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 2es2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVEGNRGPQA ANVTKEA 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 0.000 176.172 176.300 -0.213 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.152 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 L N 1.309 122.281 121.223 -0.419 0.000 2.399 2 L HA 0.487 4.651 4.340 -0.294 0.000 0.266 2 L C 0.034 176.747 176.870 -0.262 0.000 1.114 2 L CA -0.528 54.052 54.840 -0.433 0.000 0.804 2 L CB 0.799 42.408 42.059 -0.750 0.000 1.146 2 L HN 0.564 nan 8.230 nan 0.000 0.451 3 E N 0.441 120.612 120.200 -0.048 0.000 2.171 3 E HA 0.701 4.874 4.350 -0.294 0.000 0.271 3 E C -0.160 176.563 176.600 0.205 0.000 0.916 3 E CA -0.237 56.219 56.400 0.093 0.000 0.774 3 E CB 2.053 31.779 29.700 0.043 0.000 1.128 3 E HN 0.680 nan 8.360 nan 0.000 0.403 4 G N 0.352 109.312 108.800 0.267 0.000 2.749 4 G HA2 0.632 4.416 3.960 -0.294 0.000 0.300 4 G HA3 0.632 4.416 3.960 -0.294 0.000 0.300 4 G C -1.234 173.718 174.900 0.086 0.000 1.352 4 G CA -0.605 44.618 45.100 0.206 0.000 0.789 4 G HN 0.219 nan 8.290 nan 0.000 0.509 5 K N -0.900 119.516 120.400 0.026 0.000 2.464 5 K HA 0.633 4.776 4.320 -0.294 0.000 0.253 5 K C -0.504 176.066 176.600 -0.050 0.000 0.933 5 K CA -0.678 55.598 56.287 -0.018 0.000 0.801 5 K CB 1.822 34.307 32.500 -0.024 0.000 1.271 5 K HN 0.695 nan 8.250 nan 0.000 0.430 6 V N 3.696 123.572 119.914 -0.063 0.000 2.446 6 V HA 0.089 4.032 4.120 -0.294 0.000 0.276 6 V C 1.718 177.770 176.094 -0.069 0.000 1.030 6 V CA 0.472 62.741 62.300 -0.053 0.000 1.033 6 V CB 0.824 32.615 31.823 -0.054 0.000 0.993 6 V HN 0.787 nan 8.190 nan 0.000 0.477 7 K N 3.777 124.139 120.400 -0.064 0.000 2.067 7 K HA 0.043 4.186 4.320 -0.294 0.000 0.203 7 K C -0.247 176.075 176.600 -0.464 0.000 1.048 7 K CA 0.787 56.907 56.287 -0.280 0.000 0.954 7 K CB 0.333 32.703 32.500 -0.217 0.000 0.737 7 K HN 0.657 nan 8.250 nan 0.000 0.444 8 W N -0.733 120.659 121.300 0.154 0.000 3.138 8 W HA 0.403 4.951 4.660 -0.187 0.000 0.331 8 W C -1.318 175.310 176.519 0.182 0.000 1.166 8 W CA -1.009 56.426 57.345 0.149 0.000 1.212 8 W CB 1.245 30.823 29.460 0.195 0.000 1.399 8 W HN -0.177 nan 8.180 nan 0.000 0.514 9 F N 3.415 123.494 119.950 0.216 0.000 2.573 9 F HA 0.316 4.670 4.527 -0.289 0.000 0.316 9 F C -0.429 175.343 175.800 -0.047 0.000 1.148 9 F CA -0.894 57.117 58.000 0.017 0.000 0.940 9 F CB 1.366 40.347 39.000 -0.032 0.000 1.214 9 F HN 0.222 nan 8.300 nan 0.000 0.448 10 N N 2.921 121.236 118.700 -0.642 0.000 2.439 10 N HA 0.064 4.627 4.740 -0.294 0.000 0.243 10 N C 0.809 176.125 175.510 -0.322 0.000 1.088 10 N CA 0.479 53.236 53.050 -0.488 0.000 0.940 10 N CB 1.290 39.312 38.487 -0.774 0.000 1.180 10 N HN 0.714 nan 8.380 nan 0.000 0.505 11 S N 2.615 118.322 115.700 0.011 0.000 2.383 11 S HA -0.202 4.091 4.470 -0.294 0.000 0.229 11 S C 1.462 176.135 174.600 0.121 0.000 1.030 11 S CA 1.020 59.325 58.200 0.176 0.000 1.002 11 S CB -0.120 63.169 63.200 0.148 0.000 0.829 11 S HN 0.766 nan 8.310 nan 0.000 0.467 12 E N 1.574 121.787 120.200 0.021 0.000 2.028 12 E HA -0.078 4.095 4.350 -0.294 0.000 0.190 12 E C 1.662 178.279 176.600 0.029 0.000 0.984 12 E CA 0.884 57.302 56.400 0.030 0.000 0.800 12 E CB -0.020 29.681 29.700 0.003 0.000 0.758 12 E HN 0.529 nan 8.360 nan 0.000 0.448 13 K N -0.946 119.433 120.400 -0.035 0.000 2.393 13 K HA 0.143 4.287 4.320 -0.294 0.000 0.193 13 K C 0.601 177.257 176.600 0.094 0.000 1.026 13 K CA 0.456 56.783 56.287 0.067 0.000 1.064 13 K CB 0.887 33.494 32.500 0.178 0.000 0.833 13 K HN 0.298 nan 8.250 nan 0.000 0.521 14 G N 2.184 110.908 108.800 -0.127 0.000 2.225 14 G HA2 -0.257 3.526 3.960 -0.294 0.000 0.264 14 G HA3 -0.257 3.526 3.960 -0.294 0.000 0.264 14 G C -0.259 174.533 174.900 -0.181 0.000 1.060 14 G CA 0.471 45.531 45.100 -0.067 0.000 0.833 14 G HN 0.365 nan 8.290 nan 0.000 0.498 15 F N -2.327 117.119 119.950 -0.840 0.000 2.686 15 F HA 0.898 5.228 4.527 -0.327 0.000 0.311 15 F C 0.332 175.479 175.800 -1.088 0.000 1.128 15 F CA -0.613 56.892 58.000 -0.825 0.000 0.946 15 F CB 1.047 39.861 39.000 -0.310 0.000 1.336 15 F HN 0.817 nan 8.300 nan 0.000 0.457 16 G N 0.337 108.742 108.800 -0.659 0.000 2.578 16 G HA2 0.586 4.369 3.960 -0.294 0.000 0.302 16 G HA3 0.586 4.369 3.960 -0.294 0.000 0.302 16 G C -2.491 172.097 174.900 -0.520 0.000 1.243 16 G CA -0.919 43.981 45.100 -0.334 0.000 0.843 16 G HN 0.623 nan 8.290 nan 0.000 0.486 17 F N -0.096 119.954 119.950 0.167 0.000 2.569 17 F HA 0.651 5.148 4.527 -0.051 0.000 0.312 17 F C -0.039 175.788 175.800 0.045 0.000 1.109 17 F CA -0.578 57.510 58.000 0.147 0.000 0.919 17 F CB 2.387 41.562 39.000 0.292 0.000 1.211 17 F HN 0.209 nan 8.300 nan 0.000 0.446 18 I N 2.847 123.455 120.570 0.063 0.000 2.336 18 I HA 0.294 4.287 4.170 -0.294 0.000 0.292 18 I C -0.305 175.826 176.117 0.022 0.000 0.991 18 I CA -0.590 60.664 61.300 -0.077 0.000 1.227 18 I CB 1.473 39.217 38.000 -0.427 0.000 1.366 18 I HN 0.624 nan 8.210 nan 0.000 0.466 19 E N 6.367 126.580 120.200 0.021 0.000 2.231 19 E HA 0.614 4.788 4.350 -0.294 0.000 0.277 19 E C -1.402 175.243 176.600 0.076 0.000 0.999 19 E CA -0.740 55.691 56.400 0.050 0.000 0.827 19 E CB 2.255 31.960 29.700 0.007 0.000 1.101 19 E HN 0.268 nan 8.360 nan 0.000 0.393 20 V N 1.504 121.482 119.914 0.106 0.000 2.482 20 V HA 0.327 4.271 4.120 -0.294 0.000 0.295 20 V C 0.099 176.244 176.094 0.085 0.000 1.026 20 V CA -0.390 61.988 62.300 0.130 0.000 0.856 20 V CB 0.994 32.942 31.823 0.208 0.000 1.001 20 V HN 0.933 nan 8.190 nan 0.000 0.424 21 E N 2.526 122.763 120.200 0.061 0.000 2.694 21 E HA 0.358 4.532 4.350 -0.294 0.000 0.250 21 E C 1.470 178.095 176.600 0.042 0.000 0.963 21 E CA 0.638 57.062 56.400 0.041 0.000 0.949 21 E CB -0.185 29.533 29.700 0.030 0.000 0.911 21 E HN 2.282 nan 8.360 nan 0.000 0.500 22 G N 1.824 110.647 108.800 0.037 0.000 2.168 22 G HA2 -0.205 3.579 3.960 -0.294 0.000 0.257 22 G HA3 -0.205 3.579 3.960 -0.294 0.000 0.257 22 G C 0.288 175.215 174.900 0.045 0.000 0.997 22 G CA 0.701 45.822 45.100 0.036 0.000 0.708 22 G HN 0.773 nan 8.290 nan 0.000 0.520 23 Q N -0.136 119.700 119.800 0.060 0.000 2.528 23 Q HA 0.388 4.551 4.340 -0.294 0.000 0.289 23 Q C -0.606 175.445 176.000 0.086 0.000 1.091 23 Q CA -0.841 55.007 55.803 0.074 0.000 0.797 23 Q CB 1.135 29.929 28.738 0.095 0.000 1.466 23 Q HN 0.326 nan 8.270 nan 0.000 0.436 24 D N 1.344 121.801 120.400 0.096 0.000 2.399 24 D HA 0.056 4.519 4.640 -0.294 0.000 0.241 24 D C -0.448 175.940 176.300 0.148 0.000 1.133 24 D CA 0.187 54.253 54.000 0.110 0.000 0.890 24 D CB 0.761 41.627 40.800 0.110 0.000 1.201 24 D HN 0.215 nan 8.370 nan 0.000 0.432 25 D N 0.431 120.926 120.400 0.159 0.000 2.419 25 D HA 0.066 4.529 4.640 -0.294 0.000 0.236 25 D C -0.065 176.407 176.300 0.287 0.000 1.165 25 D CA 0.193 54.327 54.000 0.223 0.000 0.882 25 D CB 0.908 41.863 40.800 0.259 0.000 1.201 25 D HN -0.068 nan 8.370 nan 0.000 0.443 26 V N 2.359 122.432 119.914 0.266 0.000 2.540 26 V HA 0.212 4.155 4.120 -0.294 0.000 0.302 26 V C -0.183 176.012 176.094 0.169 0.000 1.035 26 V CA -1.033 61.400 62.300 0.223 0.000 0.873 26 V CB 1.479 33.385 31.823 0.138 0.000 0.992 26 V HN 0.384 nan 8.190 nan 0.000 0.428 27 F N 5.510 125.470 119.950 0.017 0.000 2.495 27 F HA 0.553 4.888 4.527 -0.321 0.000 0.365 27 F C -0.085 175.606 175.800 -0.182 0.000 1.090 27 F CA 0.120 57.948 58.000 -0.287 0.000 1.235 27 F CB 1.098 39.971 39.000 -0.211 0.000 1.119 27 F HN 0.346 nan 8.300 nan 0.000 0.562 28 V N 7.592 126.923 119.914 -0.971 0.000 2.487 28 V HA 0.314 4.257 4.120 -0.294 0.000 0.298 28 V C -1.036 174.643 176.094 -0.691 0.000 1.028 28 V CA -0.442 61.494 62.300 -0.607 0.000 0.860 28 V CB 1.120 32.775 31.823 -0.280 0.000 0.991 28 V HN 0.910 nan 8.190 nan 0.000 0.427 29 H N 5.468 124.260 119.070 -0.464 0.000 2.525 29 H HA 0.259 4.636 4.556 -0.299 0.000 0.340 29 H C 0.824 176.129 175.328 -0.039 0.000 1.168 29 H CA 0.114 56.037 56.048 -0.209 0.000 1.247 29 H CB 1.798 31.497 29.762 -0.105 0.000 1.568 29 H HN 0.785 nan 8.280 nan 0.000 0.536 30 F N 1.735 121.328 119.950 -0.596 0.000 2.250 30 F HA -0.158 4.190 4.527 -0.299 0.000 0.301 30 F C 1.996 177.687 175.800 -0.181 0.000 1.077 30 F CA 0.981 58.806 58.000 -0.292 0.000 1.348 30 F CB -0.760 38.039 39.000 -0.336 0.000 1.040 30 F HN 0.312 nan 8.300 nan 0.000 0.509 31 S N 0.513 115.830 115.700 -0.640 0.000 2.481 31 S HA 0.137 4.431 4.470 -0.294 0.000 0.231 31 S C 2.005 176.560 174.600 -0.075 0.000 0.996 31 S CA 0.392 58.400 58.200 -0.320 0.000 0.942 31 S CB -0.782 62.270 63.200 -0.246 0.000 0.768 31 S HN 0.547 nan 8.310 nan 0.000 0.520 32 A N 1.155 123.952 122.820 -0.038 0.000 2.123 32 A HA 0.380 4.524 4.320 -0.294 0.000 0.214 32 A C 0.887 178.468 177.584 -0.005 0.000 1.152 32 A CA -0.019 52.017 52.037 -0.003 0.000 0.728 32 A CB -0.487 18.519 19.000 0.010 0.000 0.814 32 A HN 0.559 nan 8.150 nan 0.000 0.464 33 I N 1.478 122.035 120.570 -0.020 0.000 2.496 33 I HA 0.067 4.060 4.170 -0.294 0.000 0.285 33 I C -0.011 176.097 176.117 -0.014 0.000 1.080 33 I CA -0.385 60.894 61.300 -0.035 0.000 1.404 33 I CB 0.749 38.702 38.000 -0.078 0.000 1.403 33 I HN 0.268 nan 8.210 nan 0.000 0.539 34 Q N 4.290 124.082 119.800 -0.013 0.000 2.260 34 Q HA 0.674 4.838 4.340 -0.294 0.000 0.242 34 Q C 0.314 176.310 176.000 -0.007 0.000 0.932 34 Q CA -0.220 55.582 55.803 -0.001 0.000 0.891 34 Q CB 1.735 30.476 28.738 0.005 0.000 1.222 34 Q HN 0.941 nan 8.270 nan 0.000 0.453 35 G N 0.414 109.215 108.800 0.003 0.000 2.479 35 G HA2 -0.094 3.690 3.960 -0.294 0.000 0.686 35 G HA3 -0.094 3.690 3.960 -0.294 0.000 0.686 35 G C -1.150 173.758 174.900 0.012 0.000 1.295 35 G CA -0.758 44.344 45.100 0.004 0.000 0.922 35 G HN 0.385 nan 8.290 nan 0.000 0.582 36 E N -0.809 119.401 120.200 0.016 0.000 2.318 36 E HA 0.735 4.909 4.350 -0.294 0.000 0.265 36 E C 1.202 177.823 176.600 0.036 0.000 1.069 36 E CA 1.154 57.569 56.400 0.026 0.000 0.893 36 E CB 0.967 30.681 29.700 0.024 0.000 1.076 36 E HN 2.584 nan 8.360 nan 0.000 0.414 37 G N 0.551 109.381 108.800 0.050 0.000 2.593 37 G HA2 -0.269 3.515 3.960 -0.294 0.000 0.237 37 G HA3 -0.269 3.515 3.960 -0.294 0.000 0.237 37 G C -0.325 174.636 174.900 0.101 0.000 1.312 37 G CA -0.149 44.999 45.100 0.080 0.000 0.896 37 G HN 0.733 nan 8.290 nan 0.000 0.574 38 F N 2.280 122.214 119.950 -0.027 0.000 2.538 38 F HA 0.518 4.867 4.527 -0.296 0.000 0.371 38 F C 1.056 176.827 175.800 -0.047 0.000 1.087 38 F CA 0.297 58.264 58.000 -0.056 0.000 1.250 38 F CB 0.514 39.473 39.000 -0.069 0.000 1.110 38 F HN 0.375 nan 8.300 nan 0.000 0.570 39 K N 4.755 124.788 120.400 -0.612 0.000 2.240 39 K HA 0.448 4.592 4.320 -0.294 0.000 0.271 39 K C -0.378 175.930 176.600 -0.486 0.000 1.018 39 K CA -0.567 55.504 56.287 -0.361 0.000 0.874 39 K CB 1.720 34.146 32.500 -0.124 0.000 1.098 39 K HN 0.715 nan 8.250 nan 0.000 0.458 40 T N 2.297 116.667 114.554 -0.307 0.000 2.769 40 T HA 0.596 4.769 4.350 -0.294 0.000 0.306 40 T C -1.927 172.456 174.700 -0.528 0.000 1.400 40 T CA -0.680 61.203 62.100 -0.361 0.000 1.007 40 T CB 0.879 69.743 68.868 -0.007 0.000 1.392 40 T HN 0.395 nan 8.240 nan 0.000 0.500 41 L N 1.909 122.605 121.223 -0.877 0.000 2.445 41 L HA 0.646 4.809 4.340 -0.294 0.000 0.262 41 L C -0.690 175.981 176.870 -0.332 0.000 0.974 41 L CA -1.017 53.419 54.840 -0.673 0.000 0.822 41 L CB 2.309 43.792 42.059 -0.960 0.000 1.339 41 L HN 0.538 nan 8.230 nan 0.000 0.409 42 E N 1.240 121.348 120.200 -0.154 0.000 2.202 42 E HA 0.318 4.491 4.350 -0.294 0.000 0.272 42 E C -0.947 175.639 176.600 -0.024 0.000 0.951 42 E CA -0.848 55.531 56.400 -0.035 0.000 0.813 42 E CB 2.015 31.705 29.700 -0.017 0.000 1.151 42 E HN 0.423 nan 8.360 nan 0.000 0.398 43 E N -0.266 119.947 120.200 0.022 0.000 2.452 43 E HA 0.244 4.417 4.350 -0.294 0.000 0.261 43 E C 0.952 177.523 176.600 -0.047 0.000 0.987 43 E CA 1.524 57.915 56.400 -0.014 0.000 0.926 43 E CB 0.243 29.930 29.700 -0.021 0.000 0.934 43 E HN 0.776 nan 8.360 nan 0.000 0.452 44 G N 2.378 111.137 108.800 -0.068 0.000 2.234 44 G HA2 -0.339 3.444 3.960 -0.294 0.000 0.235 44 G HA3 -0.339 3.444 3.960 -0.294 0.000 0.235 44 G C 0.280 175.151 174.900 -0.048 0.000 0.997 44 G CA 0.206 45.270 45.100 -0.061 0.000 0.623 44 G HN 0.526 nan 8.290 nan 0.000 0.514 45 Q N 1.535 121.303 119.800 -0.053 0.000 2.289 45 Q HA 0.652 4.815 4.340 -0.294 0.000 0.273 45 Q C 0.553 176.527 176.000 -0.042 0.000 1.029 45 Q CA 0.753 56.525 55.803 -0.051 0.000 0.896 45 Q CB 0.816 29.509 28.738 -0.074 0.000 1.182 45 Q HN 1.255 nan 8.270 nan 0.000 0.385 46 A N 3.937 126.742 122.820 -0.025 0.000 2.440 46 A HA 0.534 4.677 4.320 -0.294 0.000 0.251 46 A C -0.505 177.080 177.584 0.003 0.000 1.089 46 A CA 0.039 52.073 52.037 -0.004 0.000 0.779 46 A CB 0.127 19.129 19.000 0.004 0.000 1.022 46 A HN 0.948 nan 8.150 nan 0.000 0.492 47 V N 0.222 120.157 119.914 0.036 0.000 3.078 47 V HA 0.912 4.856 4.120 -0.294 0.000 0.311 47 V C -0.170 176.027 176.094 0.173 0.000 1.138 47 V CA -0.203 62.136 62.300 0.065 0.000 1.007 47 V CB 1.603 33.436 31.823 0.016 0.000 1.045 47 V HN 1.350 nan 8.190 nan 0.000 0.432 48 S N 2.300 118.104 115.700 0.172 0.000 2.503 48 S HA 0.993 5.287 4.470 -0.294 0.000 0.301 48 S C -0.821 173.949 174.600 0.284 0.000 1.087 48 S CA -0.505 57.804 58.200 0.182 0.000 1.042 48 S CB 1.582 64.819 63.200 0.062 0.000 1.043 48 S HN 2.135 nan 8.310 nan 0.000 0.489 49 F N -1.286 118.663 119.950 -0.002 0.000 2.858 49 F HA 0.760 5.116 4.527 -0.285 0.000 0.319 49 F C -1.407 174.399 175.800 0.009 0.000 1.166 49 F CA -1.108 56.893 58.000 0.002 0.000 0.899 49 F CB 0.524 39.526 39.000 0.003 0.000 1.332 49 F HN 0.653 nan 8.300 nan 0.000 0.461 50 E N 1.252 121.447 120.200 -0.009 0.000 2.339 50 E HA 0.729 4.902 4.350 -0.294 0.000 0.262 50 E C -1.384 175.291 176.600 0.127 0.000 0.934 50 E CA -1.104 55.235 56.400 -0.103 0.000 0.802 50 E CB 3.079 32.760 29.700 -0.032 0.000 1.275 50 E HN 0.576 nan 8.360 nan 0.000 0.427 51 I N 1.290 121.905 120.570 0.073 0.000 2.377 51 I HA 0.341 4.335 4.170 -0.294 0.000 0.293 51 I C -0.701 175.473 176.117 0.096 0.000 0.987 51 I CA -0.978 60.417 61.300 0.158 0.000 1.185 51 I CB 1.652 39.741 38.000 0.149 0.000 1.341 51 I HN 0.186 nan 8.210 nan 0.000 0.455 52 V N 4.360 124.336 119.914 0.103 0.000 2.864 52 V HA 0.317 4.261 4.120 -0.294 0.000 0.314 52 V C -0.336 175.793 176.094 0.059 0.000 1.073 52 V CA -0.826 61.514 62.300 0.066 0.000 0.956 52 V CB 2.184 34.042 31.823 0.058 0.000 1.023 52 V HN 0.603 nan 8.190 nan 0.000 0.435 53 E N 1.921 122.143 120.200 0.037 0.000 2.129 53 E HA 0.490 4.664 4.350 -0.294 0.000 0.283 53 E C 0.380 176.988 176.600 0.014 0.000 1.080 53 E CA 0.346 56.761 56.400 0.025 0.000 0.867 53 E CB 0.839 30.548 29.700 0.014 0.000 1.056 53 E HN 0.826 nan 8.360 nan 0.000 0.404 54 G N 3.066 111.871 108.800 0.008 0.000 2.525 54 G HA2 -0.039 3.744 3.960 -0.294 0.000 0.287 54 G HA3 -0.039 3.744 3.960 -0.294 0.000 0.287 54 G C 0.845 175.725 174.900 -0.034 0.000 1.350 54 G CA -0.362 44.730 45.100 -0.014 0.000 1.039 54 G HN 0.734 nan 8.290 nan 0.000 0.513 55 N N -0.965 117.702 118.700 -0.055 0.000 2.137 55 N HA -0.104 4.459 4.740 -0.294 0.000 0.190 55 N C 0.899 176.368 175.510 -0.069 0.000 1.017 55 N CA 0.705 53.717 53.050 -0.062 0.000 0.859 55 N CB -0.014 38.427 38.487 -0.078 0.000 1.002 55 N HN 0.302 nan 8.380 nan 0.000 0.428 56 R N -0.053 120.391 120.500 -0.092 0.000 2.881 56 R HA 0.294 4.457 4.340 -0.294 0.000 0.331 56 R C -0.205 176.040 176.300 -0.091 0.000 1.207 56 R CA 0.027 56.065 56.100 -0.103 0.000 1.265 56 R CB 1.239 31.445 30.300 -0.157 0.000 1.351 56 R HN 0.239 nan 8.270 nan 0.000 0.613 57 G N 1.863 110.635 108.800 -0.047 0.000 2.566 57 G HA2 -0.175 3.609 3.960 -0.294 0.000 0.599 57 G HA3 -0.175 3.609 3.960 -0.294 0.000 0.599 57 G C -2.910 171.997 174.900 0.011 0.000 1.292 57 G CA -1.303 43.788 45.100 -0.014 0.000 0.922 57 G HN 0.080 nan 8.290 nan 0.000 0.514 58 P HA 0.306 nan 4.420 nan 0.000 0.271 58 P C -0.457 176.923 177.300 0.133 0.000 1.216 58 P CA 0.440 63.593 63.100 0.090 0.000 0.776 58 P CB 0.920 32.686 31.700 0.110 0.000 0.881 59 Q N 0.480 120.373 119.800 0.154 0.000 2.456 59 Q HA 0.652 4.816 4.340 -0.294 0.000 0.283 59 Q C -0.679 175.436 176.000 0.191 0.000 1.084 59 Q CA -1.159 54.779 55.803 0.225 0.000 0.801 59 Q CB 2.628 31.507 28.738 0.236 0.000 1.434 59 Q HN 0.499 nan 8.270 nan 0.000 0.419 60 A N 0.710 123.620 122.820 0.149 0.000 2.407 60 A HA 0.693 4.837 4.320 -0.294 0.000 0.248 60 A C -0.630 177.039 177.584 0.141 0.000 1.082 60 A CA 0.295 52.426 52.037 0.157 0.000 0.785 60 A CB 0.280 19.240 19.000 -0.068 0.000 1.020 60 A HN 0.664 nan 8.150 nan 0.000 0.489 61 A N 1.600 124.535 122.820 0.190 0.000 2.515 61 A HA 0.684 4.827 4.320 -0.294 0.000 0.296 61 A C 0.337 177.998 177.584 0.128 0.000 1.094 61 A CA -0.143 51.965 52.037 0.119 0.000 0.718 61 A CB 0.492 19.547 19.000 0.091 0.000 1.307 61 A HN 1.558 nan 8.150 nan 0.000 0.408 62 N N -0.199 118.547 118.700 0.077 0.000 2.705 62 N HA -0.138 4.425 4.740 -0.294 0.000 0.255 62 N C -0.714 174.850 175.510 0.090 0.000 1.008 62 N CA 0.243 53.332 53.050 0.064 0.000 0.742 62 N CB -0.623 37.895 38.487 0.050 0.000 0.906 62 N HN 0.496 nan 8.380 nan 0.000 0.541 63 V N 1.653 121.613 119.914 0.076 0.000 2.455 63 V HA 0.262 4.206 4.120 -0.294 0.000 0.273 63 V C 0.737 176.849 176.094 0.031 0.000 1.045 63 V CA 0.224 62.569 62.300 0.076 0.000 0.976 63 V CB 1.502 33.324 31.823 -0.002 0.000 0.993 63 V HN 0.234 nan 8.190 nan 0.000 0.475 64 T N 5.417 119.999 114.554 0.046 0.000 2.824 64 T HA 0.379 4.552 4.350 -0.294 0.000 0.282 64 T C -0.281 174.423 174.700 0.007 0.000 0.993 64 T CA -0.840 61.270 62.100 0.016 0.000 0.967 64 T CB 1.296 70.177 68.868 0.022 0.000 0.960 64 T HN 0.570 nan 8.240 nan 0.000 0.441 65 K N 3.099 123.488 120.400 -0.019 0.000 2.339 65 K HA 0.275 4.419 4.320 -0.294 0.000 0.286 65 K C 0.209 176.802 176.600 -0.011 0.000 1.050 65 K CA -0.466 55.805 56.287 -0.027 0.000 0.956 65 K CB 0.640 33.112 32.500 -0.046 0.000 0.990 65 K HN 0.453 nan 8.250 nan 0.000 0.475 66 E N 1.218 121.415 120.200 -0.005 0.000 2.222 66 E HA 0.360 4.533 4.350 -0.294 0.000 0.267 66 E C -0.216 176.381 176.600 -0.005 0.000 0.963 66 E CA -0.716 55.684 56.400 0.001 0.000 0.837 66 E CB 1.825 31.533 29.700 0.012 0.000 1.183 66 E HN 0.644 nan 8.360 nan 0.000 0.403 67 A N 0.000 122.818 122.820 -0.004 0.000 2.254 67 A HA 0.000 4.143 4.320 -0.294 0.000 0.244 67 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 67 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486