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 2i5m_1_X DATA FIRST_RESID 1 DATA SEQUENCE MLEGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQKVRFE DATA SEQUENCE IVEGNRGPQA ANVTKE 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 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 L N 2.511 123.519 121.223 -0.358 0.000 2.476 2 L HA 0.343 4.683 4.340 0.000 0.000 0.264 2 L C 0.772 177.510 176.870 -0.221 0.000 1.224 2 L CA 0.619 55.215 54.840 -0.406 0.000 0.821 2 L CB 0.258 41.797 42.059 -0.866 0.000 1.101 2 L HN 0.720 nan 8.230 nan 0.000 0.488 3 E N 0.411 120.593 120.200 -0.030 0.000 2.176 3 E HA 0.672 5.022 4.350 0.000 0.000 0.267 3 E C -0.683 176.084 176.600 0.277 0.000 0.893 3 E CA -0.726 55.752 56.400 0.130 0.000 0.761 3 E CB 1.690 31.427 29.700 0.061 0.000 1.133 3 E HN 0.638 nan 8.360 nan 0.000 0.409 4 G N 2.594 111.605 108.800 0.352 0.000 2.798 4 G HA2 0.450 4.410 3.960 0.000 0.000 0.286 4 G HA3 0.450 4.410 3.960 0.000 0.000 0.286 4 G C -1.247 173.693 174.900 0.066 0.000 1.389 4 G CA -0.836 44.396 45.100 0.220 0.000 0.894 4 G HN 0.402 nan 8.290 nan 0.000 0.488 5 K N -0.307 120.103 120.400 0.016 0.000 2.259 5 K HA 0.523 4.843 4.320 0.000 0.000 0.249 5 K C -0.727 175.839 176.600 -0.057 0.000 0.942 5 K CA -0.755 55.524 56.287 -0.012 0.000 0.816 5 K CB 2.749 35.258 32.500 0.015 0.000 1.155 5 K HN 0.206 nan 8.250 nan 0.000 0.428 6 V N 4.157 124.030 119.914 -0.068 0.000 2.415 6 V HA -0.017 4.103 4.120 0.000 0.000 0.267 6 V C 1.561 177.653 176.094 -0.003 0.000 1.042 6 V CA 0.333 62.583 62.300 -0.083 0.000 1.000 6 V CB 0.693 32.459 31.823 -0.096 0.000 1.015 6 V HN 0.793 nan 8.190 nan 0.000 0.478 7 K N 5.801 126.205 120.400 0.007 0.000 1.991 7 K HA -0.064 4.256 4.320 0.000 0.000 0.212 7 K C 0.522 177.275 176.600 0.256 0.000 1.049 7 K CA 1.562 57.921 56.287 0.120 0.000 0.932 7 K CB 0.217 32.811 32.500 0.158 0.000 0.717 7 K HN 0.811 nan 8.250 nan 0.000 0.441 8 W N -2.184 119.184 121.300 0.114 0.000 3.074 8 W HA 0.493 5.153 4.660 0.001 0.000 0.332 8 W C -1.994 174.617 176.519 0.154 0.000 1.253 8 W CA -1.166 56.240 57.345 0.103 0.000 1.180 8 W CB 0.377 29.877 29.460 0.068 0.000 1.445 8 W HN -0.083 nan 8.180 nan 0.000 0.573 9 F N 3.380 123.430 119.950 0.167 0.000 2.839 9 F HA 0.216 4.743 4.527 0.000 0.000 0.344 9 F C -0.493 175.348 175.800 0.068 0.000 1.242 9 F CA -0.606 57.360 58.000 -0.057 0.000 1.091 9 F CB 1.013 39.923 39.000 -0.149 0.000 1.374 9 F HN 0.379 nan 8.300 nan 0.000 0.553 10 N N 3.484 122.017 118.700 -0.279 0.000 2.400 10 N HA -0.038 4.702 4.740 0.000 0.000 0.278 10 N C 0.945 176.277 175.510 -0.298 0.000 1.247 10 N CA 0.723 53.620 53.050 -0.253 0.000 0.970 10 N CB 1.335 39.584 38.487 -0.397 0.000 1.312 10 N HN 0.682 nan 8.380 nan 0.000 0.488 11 S N 3.029 118.770 115.700 0.068 0.000 2.447 11 S HA -0.038 4.432 4.470 0.000 0.000 0.233 11 S C 1.245 175.960 174.600 0.191 0.000 1.006 11 S CA 1.031 59.389 58.200 0.264 0.000 0.957 11 S CB 0.127 63.504 63.200 0.294 0.000 0.773 11 S HN 0.665 nan 8.310 nan 0.000 0.507 12 E N -0.018 120.232 120.200 0.084 0.000 2.122 12 E HA -0.015 4.335 4.350 0.000 0.000 0.190 12 E C 2.106 178.753 176.600 0.078 0.000 0.977 12 E CA 0.661 57.113 56.400 0.086 0.000 0.820 12 E CB 0.108 29.840 29.700 0.053 0.000 0.770 12 E HN 0.273 nan 8.360 nan 0.000 0.462 13 K N -0.510 119.920 120.400 0.050 0.000 2.365 13 K HA 0.091 4.411 4.320 0.000 0.000 0.197 13 K C 1.120 177.855 176.600 0.226 0.000 1.042 13 K CA 0.550 56.936 56.287 0.164 0.000 0.987 13 K CB 0.246 32.898 32.500 0.252 0.000 0.779 13 K HN 0.450 nan 8.250 nan 0.000 0.484 14 G N 1.858 110.652 108.800 -0.010 0.000 2.256 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.272 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.272 14 G C -0.079 174.749 174.900 -0.120 0.000 1.076 14 G CA 0.605 45.720 45.100 0.025 0.000 0.882 14 G HN 0.606 nan 8.290 nan 0.000 0.497 15 F N -2.531 116.892 119.950 -0.878 0.000 2.686 15 F HA 0.891 5.417 4.527 -0.000 0.000 0.311 15 F C 0.345 175.429 175.800 -1.194 0.000 1.128 15 F CA -0.583 56.866 58.000 -0.919 0.000 0.946 15 F CB 0.951 39.727 39.000 -0.373 0.000 1.336 15 F HN 0.870 nan 8.300 nan 0.000 0.457 16 G N 0.286 108.492 108.800 -0.990 0.000 2.510 16 G HA2 0.561 4.521 3.960 0.000 0.000 0.277 16 G HA3 0.561 4.521 3.960 0.000 0.000 0.277 16 G C -2.444 171.699 174.900 -1.261 0.000 1.223 16 G CA -0.870 43.420 45.100 -1.351 0.000 0.887 16 G HN 0.637 nan 8.290 nan 0.000 0.485 17 F N -0.325 119.009 119.950 -1.027 0.000 2.588 17 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 17 F C -0.013 175.553 175.800 -0.389 0.000 1.069 17 F CA -0.662 57.014 58.000 -0.539 0.000 0.931 17 F CB 2.447 41.232 39.000 -0.358 0.000 1.260 17 F HN 0.206 nan 8.300 nan 0.000 0.465 18 I N 1.873 122.371 120.570 -0.120 0.000 2.378 18 I HA 0.270 4.440 4.170 0.000 0.000 0.291 18 I C -0.479 175.611 176.117 -0.045 0.000 0.992 18 I CA -0.596 60.582 61.300 -0.203 0.000 1.154 18 I CB 1.466 39.132 38.000 -0.557 0.000 1.315 18 I HN 0.538 nan 8.210 nan 0.000 0.448 19 E N 5.257 125.453 120.200 -0.006 0.000 2.354 19 E HA 0.383 4.733 4.350 0.000 0.000 0.269 19 E C -0.822 175.827 176.600 0.082 0.000 1.036 19 E CA -0.368 56.064 56.400 0.053 0.000 0.876 19 E CB 2.437 32.170 29.700 0.055 0.000 1.009 19 E HN 0.336 nan 8.360 nan 0.000 0.416 20 V N 2.402 122.388 119.914 0.120 0.000 2.610 20 V HA 0.145 4.265 4.120 0.000 0.000 0.298 20 V C -0.539 175.615 176.094 0.101 0.000 1.067 20 V CA -0.697 61.690 62.300 0.145 0.000 0.894 20 V CB 1.642 33.614 31.823 0.249 0.000 1.015 20 V HN 0.786 nan 8.190 nan 0.000 0.432 21 E N 4.457 124.703 120.200 0.077 0.000 2.481 21 E HA 0.330 4.680 4.350 0.000 0.000 0.263 21 E C 1.316 177.948 176.600 0.052 0.000 0.992 21 E CA 1.336 57.770 56.400 0.057 0.000 0.938 21 E CB 0.635 30.362 29.700 0.046 0.000 0.933 21 E HN 1.784 nan 8.360 nan 0.000 0.453 22 G N 2.576 111.403 108.800 0.044 0.000 2.196 22 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 22 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 22 G C 0.162 175.089 174.900 0.044 0.000 0.975 22 G CA 0.881 46.004 45.100 0.039 0.000 0.648 22 G HN 0.504 nan 8.290 nan 0.000 0.538 23 Q N -0.243 119.592 119.800 0.058 0.000 2.528 23 Q HA 0.565 4.905 4.340 0.000 0.000 0.289 23 Q C -0.674 175.374 176.000 0.079 0.000 1.091 23 Q CA -0.763 55.082 55.803 0.069 0.000 0.797 23 Q CB 1.160 29.949 28.738 0.085 0.000 1.466 23 Q HN 0.176 nan 8.270 nan 0.000 0.436 24 D N 0.731 121.183 120.400 0.086 0.000 2.362 24 D HA 0.083 4.723 4.640 0.000 0.000 0.242 24 D C -0.676 175.702 176.300 0.130 0.000 1.132 24 D CA 0.096 54.152 54.000 0.093 0.000 0.907 24 D CB 0.639 41.496 40.800 0.095 0.000 1.195 24 D HN 0.342 nan 8.370 nan 0.000 0.429 25 D N -0.045 120.430 120.400 0.125 0.000 2.400 25 D HA 0.117 4.757 4.640 0.000 0.000 0.238 25 D C -0.309 176.179 176.300 0.314 0.000 1.157 25 D CA 0.170 54.282 54.000 0.186 0.000 0.889 25 D CB 0.786 41.653 40.800 0.111 0.000 1.199 25 D HN -0.112 nan 8.370 nan 0.000 0.436 26 V N 2.854 122.963 119.914 0.324 0.000 2.444 26 V HA 0.194 4.314 4.120 0.000 0.000 0.294 26 V C -0.213 175.934 176.094 0.088 0.000 1.022 26 V CA -1.003 61.443 62.300 0.243 0.000 0.850 26 V CB 1.203 33.121 31.823 0.158 0.000 0.992 26 V HN 0.390 nan 8.190 nan 0.000 0.426 27 F N 5.635 125.468 119.950 -0.196 0.000 2.529 27 F HA 0.461 4.988 4.527 -0.000 0.000 0.365 27 F C 0.041 175.610 175.800 -0.386 0.000 1.102 27 F CA 0.364 57.936 58.000 -0.714 0.000 1.271 27 F CB 0.999 39.689 39.000 -0.518 0.000 1.120 27 F HN 0.340 nan 8.300 nan 0.000 0.579 28 V N 7.417 126.641 119.914 -1.149 0.000 2.577 28 V HA 0.313 4.433 4.120 0.000 0.000 0.303 28 V C -1.131 174.494 176.094 -0.782 0.000 1.042 28 V CA -0.462 61.427 62.300 -0.685 0.000 0.872 28 V CB 1.165 32.749 31.823 -0.398 0.000 0.998 28 V HN 0.909 nan 8.190 nan 0.000 0.423 29 H N 5.530 124.287 119.070 -0.522 0.000 2.502 29 H HA 0.284 4.839 4.556 -0.000 0.000 0.338 29 H C 0.850 176.112 175.328 -0.111 0.000 1.155 29 H CA 0.120 55.984 56.048 -0.307 0.000 1.237 29 H CB 1.810 31.456 29.762 -0.194 0.000 1.534 29 H HN 0.783 nan 8.280 nan 0.000 0.523 30 F N 1.736 121.346 119.950 -0.567 0.000 2.202 30 F HA -0.194 4.333 4.527 0.000 0.000 0.301 30 F C 2.260 177.923 175.800 -0.228 0.000 1.082 30 F CA 0.979 58.802 58.000 -0.295 0.000 1.313 30 F CB -1.030 37.793 39.000 -0.295 0.000 1.024 30 F HN 0.364 nan 8.300 nan 0.000 0.495 31 S N 0.690 116.102 115.700 -0.480 0.000 2.469 31 S HA 0.002 4.472 4.470 0.000 0.000 0.238 31 S C 2.006 176.594 174.600 -0.020 0.000 0.998 31 S CA 0.539 58.667 58.200 -0.120 0.000 0.957 31 S CB -1.002 62.144 63.200 -0.090 0.000 0.764 31 S HN 0.578 nan 8.310 nan 0.000 0.514 32 A N 1.070 123.872 122.820 -0.030 0.000 2.119 32 A HA 0.385 4.705 4.320 0.000 0.000 0.216 32 A C 0.927 178.495 177.584 -0.027 0.000 1.152 32 A CA -0.010 52.018 52.037 -0.015 0.000 0.708 32 A CB -0.523 18.467 19.000 -0.017 0.000 0.805 32 A HN 0.603 nan 8.150 nan 0.000 0.460 33 I N 1.645 122.187 120.570 -0.047 0.000 2.471 33 I HA 0.064 4.234 4.170 0.000 0.000 0.286 33 I C 0.001 176.092 176.117 -0.044 0.000 1.079 33 I CA -0.358 60.898 61.300 -0.073 0.000 1.398 33 I CB 0.683 38.604 38.000 -0.132 0.000 1.403 33 I HN 0.288 nan 8.210 nan 0.000 0.530 34 Q N 4.417 124.194 119.800 -0.039 0.000 2.212 34 Q HA 0.729 5.069 4.340 0.000 0.000 0.238 34 Q C 0.449 176.430 176.000 -0.031 0.000 0.955 34 Q CA -0.297 55.492 55.803 -0.024 0.000 0.906 34 Q CB 1.647 30.377 28.738 -0.013 0.000 1.215 34 Q HN 0.928 nan 8.270 nan 0.000 0.478 35 G N 0.401 109.189 108.800 -0.019 0.000 2.483 35 G HA2 -0.121 3.839 3.960 0.000 0.000 0.521 35 G HA3 -0.121 3.839 3.960 0.000 0.000 0.521 35 G C -0.890 174.004 174.900 -0.012 0.000 1.278 35 G CA -0.213 44.877 45.100 -0.017 0.000 0.965 35 G HN 0.731 nan 8.290 nan 0.000 0.504 36 E N -0.084 120.112 120.200 -0.006 0.000 2.254 36 E HA 0.671 5.021 4.350 0.000 0.000 0.258 36 E C 0.820 177.425 176.600 0.008 0.000 1.033 36 E CA -0.089 56.313 56.400 0.003 0.000 0.893 36 E CB 1.528 31.232 29.700 0.007 0.000 1.204 36 E HN 2.648 nan 8.360 nan 0.000 0.425 37 G N 0.254 109.070 108.800 0.026 0.000 2.698 37 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 37 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 37 G C -0.713 174.235 174.900 0.080 0.000 1.352 37 G CA -0.223 44.913 45.100 0.059 0.000 0.879 37 G HN 0.571 nan 8.290 nan 0.000 0.567 38 F N 2.071 122.000 119.950 -0.035 0.000 2.571 38 F HA 0.375 4.902 4.527 0.000 0.000 0.384 38 F C 1.405 177.174 175.800 -0.052 0.000 1.058 38 F CA 0.282 58.254 58.000 -0.047 0.000 1.200 38 F CB 0.329 39.300 39.000 -0.048 0.000 1.077 38 F HN 0.337 nan 8.300 nan 0.000 0.558 39 K N 5.261 125.258 120.400 -0.671 0.000 2.262 39 K HA 0.240 4.560 4.320 0.000 0.000 0.288 39 K C -0.034 176.200 176.600 -0.609 0.000 1.090 39 K CA -0.086 55.914 56.287 -0.478 0.000 0.918 39 K CB 0.651 32.981 32.500 -0.283 0.000 1.139 39 K HN 0.679 nan 8.250 nan 0.000 0.462 40 T N 2.300 116.627 114.554 -0.379 0.000 2.792 40 T HA 0.604 4.954 4.350 0.000 0.000 0.303 40 T C -1.673 172.719 174.700 -0.513 0.000 1.310 40 T CA -0.689 61.204 62.100 -0.344 0.000 1.007 40 T CB 0.934 69.821 68.868 0.031 0.000 1.335 40 T HN 0.344 nan 8.240 nan 0.000 0.504 41 L N 1.824 122.525 121.223 -0.870 0.000 2.393 41 L HA 0.670 5.010 4.340 0.000 0.000 0.260 41 L C -0.490 176.189 176.870 -0.319 0.000 1.002 41 L CA -1.034 53.390 54.840 -0.693 0.000 0.818 41 L CB 2.364 43.794 42.059 -1.047 0.000 1.369 41 L HN 0.794 nan 8.230 nan 0.000 0.412 42 E N 0.094 120.201 120.200 -0.154 0.000 2.263 42 E HA 0.395 4.745 4.350 0.000 0.000 0.264 42 E C -0.991 175.612 176.600 0.004 0.000 0.923 42 E CA -0.922 55.468 56.400 -0.016 0.000 0.802 42 E CB 2.050 31.751 29.700 0.000 0.000 1.228 42 E HN 0.440 nan 8.360 nan 0.000 0.417 43 E N -0.003 120.237 120.200 0.065 0.000 2.414 43 E HA 0.140 4.490 4.350 0.000 0.000 0.263 43 E C 0.574 177.198 176.600 0.040 0.000 1.000 43 E CA 1.296 57.743 56.400 0.079 0.000 0.914 43 E CB 0.267 30.034 29.700 0.111 0.000 0.948 43 E HN 0.852 nan 8.360 nan 0.000 0.444 44 G N 3.357 112.178 108.800 0.034 0.000 2.184 44 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 44 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 44 G C 0.248 175.148 174.900 0.000 0.000 0.975 44 G CA 0.636 45.749 45.100 0.020 0.000 0.642 44 G HN 0.583 nan 8.290 nan 0.000 0.536 45 Q N 1.075 120.863 119.800 -0.020 0.000 2.296 45 Q HA 0.455 4.795 4.340 0.000 0.000 0.262 45 Q C 0.497 176.474 176.000 -0.039 0.000 0.981 45 Q CA -0.334 55.447 55.803 -0.037 0.000 0.905 45 Q CB 0.372 29.068 28.738 -0.071 0.000 1.186 45 Q HN 0.369 nan 8.270 nan 0.000 0.399 46 K N 2.719 123.107 120.400 -0.020 0.000 2.401 46 K HA 0.211 4.531 4.320 0.000 0.000 0.278 46 K C -0.359 176.235 176.600 -0.011 0.000 1.018 46 K CA -0.163 56.121 56.287 -0.005 0.000 0.981 46 K CB 0.752 33.258 32.500 0.010 0.000 0.933 46 K HN 0.547 nan 8.250 nan 0.000 0.477 47 V N -0.178 119.745 119.914 0.014 0.000 3.102 47 V HA 0.647 4.767 4.120 0.000 0.000 0.312 47 V C -0.994 175.197 176.094 0.162 0.000 1.135 47 V CA -1.290 61.033 62.300 0.039 0.000 1.022 47 V CB 2.080 33.874 31.823 -0.048 0.000 1.056 47 V HN 0.599 nan 8.190 nan 0.000 0.436 48 R N 1.945 122.544 120.500 0.165 0.000 2.393 48 R HA 0.870 5.210 4.340 0.000 0.000 0.315 48 R C -1.098 175.357 176.300 0.259 0.000 0.952 48 R CA -0.569 55.633 56.100 0.170 0.000 0.842 48 R CB 1.316 31.654 30.300 0.064 0.000 1.163 48 R HN 0.941 nan 8.270 nan 0.000 0.450 49 F N -1.075 118.861 119.950 -0.024 0.000 2.741 49 F HA 0.636 5.163 4.527 0.001 0.000 0.313 49 F C -1.080 174.712 175.800 -0.014 0.000 1.153 49 F CA -1.172 56.813 58.000 -0.024 0.000 0.931 49 F CB 1.345 40.326 39.000 -0.032 0.000 1.335 49 F HN 0.337 nan 8.300 nan 0.000 0.460 50 E N 1.212 121.377 120.200 -0.058 0.000 2.227 50 E HA 0.603 4.953 4.350 0.000 0.000 0.268 50 E C -1.205 175.421 176.600 0.044 0.000 0.907 50 E CA -0.992 55.326 56.400 -0.137 0.000 0.786 50 E CB 2.882 32.556 29.700 -0.043 0.000 1.191 50 E HN 0.563 nan 8.360 nan 0.000 0.411 51 I N 2.583 123.147 120.570 -0.010 0.000 2.304 51 I HA 0.190 4.360 4.170 0.000 0.000 0.291 51 I C -0.655 175.493 176.117 0.053 0.000 1.018 51 I CA -0.639 60.721 61.300 0.100 0.000 1.260 51 I CB 0.914 38.973 38.000 0.097 0.000 1.390 51 I HN 0.109 nan 8.210 nan 0.000 0.475 52 V N 6.110 126.064 119.914 0.066 0.000 2.483 52 V HA 0.384 4.504 4.120 0.000 0.000 0.295 52 V C -0.117 176.000 176.094 0.039 0.000 1.035 52 V CA -0.601 61.723 62.300 0.039 0.000 0.896 52 V CB 1.749 33.591 31.823 0.032 0.000 0.986 52 V HN 0.733 nan 8.190 nan 0.000 0.447 53 E N 2.705 122.919 120.200 0.024 0.000 2.244 53 E HA 0.645 4.996 4.350 0.000 0.000 0.260 53 E C -0.088 176.516 176.600 0.006 0.000 0.884 53 E CA -0.306 56.105 56.400 0.018 0.000 0.777 53 E CB 1.713 31.426 29.700 0.021 0.000 1.197 53 E HN 0.811 nan 8.360 nan 0.000 0.416 54 G N 2.380 111.179 108.800 -0.002 0.000 3.008 54 G HA2 0.077 4.037 3.960 0.000 0.000 0.181 54 G HA3 0.077 4.037 3.960 0.000 0.000 0.181 54 G C 0.553 175.445 174.900 -0.014 0.000 1.309 54 G CA -0.230 44.864 45.100 -0.009 0.000 1.009 54 G HN 0.642 nan 8.290 nan 0.000 0.584 55 N N -0.602 118.086 118.700 -0.019 0.000 2.520 55 N HA -0.069 4.671 4.740 0.000 0.000 0.185 55 N C 1.577 177.068 175.510 -0.032 0.000 1.068 55 N CA 0.649 53.686 53.050 -0.023 0.000 0.911 55 N CB -0.076 38.398 38.487 -0.023 0.000 0.961 55 N HN 0.427 nan 8.380 nan 0.000 0.446 56 R N -0.500 119.976 120.500 -0.041 0.000 2.297 56 R HA 0.242 4.583 4.340 0.000 0.000 0.197 56 R C 0.508 176.774 176.300 -0.055 0.000 0.943 56 R CA 0.496 56.560 56.100 -0.060 0.000 1.038 56 R CB -0.016 30.234 30.300 -0.083 0.000 0.957 56 R HN 0.380 nan 8.270 nan 0.000 0.484 57 G N 1.461 110.244 108.800 -0.029 0.000 2.655 57 G HA2 -0.164 3.796 3.960 0.000 0.000 0.680 57 G HA3 -0.164 3.796 3.960 0.000 0.000 0.680 57 G C -2.867 172.037 174.900 0.008 0.000 1.302 57 G CA -1.160 43.933 45.100 -0.010 0.000 0.872 57 G HN -0.035 nan 8.290 nan 0.000 0.540 58 P HA 0.426 nan 4.420 nan 0.000 0.279 58 P C -0.288 177.071 177.300 0.100 0.000 1.239 58 P CA 0.058 63.200 63.100 0.070 0.000 0.789 58 P CB 1.323 33.077 31.700 0.090 0.000 0.933 59 Q N 0.972 120.843 119.800 0.118 0.000 2.648 59 Q HA 0.760 5.100 4.340 0.000 0.000 0.300 59 Q C -1.540 174.550 176.000 0.150 0.000 0.954 59 Q CA -1.324 54.577 55.803 0.163 0.000 0.757 59 Q CB 1.021 29.880 28.738 0.202 0.000 1.482 59 Q HN 0.369 nan 8.270 nan 0.000 0.437 60 A N 0.352 123.241 122.820 0.116 0.000 2.340 60 A HA 0.824 5.144 4.320 0.000 0.000 0.268 60 A C -0.530 177.121 177.584 0.112 0.000 1.100 60 A CA 0.260 52.389 52.037 0.153 0.000 0.803 60 A CB 0.612 19.597 19.000 -0.025 0.000 1.043 60 A HN 0.918 nan 8.150 nan 0.000 0.488 61 A N 1.591 124.501 122.820 0.149 0.000 2.515 61 A HA 0.677 4.997 4.320 0.000 0.000 0.296 61 A C -0.084 177.558 177.584 0.097 0.000 1.094 61 A CA -0.752 51.337 52.037 0.087 0.000 0.718 61 A CB 0.571 19.607 19.000 0.059 0.000 1.307 61 A HN 1.194 nan 8.150 nan 0.000 0.408 62 N N -0.603 118.130 118.700 0.054 0.000 2.688 62 N HA -0.129 4.612 4.740 0.000 0.000 0.258 62 N C -0.474 175.077 175.510 0.068 0.000 1.016 62 N CA 1.012 54.089 53.050 0.044 0.000 0.747 62 N CB -1.194 37.310 38.487 0.029 0.000 0.895 62 N HN 0.590 nan 8.380 nan 0.000 0.543 63 V N 0.836 120.780 119.914 0.049 0.000 2.408 63 V HA 0.359 4.479 4.120 0.000 0.000 0.267 63 V C 1.009 177.099 176.094 -0.007 0.000 1.047 63 V CA -0.159 62.163 62.300 0.036 0.000 0.937 63 V CB 1.342 33.134 31.823 -0.051 0.000 0.999 63 V HN 0.472 nan 8.190 nan 0.000 0.472 64 T N 1.509 116.069 114.554 0.010 0.000 2.863 64 T HA 0.580 4.930 4.350 0.000 0.000 0.285 64 T C 0.354 175.043 174.700 -0.019 0.000 1.009 64 T CA -0.942 61.151 62.100 -0.013 0.000 0.989 64 T CB 2.471 71.338 68.868 -0.000 0.000 1.004 64 T HN 0.482 nan 8.240 nan 0.000 0.455 65 K N 1.296 121.672 120.400 -0.040 0.000 2.063 65 K HA 0.331 4.651 4.320 0.000 0.000 0.204 65 K C 0.336 176.925 176.600 -0.019 0.000 1.039 65 K CA 0.540 56.803 56.287 -0.039 0.000 0.957 65 K CB 0.126 32.591 32.500 -0.058 0.000 0.764 65 K HN 0.663 nan 8.250 nan 0.000 0.447 66 E N 0.000 120.188 120.200 -0.019 0.000 2.725 66 E HA 0.000 4.350 4.350 0.000 0.000 0.291 66 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 66 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440