002 0.000 1.019 84 T CB 1.365 70.270 68.868 0.062 0.000 0.923 84 T HN 0.928 nan 8.240 nan 0.000 0.468 85 A N 3.365 126.107 122.820 -0.130 0.000 3.037 85 A HA 0.196 4.516 4.320 0.000 0.000 0.272 85 A C 1.566 179.237 177.584 0.145 0.000 1.723 85 A CA -0.636 51.262 52.037 -0.233 0.000 1.413 85 A CB -0.463 18.409 19.000 -0.213 0.000 1.112 85 A HN 0.888 nan 8.150 nan 0.000 0.606 86 D N 0.486 121.098 120.400 0.354 0.000 2.378 86 D HA -0.055 4.585 4.640 0.000 0.000 0.227 86 D C 0.200 176.661 176.300 0.268 0.000 1.012 86 D CA 0.855 55.014 54.000 0.265 0.000 0.905 86 D CB 0.263 41.191 40.800 0.215 0.000 0.895 86 D HN 0.497 nan 8.370 nan 0.000 0.532 87 K N -0.232 120.412 120.400 0.406 0.000 2.464 87 K HA 0.635 4.955 4.320 0.000 0.000 0.253 87 K C -0.885 175.984 176.600 0.449 0.000 0.933 87 K CA -0.873 55.606 56.287 0.321 0.000 0.801 87 K CB 2.671 35.277 32.500 0.177 0.000 1.271 87 K HN 0.008 nan 8.250 nan 0.000 0.430 88 A N 1.173 124.201 122.820 0.347 0.000 2.287 88 A HA 0.879 5.199 4.320 0.000 0.000 0.273 88 A C 0.356 178.161 177.584 0.368 0.000 1.091 88 A CA 0.535 52.768 52.037 0.328 0.000 0.817 88 A CB 0.514 19.622 19.000 0.181 0.000 1.069 88 A HN 0.858 nan 8.150 nan 0.000 0.492 89 G N -1.636 107.278 108.800 0.191 0.000 2.315 89 G HA2 0.556 4.516 3.960 0.000 0.000 0.296 89 G HA3 0.556 4.516 3.960 0.000 0.000 0.296 89 G C -0.584 174.091 174.900 -0.375 0.000 1.289 89 G CA -0.114 44.878 45.100 -0.179 0.000 0.996 89 G HN 2.181 nan 8.290 nan 0.000 0.487 90 A N -0.409 121.965 122.820 -0.743 0.000 2.332 90 A HA 0.864 5.184 4.320 0.000 0.000 0.300 90 A C -1.093 176.062 177.584 -0.715 0.000 1.153 90 A CA -0.469 51.281 52.037 -0.478 0.000 0.764 90 A CB 0.473 19.335 19.000 -0.231 0.000 1.174 90 A HN 1.265 nan 8.150 nan 0.000 0.467 91 F N 0.834 120.835 119.950 0.084 0.000 2.520 91 F HA 0.488 5.015 4.527 0.000 0.000 0.322 91 F C 0.812 176.641 175.800 0.048 0.000 1.103 91 F CA -0.573 57.472 58.000 0.076 0.000 0.926 91 F CB 2.113 41.207 39.000 0.157 0.000 1.154 91 F HN 0.408 nan 8.300 nan 0.000 0.453 92 T N 3.999 118.656 114.554 0.171 0.000 2.916 92 T HA 0.369 4.719 4.350 0.000 0.000 0.303 92 T C 0.103 174.907 174.700 0.173 0.000 1.025 92 T CA 0.065 62.228 62.100 0.106 0.000 1.142 92 T CB 0.184 69.052 68.868 -0.001 0.000 0.947 92 T HN 0.328 nan 8.240 nan 0.000 0.544 93 I N 5.214 125.828 120.570 0.073 0.000 2.330 93 I HA 0.473 4.643 4.170 0.000 0.000 0.289 93 I C -0.200 175.900 176.117 -0.028 0.000 1.001 93 I CA -0.689 60.539 61.300 -0.121 0.000 1.193 93 I CB 0.726 38.558 38.000 -0.279 0.000 1.345 93 I HN 0.667 nan 8.210 nan 0.000 0.461 94 W N 5.753 126.835 121.300 -0.363 0.000 3.047 94 W HA 0.500 5.160 4.660 0.000 0.000 0.341 94 W C -1.615 174.689 176.519 -0.357 0.000 1.225 94 W CA -1.957 55.198 57.345 -0.316 0.000 1.150 94 W CB 0.684 30.024 29.460 -0.201 0.000 1.470 94 W HN 0.454 nan 8.180 nan 0.000 0.578 95 C N 4.426 123.500 119.300 -0.377 0.000 2.307 95 C HA 0.254 4.715 4.460 0.000 0.000 0.340 95 C C 1.502 176.268 174.990 -0.372 0.000 1.275 95 C CA -0.231 58.486 59.018 -0.501 0.000 1.811 95 C CB 0.333 27.709 27.740 -0.606 0.000 2.372 95 C HN 0.630 nan 8.230 nan 0.000 0.531 96 Q N 4.885 124.318 119.800 -0.612 0.000 2.403 96 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 96 Q C 0.752 176.643 176.000 -0.181 0.000 0.932 96 Q CA 0.955 56.494 55.803 -0.439 0.000 0.945 96 Q CB -0.049 28.328 28.738 -0.602 0.000 1.045 96 Q HN 0.918 nan 8.270 nan 0.000 0.511 97 L N -0.547 120.506 121.223 -0.285 0.000 2.470 97 L HA 0.246 4.586 4.340 0.000 0.000 0.219 97 L C 0.316 176.983 176.870 -0.338 0.000 1.071 97 L CA 0.309 54.923 54.840 -0.376 0.000 0.850 97 L CB 0.105 41.786 42.059 -0.630 0.000 1.040 97 L HN 0.199 nan 8.230 nan 0.000 0.475 98 H N -1.478 117.660 119.070 0.113 0.000 2.771 98 H HA 0.383 4.939 4.556 0.000 0.000 0.367 98 H C -2.368 173.049 175.328 0.148 0.000 1.172 98 H CA -2.278 53.855 56.048 0.142 0.000 1.186 98 H CB 0.578 30.463 29.762 0.206 0.000 1.790 98 H HN -0.233 nan 8.280 nan 0.000 0.556 99 P HA -0.013 nan 4.420 nan 0.000 0.264 99 P C 0.253 177.669 177.300 0.194 0.000 1.193 99 P CA 0.021 63.231 63.100 0.182 0.000 0.763 99 P CB 0.783 32.568 31.700 0.143 0.000 0.810 100 K N 2.404 122.890 120.400 0.144 0.000 2.360 100 K HA -0.138 4.182 4.320 0.000 0.000 0.201 100 K C 1.107 177.780 176.600 0.122 0.000 1.046 100 K CA 1.181 57.545 56.287 0.127 0.000 0.940 100 K CB -0.175 32.359 32.500 0.056 0.000 0.748 100 K HN 0.558 nan 8.250 nan 0.000 0.465 101 N N 0.151 118.918 118.700 0.111 0.000 2.230 101 N HA -0.021 4.719 4.740 0.000 0.000 0.202 101 N C 0.983 176.567 175.510 0.125 0.000 1.119 101 N CA 0.225 53.333 53.050 0.098 0.000 0.851 101 N CB 0.327 38.852 38.487 0.064 0.000 0.990 101 N HN 0.041 nan 8.380 nan 0.000 0.497 102 I N 0.124 120.797 120.570 0.172 0.000 3.136 102 I HA 0.078 4.248 4.170 0.000 0.000 0.262 102 I C 0.399 176.658 176.117 0.237 0.000 1.132 102 I CA 0.431 61.852 61.300 0.201 0.000 1.450 102 I CB -0.956 37.175 38.000 0.217 0.000 1.315 102 I HN 0.221 nan 8.210 nan 0.000 0.460 103 H N 3.277 122.447 119.070 0.166 0.000 2.746 103 H HA 0.420 4.977 4.556 0.000 0.000 0.269 103 H C -0.241 175.171 175.328 0.140 0.000 1.248 103 H CA -0.508 55.641 56.048 0.168 0.000 1.258 103 H CB 0.155 30.064 29.762 0.245 0.000 1.441 103 H HN 0.023 nan 8.280 nan 0.000 0.508 104 L N 6.968 128.390 121.223 0.331 0.000 2.490 104 L HA 0.142 4.482 4.340 0.000 0.000 0.274 104 L C -1.786 175.204 176.870 0.201 0.000 1.201 104 L CA -1.697 53.267 54.840 0.208 0.000 0.869 104 L CB 0.148 42.286 42.059 0.131 0.000 1.123 104 L HN 0.569 nan 8.230 nan 0.000 0.484 105 P HA 0.261 nan 4.420 nan 0.000 0.276 105 P C -0.299 177.035 177.300 0.058 0.000 1.261 105 P CA -0.242 62.903 63.100 0.074 0.000 0.800 105 P CB 1.542 33.281 31.700 0.064 0.000 1.066 106 G N -0.419 108.401 108.800 0.032 0.000 3.262 106 G HA2 0.695 4.655 3.960 0.000 0.000 0.229 106 G HA3 0.695 4.655 3.960 0.000 0.000 0.229 106 G C -1.342 173.568 174.900 0.017 0.000 1.280 106 G CA -0.535 44.580 45.100 0.025 0.000 0.951 106 G HN 0.501 nan 8.290 nan 0.000 0.589 107 T N -0.101 114.464 114.554 0.018 0.000 2.956 107 T HA 0.453 4.803 4.350 0.000 0.000 0.312 107 T C -1.543 173.188 174.700 0.052 0.000 1.151 107 T CA -0.327 61.794 62.100 0.036 0.000 1.024 107 T CB 1.925 70.804 68.868 0.019 0.000 1.140 107 T HN 0.549 nan 8.240 nan 0.000 0.473 108 L N 3.320 124.618 121.223 0.124 0.000 2.280 108 L HA 0.574 4.914 4.340 0.000 0.000 0.287 108 L C -0.824 176.185 176.870 0.231 0.000 1.023 108 L CA -0.323 54.617 54.840 0.167 0.000 0.819 108 L CB 0.663 42.865 42.059 0.237 0.000 1.212 108 L HN 0.501 nan 8.230 nan 0.000 0.420 109 N N 4.798 123.586 118.700 0.147 0.000 2.469 109 N HA 0.320 5.060 4.740 0.000 0.000 0.253 109 N C -1.240 174.377 175.510 0.179 0.000 0.970 109 N CA -0.311 52.822 53.050 0.138 0.000 0.940 109 N CB 2.262 40.789 38.487 0.066 0.000 1.128 109 N HN 0.371 nan 8.380 nan 0.000 0.503 110 V N 3.232 123.306 119.914 0.266 0.000 2.333 110 V HA 0.276 4.396 4.120 0.000 0.000 0.274 110 V C 0.445 176.650 176.094 0.185 0.000 1.028 110 V CA -0.671 61.781 62.300 0.252 0.000 0.851 110 V CB 1.263 33.320 31.823 0.389 0.000 1.000 110 V HN 0.255 nan 8.190 nan 0.000 0.456 111 V N 4.114 124.106 119.914 0.129 0.000 2.612 111 V HA 0.419 4.539 4.120 0.000 0.000 0.301 111 V C 0.619 176.766 176.094 0.089 0.000 1.046 111 V CA -0.898 61.459 62.300 0.096 0.000 0.946 111 V CB 1.680 33.547 31.823 0.073 0.000 1.003 111 V HN 0.779 nan 8.190 nan 0.000 0.459 112 E N 0.000 120.245 120.200 0.075 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.440 56.400 0.066 0.000 0.976 112 E CB 0.000 29.732 29.700 0.053 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440