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 1csq_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 0.000 176.151 176.300 -0.249 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 L N -0.206 120.767 121.223 -0.417 0.000 2.469 2 L HA 0.774 5.114 4.340 0.000 0.000 0.256 2 L C -0.000 176.605 176.870 -0.441 0.000 1.006 2 L CA -0.750 53.785 54.840 -0.508 0.000 0.832 2 L CB 2.180 43.722 42.059 -0.863 0.000 1.421 2 L HN 0.878 nan 8.230 nan 0.000 0.410 3 E N 0.072 120.137 120.200 -0.224 0.000 2.214 3 E HA 0.833 5.184 4.350 0.000 0.000 0.274 3 E C -0.259 176.389 176.600 0.079 0.000 0.977 3 E CA -0.094 56.272 56.400 -0.057 0.000 0.827 3 E CB 2.051 31.739 29.700 -0.020 0.000 1.130 3 E HN 0.929 nan 8.360 nan 0.000 0.394 4 G N 0.433 109.346 108.800 0.188 0.000 2.576 4 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 4 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 4 G C -1.184 173.801 174.900 0.143 0.000 1.442 4 G CA -0.693 44.556 45.100 0.247 0.000 0.792 4 G HN 0.491 nan 8.290 nan 0.000 0.491 5 K N -0.591 119.870 120.400 0.101 0.000 2.328 5 K HA 0.640 4.961 4.320 0.000 0.000 0.246 5 K C -0.842 175.777 176.600 0.033 0.000 0.955 5 K CA -0.915 55.405 56.287 0.056 0.000 0.817 5 K CB 3.000 35.532 32.500 0.053 0.000 1.208 5 K HN 0.449 nan 8.250 nan 0.000 0.432 6 V N 3.504 123.416 119.914 -0.003 0.000 2.408 6 V HA 0.084 4.204 4.120 0.000 0.000 0.267 6 V C 1.131 177.249 176.094 0.040 0.000 1.047 6 V CA 0.184 62.462 62.300 -0.037 0.000 0.937 6 V CB 0.998 32.747 31.823 -0.122 0.000 0.999 6 V HN 0.795 nan 8.190 nan 0.000 0.472 7 K N 6.566 127.019 120.400 0.089 0.000 2.001 7 K HA -0.037 4.283 4.320 0.000 0.000 0.214 7 K C 0.405 177.197 176.600 0.319 0.000 1.050 7 K CA 2.266 58.678 56.287 0.208 0.000 0.934 7 K CB 0.062 32.741 32.500 0.298 0.000 0.718 7 K HN 0.860 nan 8.250 nan 0.000 0.443 8 W N -2.651 118.742 121.300 0.154 0.000 3.059 8 W HA 0.472 5.132 4.660 0.000 0.000 0.329 8 W C -2.061 174.595 176.519 0.228 0.000 1.246 8 W CA -1.301 56.135 57.345 0.152 0.000 1.190 8 W CB 0.150 29.687 29.460 0.128 0.000 1.423 8 W HN -0.118 nan 8.180 nan 0.000 0.571 9 F N 2.667 122.553 119.950 -0.107 0.000 2.608 9 F HA 0.372 4.900 4.527 0.000 0.000 0.309 9 F C -0.820 174.902 175.800 -0.131 0.000 1.103 9 F CA -1.282 56.495 58.000 -0.372 0.000 0.954 9 F CB 1.915 40.767 39.000 -0.246 0.000 1.267 9 F HN 0.383 nan 8.300 nan 0.000 0.444 10 N N 2.655 120.885 118.700 -0.783 0.000 2.767 10 N HA 0.073 4.814 4.740 0.000 0.000 0.238 10 N C 0.844 175.960 175.510 -0.656 0.000 1.083 10 N CA 0.615 53.383 53.050 -0.471 0.000 0.964 10 N CB 1.123 39.266 38.487 -0.574 0.000 1.252 10 N HN 0.744 nan 8.380 nan 0.000 0.512 11 S N 2.942 118.439 115.700 -0.338 0.000 2.387 11 S HA -0.234 4.237 4.470 0.000 0.000 0.230 11 S C 1.193 175.685 174.600 -0.181 0.000 1.035 11 S CA 1.178 59.262 58.200 -0.194 0.000 1.014 11 S CB -0.089 63.145 63.200 0.058 0.000 0.836 11 S HN 0.519 nan 8.310 nan 0.000 0.466 12 E N 1.910 122.008 120.200 -0.171 0.000 2.001 12 E HA 0.002 4.352 4.350 0.000 0.000 0.195 12 E C 2.076 178.561 176.600 -0.192 0.000 1.002 12 E CA 1.418 57.742 56.400 -0.127 0.000 0.819 12 E CB -0.325 29.317 29.700 -0.096 0.000 0.769 12 E HN 0.486 nan 8.360 nan 0.000 0.454 13 K N -0.642 119.588 120.400 -0.283 0.000 2.487 13 K HA 0.146 4.466 4.320 0.000 0.000 0.192 13 K C 0.335 176.760 176.600 -0.291 0.000 1.027 13 K CA 0.639 56.782 56.287 -0.240 0.000 1.054 13 K CB 0.222 32.576 32.500 -0.243 0.000 0.824 13 K HN 0.327 nan 8.250 nan 0.000 0.510 14 G N 1.057 109.531 108.800 -0.542 0.000 2.295 14 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 14 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 14 G C -0.236 174.454 174.900 -0.351 0.000 1.055 14 G CA 0.841 45.628 45.100 -0.521 0.000 0.922 14 G HN 0.353 nan 8.290 nan 0.000 0.503 15 F N -2.820 116.708 119.950 -0.703 0.000 2.685 15 F HA 0.930 5.457 4.527 0.000 0.000 0.315 15 F C 0.445 175.739 175.800 -0.844 0.000 1.126 15 F CA -0.985 56.681 58.000 -0.557 0.000 0.950 15 F CB 0.976 39.642 39.000 -0.556 0.000 1.360 15 F HN 0.810 nan 8.300 nan 0.000 0.469 16 G N -0.047 108.375 108.800 -0.629 0.000 2.450 16 G HA2 0.565 4.525 3.960 0.000 0.000 0.273 16 G HA3 0.565 4.525 3.960 0.000 0.000 0.273 16 G C -2.518 171.789 174.900 -0.988 0.000 1.221 16 G CA -0.869 43.629 45.100 -1.002 0.000 0.900 16 G HN 0.658 nan 8.290 nan 0.000 0.483 17 F N -0.277 119.271 119.950 -0.669 0.000 2.608 17 F HA 0.634 5.161 4.527 0.001 0.000 0.309 17 F C -0.229 175.444 175.800 -0.212 0.000 1.103 17 F CA -0.584 57.232 58.000 -0.307 0.000 0.954 17 F CB 2.402 41.355 39.000 -0.078 0.000 1.267 17 F HN 0.274 nan 8.300 nan 0.000 0.444 18 I N 3.162 123.729 120.570 -0.005 0.000 2.330 18 I HA 0.297 4.467 4.170 0.000 0.000 0.289 18 I C -0.450 175.702 176.117 0.059 0.000 1.001 18 I CA -0.594 60.664 61.300 -0.070 0.000 1.193 18 I CB 1.382 39.176 38.000 -0.343 0.000 1.345 18 I HN 0.596 nan 8.210 nan 0.000 0.461 19 E N 6.522 126.783 120.200 0.101 0.000 2.277 19 E HA 0.642 4.992 4.350 0.000 0.000 0.274 19 E C -1.204 175.479 176.600 0.138 0.000 1.022 19 E CA -0.763 55.710 56.400 0.122 0.000 0.853 19 E CB 2.167 31.932 29.700 0.108 0.000 1.086 19 E HN 0.244 nan 8.360 nan 0.000 0.397 20 V N 0.544 120.545 119.914 0.147 0.000 2.735 20 V HA 0.422 4.542 4.120 0.000 0.000 0.310 20 V C 0.154 176.310 176.094 0.103 0.000 1.061 20 V CA -0.653 61.742 62.300 0.158 0.000 0.913 20 V CB 1.376 33.334 31.823 0.225 0.000 1.005 20 V HN 0.908 nan 8.190 nan 0.000 0.428 21 E N 1.612 121.861 120.200 0.082 0.000 2.081 21 E HA 0.472 4.822 4.350 0.000 0.000 0.270 21 E C 1.250 177.879 176.600 0.048 0.000 1.180 21 E CA 0.621 57.055 56.400 0.056 0.000 0.926 21 E CB -0.057 29.669 29.700 0.044 0.000 1.035 21 E HN 1.871 nan 8.360 nan 0.000 0.418 22 G N 2.047 110.875 108.800 0.047 0.000 2.424 22 G HA2 -0.218 3.743 3.960 0.000 0.000 0.207 22 G HA3 -0.218 3.743 3.960 0.000 0.000 0.207 22 G C 0.762 175.689 174.900 0.044 0.000 1.061 22 G CA 0.204 45.327 45.100 0.039 0.000 0.657 22 G HN 0.686 nan 8.290 nan 0.000 0.508 23 Q N 0.817 120.652 119.800 0.058 0.000 2.173 23 Q HA 0.548 4.888 4.340 0.000 0.000 0.186 23 Q C -0.762 175.283 176.000 0.075 0.000 1.018 23 Q CA -0.314 55.529 55.803 0.066 0.000 1.064 23 Q CB 0.513 29.298 28.738 0.078 0.000 1.130 23 Q HN 0.499 nan 8.270 nan 0.000 0.553 24 D N 0.150 120.599 120.400 0.082 0.000 2.332 24 D HA 0.167 4.808 4.640 0.000 0.000 0.252 24 D C -1.060 175.313 176.300 0.121 0.000 1.050 24 D CA -0.616 53.435 54.000 0.085 0.000 0.970 24 D CB 0.497 41.343 40.800 0.076 0.000 1.141 24 D HN 0.157 nan 8.370 nan 0.000 0.485 25 D N -0.033 120.442 120.400 0.124 0.000 2.548 25 D HA 0.116 4.756 4.640 0.000 0.000 0.231 25 D C -0.269 176.187 176.300 0.261 0.000 1.142 25 D CA 0.210 54.321 54.000 0.185 0.000 0.866 25 D CB 0.417 41.307 40.800 0.150 0.000 1.190 25 D HN 0.081 nan 8.370 nan 0.000 0.469 26 V N 0.612 120.665 119.914 0.232 0.000 2.581 26 V HA 0.398 4.518 4.120 0.000 0.000 0.303 26 V C -0.153 176.027 176.094 0.144 0.000 1.041 26 V CA -1.248 61.154 62.300 0.170 0.000 0.907 26 V CB 1.375 33.196 31.823 -0.004 0.000 0.994 26 V HN 0.323 nan 8.190 nan 0.000 0.442 27 F N 5.553 125.437 119.950 -0.109 0.000 2.445 27 F HA 0.621 5.148 4.527 0.000 0.000 0.359 27 F C 0.165 175.757 175.800 -0.346 0.000 1.101 27 F CA -0.476 57.234 58.000 -0.484 0.000 1.177 27 F CB 0.879 39.604 39.000 -0.459 0.000 1.110 27 F HN 0.530 nan 8.300 nan 0.000 0.522 28 V N 4.563 124.136 119.914 -0.569 0.000 2.834 28 V HA 0.504 4.624 4.120 0.000 0.000 0.313 28 V C -0.604 175.267 176.094 -0.370 0.000 1.060 28 V CA -0.792 61.306 62.300 -0.337 0.000 0.989 28 V CB 1.567 33.194 31.823 -0.327 0.000 1.041 28 V HN 0.899 nan 8.190 nan 0.000 0.459 29 H N 1.939 120.896 119.070 -0.190 0.000 2.690 29 H HA 0.356 4.912 4.556 0.000 0.000 0.368 29 H C 0.682 175.998 175.328 -0.020 0.000 1.150 29 H CA -0.391 55.611 56.048 -0.077 0.000 1.174 29 H CB 2.149 31.892 29.762 -0.032 0.000 1.684 29 H HN 0.738 nan 8.280 nan 0.000 0.538 30 F N 2.239 121.969 119.950 -0.366 0.000 2.147 30 F HA -0.222 4.305 4.527 0.000 0.000 0.301 30 F C 2.027 177.623 175.800 -0.340 0.000 1.084 30 F CA 1.236 59.070 58.000 -0.278 0.000 1.268 30 F CB -0.930 37.906 39.000 -0.274 0.000 1.009 30 F HN 0.337 nan 8.300 nan 0.000 0.486 31 S N 0.168 115.234 115.700 -1.056 0.000 2.595 31 S HA 0.266 4.737 4.470 0.000 0.000 0.235 31 S C 1.656 176.128 174.600 -0.213 0.000 0.974 31 S CA 0.216 58.104 58.200 -0.520 0.000 0.942 31 S CB -0.692 62.203 63.200 -0.509 0.000 0.766 31 S HN 0.600 nan 8.310 nan 0.000 0.536 32 A N 0.823 123.543 122.820 -0.167 0.000 2.267 32 A HA 0.477 4.798 4.320 0.000 0.000 0.213 32 A C 0.684 178.212 177.584 -0.093 0.000 1.192 32 A CA -0.352 51.633 52.037 -0.087 0.000 0.851 32 A CB -0.230 18.732 19.000 -0.063 0.000 0.881 32 A HN 0.584 nan 8.150 nan 0.000 0.494 33 I N 1.425 121.923 120.570 -0.121 0.000 2.379 33 I HA 0.138 4.308 4.170 0.000 0.000 0.290 33 I C -0.071 176.003 176.117 -0.072 0.000 1.063 33 I CA -0.314 60.916 61.300 -0.116 0.000 1.351 33 I CB 0.803 38.708 38.000 -0.159 0.000 1.410 33 I HN 0.154 nan 8.210 nan 0.000 0.505 34 Q N 4.128 123.896 119.800 -0.053 0.000 2.230 34 Q HA 0.787 5.127 4.340 0.000 0.000 0.248 34 Q C 0.282 176.263 176.000 -0.032 0.000 0.915 34 Q CA 0.067 55.851 55.803 -0.032 0.000 0.900 34 Q CB 1.917 30.644 28.738 -0.019 0.000 1.229 34 Q HN 0.874 nan 8.270 nan 0.000 0.439 35 G N -0.514 108.274 108.800 -0.020 0.000 2.334 35 G HA2 0.457 4.417 3.960 0.000 0.000 0.249 35 G HA3 0.457 4.417 3.960 0.000 0.000 0.249 35 G C -1.633 173.264 174.900 -0.005 0.000 1.327 35 G CA -0.137 44.954 45.100 -0.014 0.000 0.979 35 G HN 0.715 nan 8.290 nan 0.000 0.471 36 E N -1.389 118.812 120.200 0.001 0.000 2.308 36 E HA 0.952 5.302 4.350 0.000 0.000 0.275 36 E C 0.387 177.000 176.600 0.023 0.000 0.890 36 E CA 0.505 56.913 56.400 0.013 0.000 0.754 36 E CB 1.280 30.989 29.700 0.014 0.000 1.207 36 E HN 2.761 nan 8.360 nan 0.000 0.426 37 G N 0.203 109.028 108.800 0.042 0.000 2.392 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.677 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.677 37 G C -0.742 174.224 174.900 0.109 0.000 1.334 37 G CA -0.434 44.710 45.100 0.073 0.000 0.961 37 G HN 1.603 nan 8.290 nan 0.000 0.616 38 F N 1.225 121.170 119.950 -0.008 0.000 2.529 38 F HA 0.517 5.044 4.527 0.000 0.000 0.365 38 F C 1.170 176.967 175.800 -0.005 0.000 1.102 38 F CA -0.060 57.933 58.000 -0.012 0.000 1.271 38 F CB 0.683 39.670 39.000 -0.022 0.000 1.120 38 F HN 0.341 nan 8.300 nan 0.000 0.579 39 K N 4.896 124.944 120.400 -0.588 0.000 2.127 39 K HA 0.235 4.555 4.320 0.000 0.000 0.261 39 K C -0.428 175.860 176.600 -0.519 0.000 1.129 39 K CA -0.077 55.942 56.287 -0.446 0.000 0.993 39 K CB 0.376 32.724 32.500 -0.254 0.000 1.410 39 K HN 0.643 nan 8.250 nan 0.000 0.380 40 T N 2.145 116.545 114.554 -0.258 0.000 2.889 40 T HA 0.476 4.826 4.350 0.000 0.000 0.315 40 T C -1.555 173.030 174.700 -0.191 0.000 1.291 40 T CA -0.672 61.421 62.100 -0.012 0.000 1.028 40 T CB 0.948 69.911 68.868 0.159 0.000 1.235 40 T HN 0.289 nan 8.240 nan 0.000 0.491 41 L N 2.846 123.821 121.223 -0.413 0.000 2.346 41 L HA 0.596 4.936 4.340 0.000 0.000 0.276 41 L C -0.240 176.570 176.870 -0.101 0.000 1.006 41 L CA -0.974 53.626 54.840 -0.400 0.000 0.817 41 L CB 2.001 43.595 42.059 -0.775 0.000 1.272 41 L HN 0.602 nan 8.230 nan 0.000 0.421 42 E N 1.522 121.696 120.200 -0.043 0.000 2.366 42 E HA 0.126 4.477 4.350 0.000 0.000 0.266 42 E C -0.478 176.139 176.600 0.028 0.000 1.051 42 E CA -0.369 56.049 56.400 0.030 0.000 0.884 42 E CB 0.711 30.426 29.700 0.025 0.000 1.006 42 E HN 0.481 nan 8.360 nan 0.000 0.417 43 E N 1.009 121.258 120.200 0.081 0.000 2.418 43 E HA 0.259 4.609 4.350 0.000 0.000 0.261 43 E C 0.733 177.368 176.600 0.058 0.000 1.070 43 E CA 0.173 56.627 56.400 0.091 0.000 0.931 43 E CB 0.479 30.270 29.700 0.151 0.000 0.954 43 E HN 0.568 nan 8.360 nan 0.000 0.439 44 G N 1.602 110.433 108.800 0.052 0.000 2.253 44 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 44 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 44 G C 0.233 175.145 174.900 0.020 0.000 0.998 44 G CA 0.349 45.473 45.100 0.040 0.000 0.621 44 G HN 0.610 nan 8.290 nan 0.000 0.524 45 Q N 0.517 120.316 119.800 -0.002 0.000 2.421 45 Q HA 0.572 4.913 4.340 0.000 0.000 0.255 45 Q C 0.484 176.480 176.000 -0.006 0.000 1.013 45 Q CA 0.458 56.253 55.803 -0.013 0.000 0.895 45 Q CB 0.917 29.630 28.738 -0.043 0.000 1.271 45 Q HN 0.826 nan 8.270 nan 0.000 0.460 46 A N 2.488 125.310 122.820 0.004 0.000 2.444 46 A HA 0.458 4.778 4.320 0.000 0.000 0.332 46 A C -0.415 177.187 177.584 0.031 0.000 1.430 46 A CA -0.649 51.402 52.037 0.024 0.000 0.975 46 A CB -0.262 18.751 19.000 0.022 0.000 1.147 46 A HN 0.493 nan 8.150 nan 0.000 0.524 47 V N 1.263 121.213 119.914 0.060 0.000 2.716 47 V HA 0.859 4.979 4.120 0.000 0.000 0.304 47 V C 0.246 176.439 176.094 0.166 0.000 1.053 47 V CA -0.258 62.095 62.300 0.089 0.000 0.984 47 V CB 1.354 33.218 31.823 0.070 0.000 1.021 47 V HN 0.935 nan 8.190 nan 0.000 0.467 48 S N 3.348 119.122 115.700 0.123 0.000 2.509 48 S HA 0.920 5.390 4.470 0.000 0.000 0.297 48 S C -0.677 174.017 174.600 0.157 0.000 1.118 48 S CA -0.557 57.682 58.200 0.066 0.000 1.074 48 S CB 1.342 64.529 63.200 -0.021 0.000 1.038 48 S HN 1.375 nan 8.310 nan 0.000 0.498 49 F N -0.728 119.209 119.950 -0.023 0.000 3.049 49 F HA 0.836 5.363 4.527 0.000 0.000 0.329 49 F C -0.663 175.129 175.800 -0.014 0.000 1.208 49 F CA -1.234 56.752 58.000 -0.024 0.000 0.956 49 F CB 0.672 39.654 39.000 -0.030 0.000 1.469 49 F HN 0.567 nan 8.300 nan 0.000 0.516 50 E N 0.152 120.498 120.200 0.244 0.000 2.393 50 E HA 0.644 4.994 4.350 0.000 0.000 0.273 50 E C -1.725 175.039 176.600 0.273 0.000 0.918 50 E CA -0.892 55.578 56.400 0.116 0.000 0.773 50 E CB 3.390 33.131 29.700 0.068 0.000 1.275 50 E HN 0.535 nan 8.360 nan 0.000 0.451 51 I N 1.843 122.519 120.570 0.176 0.000 2.474 51 I HA 0.374 4.544 4.170 0.000 0.000 0.294 51 I C -0.909 175.262 176.117 0.091 0.000 1.005 51 I CA -0.905 60.501 61.300 0.175 0.000 1.113 51 I CB 1.861 39.967 38.000 0.176 0.000 1.289 51 I HN 0.157 nan 8.210 nan 0.000 0.436 52 V N 4.863 124.821 119.914 0.073 0.000 2.656 52 V HA 0.609 4.730 4.120 0.000 0.000 0.307 52 V C -0.635 175.474 176.094 0.024 0.000 1.051 52 V CA -0.611 61.712 62.300 0.039 0.000 0.893 52 V CB 1.666 33.506 31.823 0.028 0.000 0.999 52 V HN 0.881 nan 8.190 nan 0.000 0.426 53 E N 2.589 122.795 120.200 0.011 0.000 2.390 53 E HA 0.860 5.210 4.350 0.000 0.000 0.277 53 E C -0.362 176.232 176.600 -0.010 0.000 0.939 53 E CA -0.711 55.687 56.400 -0.003 0.000 0.769 53 E CB 2.481 32.183 29.700 0.003 0.000 1.251 53 E HN 0.789 nan 8.360 nan 0.000 0.450 54 G N 1.030 109.816 108.800 -0.022 0.000 2.976 54 G HA2 0.196 4.157 3.960 0.000 0.000 0.276 54 G HA3 0.196 4.157 3.960 0.000 0.000 0.276 54 G C 0.077 174.957 174.900 -0.033 0.000 1.207 54 G CA -0.117 44.968 45.100 -0.025 0.000 0.803 54 G HN 0.573 nan 8.290 nan 0.000 0.572 55 N N 0.055 118.734 118.700 -0.036 0.000 2.223 55 N HA -0.111 4.629 4.740 0.000 0.000 0.185 55 N C 1.563 177.038 175.510 -0.057 0.000 1.016 55 N CA 0.967 53.992 53.050 -0.040 0.000 0.863 55 N CB -0.270 38.194 38.487 -0.038 0.000 0.983 55 N HN 0.408 nan 8.380 nan 0.000 0.429 56 R N 0.281 120.736 120.500 -0.075 0.000 2.339 56 R HA 0.144 4.484 4.340 0.000 0.000 0.199 56 R C 0.454 176.686 176.300 -0.112 0.000 1.018 56 R CA 0.584 56.619 56.100 -0.108 0.000 1.036 56 R CB -0.467 29.744 30.300 -0.147 0.000 0.899 56 R HN 0.483 nan 8.270 nan 0.000 0.473 57 G N 1.290 110.044 108.800 -0.076 0.000 2.663 57 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 57 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 57 G C -2.855 172.018 174.900 -0.045 0.000 1.288 57 G CA -1.141 43.924 45.100 -0.058 0.000 0.836 57 G HN -0.045 nan 8.290 nan 0.000 0.584 58 P HA 0.278 nan 4.420 nan 0.000 0.268 58 P C -0.425 176.887 177.300 0.021 0.000 1.205 58 P CA 0.435 63.547 63.100 0.020 0.000 0.771 58 P CB 1.470 33.200 31.700 0.050 0.000 0.858 59 Q N 1.822 121.645 119.800 0.039 0.000 2.386 59 Q HA 0.564 4.904 4.340 0.000 0.000 0.274 59 Q C -1.651 174.390 176.000 0.068 0.000 1.011 59 Q CA -0.897 54.943 55.803 0.062 0.000 0.867 59 Q CB 2.180 30.933 28.738 0.024 0.000 1.409 59 Q HN 0.488 nan 8.270 nan 0.000 0.395 60 A N 1.638 124.478 122.820 0.033 0.000 2.407 60 A HA 0.781 5.101 4.320 0.000 0.000 0.248 60 A C -0.535 177.067 177.584 0.029 0.000 1.082 60 A CA 0.528 52.565 52.037 0.000 0.000 0.785 60 A CB 0.586 19.423 19.000 -0.272 0.000 1.020 60 A HN 0.853 nan 8.150 nan 0.000 0.489 61 A N 1.354 124.228 122.820 0.091 0.000 2.569 61 A HA 0.693 5.013 4.320 0.000 0.000 0.290 61 A C 0.368 178.008 177.584 0.092 0.000 1.136 61 A CA -0.380 51.694 52.037 0.061 0.000 0.710 61 A CB 0.598 19.630 19.000 0.055 0.000 1.303 61 A HN 1.153 nan 8.150 nan 0.000 0.413 62 N N -0.824 117.902 118.700 0.044 0.000 2.708 62 N HA -0.140 4.600 4.740 0.000 0.000 0.249 62 N C -0.214 175.329 175.510 0.055 0.000 1.097 62 N CA 0.921 53.994 53.050 0.039 0.000 0.710 62 N CB -0.833 37.678 38.487 0.041 0.000 1.032 62 N HN 0.565 nan 8.380 nan 0.000 0.551 63 V N 1.630 121.563 119.914 0.032 0.000 2.409 63 V HA 0.003 4.124 4.120 0.000 0.000 0.270 63 V C 0.954 177.042 176.094 -0.009 0.000 1.019 63 V CA 0.625 62.937 62.300 0.020 0.000 1.066 63 V CB 0.712 32.480 31.823 -0.092 0.000 1.021 63 V HN 0.101 nan 8.190 nan 0.000 0.476 64 T N 6.027 120.591 114.554 0.017 0.000 2.762 64 T HA 0.152 4.503 4.350 0.000 0.000 0.303 64 T C 1.183 175.874 174.700 -0.016 0.000 0.977 64 T CA -0.415 61.681 62.100 -0.006 0.000 0.961 64 T CB 1.011 69.881 68.868 0.004 0.000 0.944 64 T HN 0.763 nan 8.240 nan 0.000 0.481 65 K N 3.194 123.567 120.400 -0.044 0.000 2.044 65 K HA -0.101 4.219 4.320 0.000 0.000 0.210 65 K C 0.674 177.257 176.600 -0.027 0.000 1.049 65 K CA 2.075 58.330 56.287 -0.054 0.000 0.927 65 K CB 0.082 32.540 32.500 -0.070 0.000 0.713 65 K HN 0.806 nan 8.250 nan 0.000 0.443 66 E N -1.188 118.999 120.200 -0.020 0.000 2.399 66 E HA 0.430 4.781 4.350 0.000 0.000 0.196 66 E C -0.764 175.830 176.600 -0.010 0.000 1.214 66 E CA 0.260 56.654 56.400 -0.011 0.000 0.440 66 E CB -1.274 28.422 29.700 -0.007 0.000 0.833 66 E HN 0.635 nan 8.360 nan 0.000 0.432 67 A N 0.000 122.814 122.820 -0.010 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 67 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486