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 1i5f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQEGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVVKL 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 0.000 176.179 176.300 -0.201 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 Q N 0.917 120.523 119.800 -0.324 0.000 2.391 2 Q HA 0.632 4.972 4.340 -0.000 0.000 0.279 2 Q C -1.865 173.911 176.000 -0.374 0.000 1.028 2 Q CA -0.618 54.933 55.803 -0.420 0.000 0.836 2 Q CB 2.700 31.027 28.738 -0.684 0.000 1.414 2 Q HN 0.530 nan 8.270 nan 0.000 0.397 3 E N 1.307 121.419 120.200 -0.147 0.000 2.227 3 E HA 0.878 5.228 4.350 -0.000 0.000 0.268 3 E C -0.667 176.065 176.600 0.219 0.000 0.907 3 E CA -1.101 55.333 56.400 0.055 0.000 0.786 3 E CB 2.174 31.894 29.700 0.034 0.000 1.191 3 E HN 0.769 nan 8.360 nan 0.000 0.411 4 G N 0.962 109.944 108.800 0.303 0.000 2.619 4 G HA2 0.430 4.390 3.960 -0.000 0.000 0.305 4 G HA3 0.430 4.390 3.960 -0.000 0.000 0.305 4 G C -1.734 173.240 174.900 0.124 0.000 1.330 4 G CA -0.932 44.316 45.100 0.248 0.000 0.789 4 G HN 0.473 nan 8.290 nan 0.000 0.487 5 K N 0.069 120.514 120.400 0.074 0.000 2.443 5 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 5 K C -0.504 176.103 176.600 0.011 0.000 0.933 5 K CA -0.616 55.694 56.287 0.039 0.000 0.792 5 K CB 2.339 34.868 32.500 0.049 0.000 1.185 5 K HN 0.316 nan 8.250 nan 0.000 0.425 6 V N 5.365 125.270 119.914 -0.015 0.000 2.540 6 V HA -0.066 4.054 4.120 -0.000 0.000 0.297 6 V C 1.518 177.638 176.094 0.044 0.000 1.024 6 V CA 0.543 62.828 62.300 -0.026 0.000 1.105 6 V CB 0.916 32.711 31.823 -0.047 0.000 0.938 6 V HN 0.873 nan 8.190 nan 0.000 0.482 7 K N 5.486 125.924 120.400 0.064 0.000 2.044 7 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 7 K C 0.333 177.123 176.600 0.318 0.000 1.049 7 K CA 0.950 57.342 56.287 0.176 0.000 0.945 7 K CB 0.361 32.998 32.500 0.227 0.000 0.724 7 K HN 0.833 nan 8.250 nan 0.000 0.440 8 W N -1.706 119.684 121.300 0.151 0.000 3.153 8 W HA 0.458 5.118 4.660 -0.000 0.000 0.316 8 W C -2.215 174.439 176.519 0.225 0.000 1.255 8 W CA -1.238 56.198 57.345 0.151 0.000 1.192 8 W CB 0.225 29.757 29.460 0.121 0.000 1.400 8 W HN -0.122 nan 8.180 nan 0.000 0.568 9 F N 3.221 123.293 119.950 0.204 0.000 2.605 9 F HA 0.315 4.842 4.527 -0.000 0.000 0.320 9 F C -1.205 174.690 175.800 0.158 0.000 1.159 9 F CA -0.585 57.404 58.000 -0.019 0.000 0.999 9 F CB 1.549 40.476 39.000 -0.121 0.000 1.258 9 F HN 0.373 nan 8.300 nan 0.000 0.464 10 N N 4.351 122.883 118.700 -0.280 0.000 2.457 10 N HA 0.129 4.869 4.740 -0.000 0.000 0.250 10 N C 0.095 175.404 175.510 -0.335 0.000 0.982 10 N CA -0.262 52.691 53.050 -0.162 0.000 0.941 10 N CB 0.781 39.199 38.487 -0.115 0.000 1.120 10 N HN 0.793 nan 8.380 nan 0.000 0.505 11 N N 2.834 121.512 118.700 -0.038 0.000 2.515 11 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 11 N C 0.952 176.401 175.510 -0.102 0.000 1.109 11 N CA 0.607 53.676 53.050 0.033 0.000 0.903 11 N CB 0.121 38.664 38.487 0.093 0.000 0.969 11 N HN 0.693 nan 8.380 nan 0.000 0.450 12 E N 0.692 120.806 120.200 -0.143 0.000 2.102 12 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 12 E C 1.213 177.698 176.600 -0.192 0.000 0.971 12 E CA 0.503 56.816 56.400 -0.146 0.000 0.821 12 E CB 0.166 29.802 29.700 -0.106 0.000 0.777 12 E HN 0.309 nan 8.360 nan 0.000 0.460 13 K N -0.677 119.551 120.400 -0.287 0.000 2.167 13 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 13 K C 1.036 177.429 176.600 -0.345 0.000 1.052 13 K CA 0.683 56.753 56.287 -0.362 0.000 0.956 13 K CB 0.311 32.381 32.500 -0.717 0.000 0.735 13 K HN 0.266 nan 8.250 nan 0.000 0.451 14 G N 1.213 109.736 108.800 -0.461 0.000 2.142 14 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 14 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 14 G C -0.413 174.298 174.900 -0.316 0.000 1.015 14 G CA 0.485 45.412 45.100 -0.288 0.000 0.716 14 G HN 0.378 nan 8.290 nan 0.000 0.508 15 Y N -3.204 116.589 120.300 -0.846 0.000 2.689 15 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 15 Y C 0.424 175.574 175.900 -1.250 0.000 1.208 15 Y CA -1.027 56.555 58.100 -0.863 0.000 1.055 15 Y CB 0.689 38.971 38.460 -0.297 0.000 1.304 15 Y HN 1.109 nan 8.280 nan 0.000 0.455 16 G N 0.091 108.375 108.800 -0.860 0.000 2.578 16 G HA2 0.576 4.536 3.960 -0.000 0.000 0.302 16 G HA3 0.576 4.536 3.960 -0.000 0.000 0.302 16 G C -2.478 171.746 174.900 -1.127 0.000 1.243 16 G CA -0.993 43.312 45.100 -1.325 0.000 0.843 16 G HN 0.536 nan 8.290 nan 0.000 0.486 17 F N -0.286 119.069 119.950 -0.992 0.000 2.576 17 F HA 0.688 5.215 4.527 -0.000 0.000 0.313 17 F C 0.043 175.646 175.800 -0.327 0.000 1.078 17 F CA -0.643 57.080 58.000 -0.463 0.000 0.921 17 F CB 2.405 41.275 39.000 -0.217 0.000 1.232 17 F HN 0.219 nan 8.300 nan 0.000 0.459 18 I N 2.210 122.730 120.570 -0.083 0.000 2.336 18 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 18 I C -0.467 175.663 176.117 0.021 0.000 0.991 18 I CA -0.671 60.554 61.300 -0.124 0.000 1.227 18 I CB 1.432 39.180 38.000 -0.420 0.000 1.366 18 I HN 0.588 nan 8.210 nan 0.000 0.466 19 E N 6.054 126.286 120.200 0.054 0.000 2.249 19 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 19 E C -1.220 175.447 176.600 0.113 0.000 1.016 19 E CA -0.767 55.690 56.400 0.094 0.000 0.830 19 E CB 1.999 31.753 29.700 0.090 0.000 1.081 19 E HN 0.240 nan 8.360 nan 0.000 0.395 20 V N 2.596 122.588 119.914 0.131 0.000 2.407 20 V HA 0.126 4.246 4.120 -0.000 0.000 0.291 20 V C -0.076 176.079 176.094 0.101 0.000 1.018 20 V CA -0.885 61.504 62.300 0.149 0.000 0.842 20 V CB 1.226 33.165 31.823 0.193 0.000 0.996 20 V HN 0.801 nan 8.190 nan 0.000 0.426 21 E N 3.572 123.821 120.200 0.083 0.000 2.414 21 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 21 E C 1.234 177.867 176.600 0.054 0.000 1.000 21 E CA 1.258 57.694 56.400 0.061 0.000 0.914 21 E CB 0.638 30.367 29.700 0.049 0.000 0.948 21 E HN 1.068 nan 8.360 nan 0.000 0.444 22 G N 2.669 111.497 108.800 0.047 0.000 2.203 22 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.263 22 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.263 22 G C 0.300 175.227 174.900 0.046 0.000 1.012 22 G CA 0.264 45.388 45.100 0.040 0.000 0.749 22 G HN 0.906 nan 8.290 nan 0.000 0.512 23 G N -1.606 107.229 108.800 0.059 0.000 2.708 23 G HA2 0.705 4.665 3.960 -0.000 0.000 0.289 23 G HA3 0.705 4.665 3.960 -0.000 0.000 0.289 23 G C -0.267 174.681 174.900 0.079 0.000 1.416 23 G CA 0.337 45.478 45.100 0.068 0.000 0.829 23 G HN 0.824 nan 8.290 nan 0.000 0.480 24 S N 0.662 116.414 115.700 0.086 0.000 2.564 24 S HA 0.268 4.738 4.470 -0.000 0.000 0.278 24 S C -0.164 174.515 174.600 0.132 0.000 1.333 24 S CA -0.443 57.813 58.200 0.094 0.000 1.048 24 S CB 0.720 63.978 63.200 0.096 0.000 0.900 24 S HN 0.496 nan 8.310 nan 0.000 0.505 25 D N 1.461 121.938 120.400 0.128 0.000 2.423 25 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 25 D C -0.325 176.170 176.300 0.327 0.000 1.142 25 D CA 0.148 54.266 54.000 0.197 0.000 0.884 25 D CB 0.473 41.359 40.800 0.142 0.000 1.199 25 D HN 0.121 nan 8.370 nan 0.000 0.438 26 V N 3.223 123.315 119.914 0.296 0.000 2.384 26 V HA 0.140 4.260 4.120 -0.000 0.000 0.287 26 V C 0.057 176.174 176.094 0.039 0.000 1.020 26 V CA -0.994 61.428 62.300 0.203 0.000 0.850 26 V CB 1.048 32.924 31.823 0.089 0.000 0.987 26 V HN 0.372 nan 8.190 nan 0.000 0.436 27 F N 5.810 125.610 119.950 -0.250 0.000 2.608 27 F HA 0.344 4.871 4.527 -0.000 0.000 0.380 27 F C 0.089 175.626 175.800 -0.438 0.000 1.083 27 F CA 0.553 58.085 58.000 -0.780 0.000 1.266 27 F CB 0.785 39.434 39.000 -0.585 0.000 1.076 27 F HN 0.325 nan 8.300 nan 0.000 0.574 28 V N 7.439 126.630 119.914 -1.205 0.000 2.531 28 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 28 V C -1.090 174.506 176.094 -0.830 0.000 1.034 28 V CA -0.512 61.330 62.300 -0.763 0.000 0.865 28 V CB 1.287 32.852 31.823 -0.431 0.000 0.995 28 V HN 0.889 nan 8.190 nan 0.000 0.424 29 H N 5.380 124.117 119.070 -0.555 0.000 2.502 29 H HA 0.283 4.839 4.556 -0.000 0.000 0.338 29 H C 0.809 176.133 175.328 -0.006 0.000 1.155 29 H CA 0.133 56.048 56.048 -0.222 0.000 1.237 29 H CB 1.827 31.532 29.762 -0.095 0.000 1.534 29 H HN 0.806 nan 8.280 nan 0.000 0.523 30 F N 1.566 121.291 119.950 -0.374 0.000 2.250 30 F HA -0.167 4.360 4.527 0.000 0.000 0.301 30 F C 2.097 177.856 175.800 -0.069 0.000 1.077 30 F CA 1.236 59.169 58.000 -0.113 0.000 1.348 30 F CB -1.040 37.920 39.000 -0.066 0.000 1.040 30 F HN 0.448 nan 8.300 nan 0.000 0.509 31 T N -1.844 112.231 114.554 -0.799 0.000 2.977 31 T HA 0.090 4.440 4.350 -0.000 0.000 0.271 31 T C 1.858 176.472 174.700 -0.143 0.000 1.105 31 T CA 0.754 62.581 62.100 -0.455 0.000 1.116 31 T CB -0.740 67.922 68.868 -0.344 0.000 0.878 31 T HN 0.443 nan 8.240 nan 0.000 0.509 32 A N 0.786 123.554 122.820 -0.087 0.000 2.178 32 A HA 0.436 4.756 4.320 -0.000 0.000 0.211 32 A C 1.024 178.585 177.584 -0.038 0.000 1.157 32 A CA -0.238 51.774 52.037 -0.043 0.000 0.780 32 A CB -0.414 18.566 19.000 -0.033 0.000 0.828 32 A HN 0.620 nan 8.150 nan 0.000 0.476 33 I N 1.587 122.130 120.570 -0.045 0.000 2.496 33 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 33 I C -0.008 176.095 176.117 -0.024 0.000 1.080 33 I CA -0.371 60.901 61.300 -0.047 0.000 1.404 33 I CB 0.773 38.733 38.000 -0.066 0.000 1.403 33 I HN 0.283 nan 8.210 nan 0.000 0.539 34 Q N 4.241 124.027 119.800 -0.024 0.000 2.260 34 Q HA 0.671 5.011 4.340 -0.000 0.000 0.238 34 Q C 0.302 176.289 176.000 -0.023 0.000 0.948 34 Q CA -0.281 55.512 55.803 -0.017 0.000 0.895 34 Q CB 1.711 30.442 28.738 -0.011 0.000 1.218 34 Q HN 0.926 nan 8.270 nan 0.000 0.470 35 G N 0.783 109.570 108.800 -0.022 0.000 2.555 35 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.686 35 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.686 35 G C 0.145 175.019 174.900 -0.043 0.000 1.275 35 G CA -0.021 45.060 45.100 -0.031 0.000 0.871 35 G HN 0.691 nan 8.290 nan 0.000 0.603 36 E N 0.167 120.333 120.200 -0.058 0.000 2.489 36 E HA 0.236 4.586 4.350 -0.000 0.000 0.193 36 E C 1.189 177.704 176.600 -0.142 0.000 1.057 36 E CA 0.611 56.959 56.400 -0.087 0.000 0.866 36 E CB 0.025 29.676 29.700 -0.083 0.000 0.916 36 E HN 1.133 nan 8.360 nan 0.000 0.500 37 G N 1.084 109.815 108.800 -0.116 0.000 2.667 37 G HA2 0.195 4.154 3.960 -0.000 0.000 0.250 37 G HA3 0.195 4.154 3.960 -0.000 0.000 0.250 37 G C -0.443 174.362 174.900 -0.159 0.000 1.212 37 G CA -0.661 44.351 45.100 -0.148 0.000 0.874 37 G HN 0.110 nan 8.290 nan 0.000 0.561 38 F N -0.263 119.671 119.950 -0.026 0.000 2.635 38 F HA 0.055 4.582 4.527 -0.000 0.000 0.379 38 F C 1.460 177.237 175.800 -0.037 0.000 1.094 38 F CA 0.486 58.469 58.000 -0.028 0.000 1.300 38 F CB 0.571 39.549 39.000 -0.036 0.000 1.035 38 F HN 0.054 nan 8.300 nan 0.000 0.581 39 K N 2.548 123.056 120.400 0.180 0.000 2.480 39 K HA 0.159 4.479 4.320 -0.000 0.000 0.241 39 K C 0.080 176.719 176.600 0.065 0.000 1.261 39 K CA 0.026 56.387 56.287 0.123 0.000 1.193 39 K CB 0.047 32.700 32.500 0.254 0.000 1.598 39 K HN 0.626 nan 8.250 nan 0.000 0.278 40 T N 0.450 114.961 114.554 -0.071 0.000 2.883 40 T HA 0.739 5.089 4.350 -0.000 0.000 0.296 40 T C -1.177 173.206 174.700 -0.529 0.000 1.117 40 T CA -0.623 61.310 62.100 -0.278 0.000 1.006 40 T CB 1.110 69.949 68.868 -0.049 0.000 1.191 40 T HN 0.246 nan 8.240 nan 0.000 0.508 41 L N 2.019 122.703 121.223 -0.898 0.000 2.359 41 L HA 0.698 5.038 4.340 -0.000 0.000 0.256 41 L C -0.645 176.070 176.870 -0.258 0.000 1.026 41 L CA -1.040 53.433 54.840 -0.611 0.000 0.828 41 L CB 2.393 43.971 42.059 -0.801 0.000 1.406 41 L HN 0.760 nan 8.230 nan 0.000 0.413 42 E N 0.007 120.139 120.200 -0.112 0.000 2.343 42 E HA 0.324 4.674 4.350 -0.000 0.000 0.270 42 E C -1.083 175.539 176.600 0.036 0.000 0.895 42 E CA -0.911 55.495 56.400 0.010 0.000 0.767 42 E CB 2.208 31.913 29.700 0.007 0.000 1.248 42 E HN 0.525 nan 8.360 nan 0.000 0.440 43 E N 0.626 120.883 120.200 0.094 0.000 2.708 43 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 43 E C 0.697 177.331 176.600 0.058 0.000 0.937 43 E CA 1.716 58.177 56.400 0.101 0.000 0.953 43 E CB -0.134 29.641 29.700 0.125 0.000 0.915 43 E HN 0.871 nan 8.360 nan 0.000 0.487 44 G N 3.351 112.182 108.800 0.052 0.000 2.225 44 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.254 44 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.254 44 G C 0.274 175.186 174.900 0.020 0.000 0.988 44 G CA 0.439 45.562 45.100 0.038 0.000 0.625 44 G HN 0.648 nan 8.290 nan 0.000 0.527 45 Q N 1.525 121.328 119.800 0.004 0.000 2.274 45 Q HA 0.359 4.699 4.340 -0.000 0.000 0.280 45 Q C 0.218 176.213 176.000 -0.008 0.000 1.047 45 Q CA 0.079 55.874 55.803 -0.014 0.000 0.907 45 Q CB 0.304 29.014 28.738 -0.047 0.000 1.171 45 Q HN 0.512 nan 8.270 nan 0.000 0.381 46 E N 3.162 123.364 120.200 0.004 0.000 2.316 46 E HA 0.226 4.576 4.350 -0.000 0.000 0.275 46 E C -0.545 176.068 176.600 0.021 0.000 1.029 46 E CA -0.228 56.184 56.400 0.021 0.000 0.871 46 E CB 1.083 30.798 29.700 0.026 0.000 1.022 46 E HN 0.468 nan 8.360 nan 0.000 0.418 47 V N -0.837 119.110 119.914 0.054 0.000 3.007 47 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 47 V C -0.168 176.038 176.094 0.187 0.000 1.120 47 V CA -1.076 61.273 62.300 0.082 0.000 0.980 47 V CB 1.884 33.726 31.823 0.031 0.000 1.033 47 V HN 0.670 nan 8.190 nan 0.000 0.429 48 S N 2.724 118.523 115.700 0.164 0.000 2.608 48 S HA 0.991 5.460 4.470 -0.000 0.000 0.291 48 S C -0.726 174.042 174.600 0.281 0.000 1.146 48 S CA -0.448 57.850 58.200 0.163 0.000 1.043 48 S CB 1.472 64.698 63.200 0.043 0.000 1.037 48 S HN 2.095 nan 8.310 nan 0.000 0.520 49 F N -1.721 118.219 119.950 -0.016 0.000 2.807 49 F HA 0.680 5.206 4.527 -0.000 0.000 0.316 49 F C -1.242 174.553 175.800 -0.009 0.000 1.162 49 F CA -1.061 56.928 58.000 -0.018 0.000 0.910 49 F CB 0.936 39.922 39.000 -0.024 0.000 1.314 49 F HN 0.714 nan 8.300 nan 0.000 0.454 50 E N 1.614 121.845 120.200 0.052 0.000 2.183 50 E HA 0.627 4.977 4.350 -0.000 0.000 0.271 50 E C -1.362 175.320 176.600 0.136 0.000 0.919 50 E CA -0.881 55.506 56.400 -0.022 0.000 0.781 50 E CB 1.644 31.349 29.700 0.008 0.000 1.140 50 E HN 0.673 nan 8.360 nan 0.000 0.402 51 I N 4.857 125.467 120.570 0.066 0.000 2.342 51 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 51 I C -0.022 176.144 176.117 0.082 0.000 1.010 51 I CA -0.689 60.699 61.300 0.148 0.000 1.308 51 I CB 1.141 39.225 38.000 0.140 0.000 1.400 51 I HN 0.312 nan 8.210 nan 0.000 0.488 52 V N 3.202 123.168 119.914 0.086 0.000 2.960 52 V HA 0.544 4.664 4.120 -0.000 0.000 0.315 52 V C -0.722 175.402 176.094 0.050 0.000 1.087 52 V CA -0.894 61.438 62.300 0.053 0.000 0.982 52 V CB 1.976 33.824 31.823 0.041 0.000 1.039 52 V HN 0.575 nan 8.190 nan 0.000 0.437 53 Q N 2.003 121.822 119.800 0.032 0.000 2.331 53 Q HA 0.615 4.955 4.340 -0.000 0.000 0.257 53 Q C 0.213 176.219 176.000 0.010 0.000 0.957 53 Q CA 0.255 56.072 55.803 0.023 0.000 0.923 53 Q CB 1.437 30.185 28.738 0.017 0.000 1.212 53 Q HN 1.150 nan 8.270 nan 0.000 0.443 54 G N 1.756 110.558 108.800 0.003 0.000 2.705 54 G HA2 0.177 4.137 3.960 -0.000 0.000 0.299 54 G HA3 0.177 4.137 3.960 -0.000 0.000 0.299 54 G C 0.817 175.699 174.900 -0.030 0.000 1.315 54 G CA -0.635 44.455 45.100 -0.017 0.000 1.045 54 G HN 0.620 nan 8.290 nan 0.000 0.517 55 N N -0.698 117.975 118.700 -0.044 0.000 2.443 55 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 55 N C 1.327 176.801 175.510 -0.059 0.000 1.037 55 N CA 0.623 53.645 53.050 -0.047 0.000 0.896 55 N CB 0.111 38.568 38.487 -0.049 0.000 0.959 55 N HN 0.467 nan 8.380 nan 0.000 0.442 56 R N -0.119 120.331 120.500 -0.084 0.000 2.393 56 R HA 0.266 4.606 4.340 -0.000 0.000 0.244 56 R C 0.575 176.833 176.300 -0.071 0.000 0.920 56 R CA 0.371 56.409 56.100 -0.103 0.000 1.076 56 R CB 0.480 30.666 30.300 -0.189 0.000 1.119 56 R HN 0.373 nan 8.270 nan 0.000 0.524 57 G N 1.472 110.249 108.800 -0.038 0.000 2.447 57 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 57 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 57 G C -2.860 172.051 174.900 0.018 0.000 1.261 57 G CA -1.258 43.840 45.100 -0.005 0.000 1.000 57 G HN -0.073 nan 8.290 nan 0.000 0.515 58 P HA 0.373 nan 4.420 nan 0.000 0.268 58 P C -0.294 177.073 177.300 0.110 0.000 1.205 58 P CA 0.374 63.524 63.100 0.084 0.000 0.771 58 P CB 0.961 32.725 31.700 0.107 0.000 0.858 59 Q N 1.150 121.021 119.800 0.119 0.000 2.534 59 Q HA 0.758 5.098 4.340 -0.000 0.000 0.290 59 Q C -1.658 174.411 176.000 0.116 0.000 0.991 59 Q CA -1.387 54.499 55.803 0.140 0.000 0.783 59 Q CB 1.440 30.285 28.738 0.178 0.000 1.470 59 Q HN 0.332 nan 8.270 nan 0.000 0.406 60 A N 0.711 123.559 122.820 0.048 0.000 2.354 60 A HA 0.795 5.115 4.320 -0.000 0.000 0.269 60 A C -0.514 177.115 177.584 0.076 0.000 1.109 60 A CA 0.249 52.329 52.037 0.071 0.000 0.800 60 A CB 0.641 19.534 19.000 -0.178 0.000 1.045 60 A HN 0.879 nan 8.150 nan 0.000 0.489 61 A N 1.718 124.618 122.820 0.135 0.000 2.454 61 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 61 A C 0.355 177.997 177.584 0.097 0.000 1.079 61 A CA -0.195 51.891 52.037 0.081 0.000 0.731 61 A CB 0.490 19.526 19.000 0.061 0.000 1.299 61 A HN 1.511 nan 8.150 nan 0.000 0.413 62 N N -0.072 118.659 118.700 0.051 0.000 2.738 62 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 62 N C -0.732 174.820 175.510 0.071 0.000 1.047 62 N CA 0.223 53.300 53.050 0.046 0.000 0.707 62 N CB -0.674 37.835 38.487 0.037 0.000 0.937 62 N HN 0.486 nan 8.380 nan 0.000 0.545 63 V N 2.084 122.027 119.914 0.049 0.000 2.405 63 V HA 0.220 4.340 4.120 -0.000 0.000 0.264 63 V C 0.647 176.748 176.094 0.011 0.000 1.048 63 V CA -0.130 62.196 62.300 0.043 0.000 0.966 63 V CB 1.326 33.123 31.823 -0.043 0.000 1.015 63 V HN 0.089 nan 8.190 nan 0.000 0.477 64 V N 6.048 125.982 119.914 0.033 0.000 2.459 64 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 64 V C 0.173 176.268 176.094 0.003 0.000 1.029 64 V CA -1.141 61.164 62.300 0.010 0.000 0.874 64 V CB 1.811 33.644 31.823 0.016 0.000 0.985 64 V HN 0.819 nan 8.190 nan 0.000 0.438 65 K N 5.437 125.825 120.400 -0.019 0.000 2.349 65 K HA 0.474 4.794 4.320 -0.000 0.000 0.288 65 K C -0.453 176.142 176.600 -0.009 0.000 1.058 65 K CA -0.063 56.209 56.287 -0.024 0.000 0.953 65 K CB 0.582 33.058 32.500 -0.040 0.000 0.997 65 K HN 0.481 nan 8.250 nan 0.000 0.477 66 L N 0.000 121.223 121.223 0.000 0.000 2.949 66 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 66 L CA 0.000 54.843 54.840 0.004 0.000 0.813 66 L CB 0.000 42.067 42.059 0.014 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502