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 1zve_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVRDAYIAG PHNcVYEcAR NEYcNDLcTK NGAKSGYcQW VGKYGNGcWc DATA SEQUENCE IELPDNVPIR VPGKcH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.504 175.510 -0.009 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 S N -1.421 114.271 115.700 -0.013 0.000 2.524 2 S HA 0.360 4.834 4.470 0.007 0.000 0.222 2 S C 0.162 174.746 174.600 -0.027 0.000 1.040 2 S CA 0.439 58.629 58.200 -0.018 0.000 0.915 2 S CB 0.019 63.210 63.200 -0.015 0.000 0.831 2 S HN 0.784 nan 8.310 nan 0.000 0.492 3 V N 1.098 120.996 119.914 -0.027 0.000 3.007 3 V HA 0.898 5.022 4.120 0.007 0.000 0.311 3 V C -1.319 174.750 176.094 -0.042 0.000 1.120 3 V CA -1.157 61.119 62.300 -0.040 0.000 0.980 3 V CB 2.270 34.071 31.823 -0.036 0.000 1.033 3 V HN 0.320 nan 8.190 nan 0.000 0.429 4 R N 0.596 121.054 120.500 -0.070 0.000 2.663 4 R HA 0.547 4.891 4.340 0.007 0.000 0.267 4 R C -2.091 174.120 176.300 -0.149 0.000 1.038 4 R CA -0.492 55.563 56.100 -0.076 0.000 0.886 4 R CB 1.526 31.784 30.300 -0.070 0.000 1.249 4 R HN 0.682 nan 8.270 nan 0.000 0.463 5 D N 0.667 120.988 120.400 -0.132 0.000 2.249 5 D HA 0.746 5.390 4.640 0.007 0.000 0.246 5 D C -0.310 175.591 176.300 -0.665 0.000 1.114 5 D CA 0.184 54.022 54.000 -0.270 0.000 0.854 5 D CB 1.682 42.555 40.800 0.123 0.000 1.132 5 D HN 0.791 nan 8.370 nan 0.000 0.461 6 A N 1.678 123.644 122.820 -1.423 0.000 2.410 6 A HA 0.379 4.703 4.320 0.007 0.000 0.300 6 A C -1.749 175.037 177.584 -1.330 0.000 1.077 6 A CA -0.862 50.194 52.037 -1.635 0.000 0.610 6 A CB 0.190 18.868 19.000 -0.537 0.000 1.371 6 A HN 0.354 nan 8.150 nan 0.000 0.510 7 Y N 0.587 120.525 120.300 -0.603 0.000 2.436 7 Y HA 0.412 4.968 4.550 0.010 0.000 0.336 7 Y C 0.919 176.691 175.900 -0.213 0.000 1.049 7 Y CA 0.666 58.638 58.100 -0.212 0.000 1.294 7 Y CB 0.781 39.265 38.460 0.040 0.000 1.179 7 Y HN 0.612 nan 8.280 nan 0.000 0.520 8 I N 3.454 123.996 120.570 -0.047 0.000 2.696 8 I HA 0.422 4.596 4.170 0.007 0.000 0.284 8 I C -0.225 175.964 176.117 0.121 0.000 1.129 8 I CA -0.016 61.256 61.300 -0.047 0.000 1.410 8 I CB 0.434 38.337 38.000 -0.162 0.000 1.399 8 I HN 0.694 nan 8.210 nan 0.000 0.579 9 A N 5.412 128.290 122.820 0.097 0.000 2.374 9 A HA 0.820 5.144 4.320 0.007 0.000 0.317 9 A C -0.264 177.398 177.584 0.130 0.000 1.094 9 A CA -0.150 51.933 52.037 0.078 0.000 0.765 9 A CB 1.372 20.337 19.000 -0.058 0.000 1.268 9 A HN 0.890 nan 8.150 nan 0.000 0.438 10 G N -0.078 108.679 108.800 -0.071 0.000 2.820 10 G HA2 0.670 4.634 3.960 0.007 0.000 0.291 10 G HA3 0.670 4.634 3.960 0.007 0.000 0.291 10 G C -3.103 171.651 174.900 -0.245 0.000 1.323 10 G CA -1.911 43.100 45.100 -0.147 0.000 1.055 10 G HN 0.455 nan 8.290 nan 0.000 0.520 11 P HA 0.151 nan 4.420 nan 0.000 0.261 11 P C -0.959 175.923 177.300 -0.696 0.000 1.203 11 P CA 0.471 63.256 63.100 -0.524 0.000 0.767 11 P CB 0.172 31.524 31.700 -0.580 0.000 0.785 12 H N 3.432 122.301 119.070 -0.335 0.000 2.860 12 H HA 0.202 4.762 4.556 0.007 0.000 0.312 12 H C 0.387 175.344 175.328 -0.618 0.000 0.995 12 H CA -0.493 55.277 56.048 -0.463 0.000 1.311 12 H CB 0.900 30.303 29.762 -0.600 0.000 1.478 12 H HN 0.385 nan 8.280 nan 0.000 0.508 13 N N 1.595 120.138 118.700 -0.262 0.000 2.758 13 N HA -0.176 4.568 4.740 0.007 0.000 0.248 13 N C -1.463 173.886 175.510 -0.268 0.000 1.076 13 N CA 0.395 53.309 53.050 -0.227 0.000 0.696 13 N CB -1.510 36.879 38.487 -0.164 0.000 0.979 13 N HN 0.502 nan 8.380 nan 0.000 0.550 14 c N 0.351 118.785 118.600 -0.277 0.000 2.379 14 c HA 0.738 5.312 4.570 0.007 0.000 0.323 14 c C 1.123 175.051 174.090 -0.270 0.000 1.262 14 c CA -1.046 55.113 56.329 -0.284 0.000 1.581 14 c CB 0.590 42.916 42.510 -0.307 0.000 2.221 14 c HN 0.345 nan 8.230 nan 0.000 0.497 15 V N 1.242 121.016 119.914 -0.233 0.000 3.319 15 V HA 0.371 4.495 4.120 0.007 0.000 0.303 15 V C -0.939 175.118 176.094 -0.061 0.000 1.094 15 V CA -0.207 62.036 62.300 -0.095 0.000 1.106 15 V CB 0.274 32.012 31.823 -0.142 0.000 1.099 15 V HN 0.728 nan 8.190 nan 0.000 0.476 16 Y N 1.028 121.338 120.300 0.017 0.000 2.385 16 Y HA 0.438 4.993 4.550 0.008 0.000 0.341 16 Y C 0.861 176.823 175.900 0.105 0.000 0.965 16 Y CA -0.360 57.780 58.100 0.066 0.000 1.180 16 Y CB 0.516 39.029 38.460 0.089 0.000 1.139 16 Y HN 0.744 nan 8.280 nan 0.000 0.502 17 E N 2.756 123.051 120.200 0.158 0.000 2.409 17 E HA 0.341 4.695 4.350 0.007 0.000 0.257 17 E C -0.588 176.061 176.600 0.081 0.000 1.150 17 E CA -0.064 56.388 56.400 0.086 0.000 0.942 17 E CB 0.635 30.347 29.700 0.019 0.000 0.979 17 E HN 0.697 nan 8.360 nan 0.000 0.447 18 c N -1.771 116.808 118.600 -0.035 0.000 3.086 18 c HA 0.783 5.357 4.570 0.007 0.000 0.311 18 c C 0.579 174.594 174.090 -0.125 0.000 1.260 18 c CA -0.466 55.800 56.329 -0.105 0.000 1.426 18 c CB 0.779 43.284 42.510 -0.008 0.000 1.826 18 c HN 0.775 nan 8.230 nan 0.000 0.474 19 A N 0.854 123.639 122.820 -0.057 0.000 2.211 19 A HA 0.529 4.853 4.320 0.007 0.000 0.208 19 A C 0.701 178.471 177.584 0.310 0.000 1.250 19 A CA 0.030 52.163 52.037 0.160 0.000 0.935 19 A CB 0.218 19.259 19.000 0.068 0.000 0.982 19 A HN 0.876 nan 8.150 nan 0.000 0.490 20 R N -0.469 120.141 120.500 0.183 0.000 2.795 20 R HA 0.399 4.743 4.340 0.007 0.000 0.275 20 R C -0.254 176.177 176.300 0.219 0.000 0.981 20 R CA -0.865 55.392 56.100 0.261 0.000 0.917 20 R CB 0.885 31.301 30.300 0.193 0.000 1.202 20 R HN 0.067 nan 8.270 nan 0.000 0.469 21 N N 1.399 120.254 118.700 0.259 0.000 2.142 21 N HA -0.178 4.566 4.740 0.007 0.000 0.186 21 N C 1.394 177.001 175.510 0.161 0.000 1.023 21 N CA 1.376 54.550 53.050 0.207 0.000 0.852 21 N CB 0.167 38.803 38.487 0.249 0.000 0.998 21 N HN 0.589 nan 8.380 nan 0.000 0.424 22 E N 0.753 121.046 120.200 0.154 0.000 2.118 22 E HA -0.203 4.151 4.350 0.007 0.000 0.195 22 E C 1.862 178.525 176.600 0.105 0.000 0.992 22 E CA 0.911 57.378 56.400 0.112 0.000 0.804 22 E CB -0.487 29.276 29.700 0.104 0.000 0.741 22 E HN 0.453 nan 8.360 nan 0.000 0.458 23 Y N -0.025 120.287 120.300 0.020 0.000 2.165 23 Y HA -0.278 4.277 4.550 0.007 0.000 0.286 23 Y C 2.196 178.071 175.900 -0.041 0.000 1.155 23 Y CA 1.985 60.081 58.100 -0.005 0.000 1.164 23 Y CB -0.672 37.790 38.460 0.003 0.000 0.978 23 Y HN 0.189 nan 8.280 nan 0.000 0.513 24 c N 0.166 118.724 118.600 -0.071 0.000 2.457 24 c HA -0.093 4.481 4.570 0.007 0.000 0.278 24 c C 2.574 176.553 174.090 -0.185 0.000 1.309 24 c CA 1.301 57.507 56.329 -0.204 0.000 1.735 24 c CB -1.625 40.844 42.510 -0.068 0.000 1.992 24 c HN 0.703 nan 8.230 nan 0.000 0.493 25 N N 1.257 119.913 118.700 -0.073 0.000 2.120 25 N HA -0.163 4.581 4.740 0.007 0.000 0.188 25 N C 1.294 176.741 175.510 -0.105 0.000 1.024 25 N CA 1.983 55.000 53.050 -0.054 0.000 0.852 25 N CB -0.304 38.191 38.487 0.013 0.000 1.003 25 N HN 0.564 nan 8.380 nan 0.000 0.424 26 D N -0.307 120.021 120.400 -0.120 0.000 2.097 26 D HA -0.138 4.506 4.640 0.007 0.000 0.195 26 D C 2.071 178.243 176.300 -0.214 0.000 0.989 26 D CA 0.827 54.745 54.000 -0.135 0.000 0.827 26 D CB -0.273 40.462 40.800 -0.108 0.000 0.966 26 D HN 0.265 nan 8.370 nan 0.000 0.456 27 L N -0.008 121.004 121.223 -0.352 0.000 2.042 27 L HA -0.200 4.144 4.340 0.007 0.000 0.210 27 L C 2.160 178.822 176.870 -0.347 0.000 1.076 27 L CA 1.447 56.020 54.840 -0.445 0.000 0.749 27 L CB -0.387 41.236 42.059 -0.727 0.000 0.893 27 L HN 0.365 nan 8.230 nan 0.000 0.432 28 c N -0.478 117.944 118.600 -0.296 0.000 2.462 28 c HA -0.157 4.417 4.570 0.007 0.000 0.278 28 c C 2.944 176.931 174.090 -0.172 0.000 1.253 28 c CA 1.426 57.613 56.329 -0.237 0.000 1.713 28 c CB -1.128 41.256 42.510 -0.210 0.000 2.049 28 c HN 0.708 nan 8.230 nan 0.000 0.477 29 T N 1.337 115.809 114.554 -0.136 0.000 2.833 29 T HA -0.211 4.143 4.350 0.007 0.000 0.269 29 T C 1.553 176.195 174.700 -0.096 0.000 1.054 29 T CA 1.707 63.749 62.100 -0.097 0.000 1.135 29 T CB -0.538 68.289 68.868 -0.068 0.000 0.869 29 T HN 0.801 nan 8.240 nan 0.000 0.466 30 K N 1.026 121.358 120.400 -0.115 0.000 2.439 30 K HA 0.069 4.393 4.320 0.007 0.000 0.197 30 K C 1.093 177.633 176.600 -0.101 0.000 1.041 30 K CA 1.116 57.344 56.287 -0.099 0.000 0.970 30 K CB -0.326 32.112 32.500 -0.103 0.000 0.773 30 K HN 0.323 nan 8.250 nan 0.000 0.479 31 N N -0.000 118.625 118.700 -0.124 0.000 2.235 31 N HA 0.137 4.881 4.740 0.007 0.000 0.209 31 N C 0.270 175.722 175.510 -0.097 0.000 1.122 31 N CA 0.482 53.463 53.050 -0.116 0.000 0.845 31 N CB 1.429 39.825 38.487 -0.152 0.000 1.004 31 N HN 0.464 nan 8.380 nan 0.000 0.499 32 G N -0.648 108.101 108.800 -0.085 0.000 2.194 32 G HA2 -0.241 3.723 3.960 0.007 0.000 0.236 32 G HA3 -0.241 3.723 3.960 0.007 0.000 0.236 32 G C 0.353 175.209 174.900 -0.073 0.000 0.987 32 G CA -0.027 45.031 45.100 -0.070 0.000 0.635 32 G HN 0.528 nan 8.290 nan 0.000 0.520 33 A N 0.114 122.879 122.820 -0.092 0.000 2.346 33 A HA 0.706 5.030 4.320 0.007 0.000 0.252 33 A C 1.361 178.907 177.584 -0.063 0.000 1.089 33 A CA 1.205 53.187 52.037 -0.091 0.000 0.797 33 A CB 0.447 19.370 19.000 -0.129 0.000 1.047 33 A HN 0.458 nan 8.150 nan 0.000 0.494 34 K N -0.402 119.970 120.400 -0.046 0.000 2.103 34 K HA -0.016 4.308 4.320 0.007 0.000 0.204 34 K C 0.461 177.053 176.600 -0.012 0.000 1.052 34 K CA 1.494 57.769 56.287 -0.020 0.000 0.945 34 K CB -0.098 32.401 32.500 -0.002 0.000 0.722 34 K HN 0.940 nan 8.250 nan 0.000 0.443 35 S N -2.597 113.095 115.700 -0.014 0.000 2.669 35 S HA 0.639 5.113 4.470 0.007 0.000 0.266 35 S C -0.602 173.990 174.600 -0.014 0.000 1.149 35 S CA -0.669 57.534 58.200 0.006 0.000 0.842 35 S CB 1.426 64.661 63.200 0.060 0.000 1.160 35 S HN 0.252 nan 8.310 nan 0.000 0.487 36 G N -0.311 108.502 108.800 0.021 0.000 2.576 36 G HA2 0.720 4.684 3.960 0.007 0.000 0.290 36 G HA3 0.720 4.684 3.960 0.007 0.000 0.290 36 G C -1.853 173.098 174.900 0.086 0.000 1.442 36 G CA -0.237 44.835 45.100 -0.047 0.000 0.792 36 G HN 1.828 nan 8.290 nan 0.000 0.491 37 Y N -2.421 117.909 120.300 0.049 0.000 2.689 37 Y HA 0.710 5.262 4.550 0.003 0.000 0.333 37 Y C -0.516 175.377 175.900 -0.012 0.000 1.208 37 Y CA -1.981 56.142 58.100 0.037 0.000 1.055 37 Y CB 0.816 39.315 38.460 0.065 0.000 1.304 37 Y HN 0.783 nan 8.280 nan 0.000 0.455 38 c N 2.478 121.151 118.600 0.122 0.000 2.415 38 c HA 0.458 5.032 4.570 0.007 0.000 0.369 38 c C -0.096 173.879 174.090 -0.191 0.000 1.279 38 c CA 0.079 56.252 56.329 -0.260 0.000 1.886 38 c CB -0.413 41.623 42.510 -0.789 0.000 2.468 38 c HN 0.869 nan 8.230 nan 0.000 0.553 39 Q N 5.194 124.915 119.800 -0.132 0.000 2.398 39 Q HA 0.230 4.574 4.340 0.007 0.000 0.251 39 Q C 0.319 176.328 176.000 0.016 0.000 0.999 39 Q CA -0.366 55.469 55.803 0.054 0.000 0.874 39 Q CB 0.523 29.270 28.738 0.015 0.000 1.215 39 Q HN 0.962 nan 8.270 nan 0.000 0.470 40 W N 3.245 124.634 121.300 0.149 0.000 3.003 40 W HA 0.162 4.824 4.660 0.004 0.000 0.257 40 W C 0.058 176.642 176.519 0.109 0.000 1.308 40 W CA 0.128 57.546 57.345 0.122 0.000 1.529 40 W CB 1.021 30.531 29.460 0.083 0.000 1.115 40 W HN 0.357 nan 8.180 nan 0.000 0.659 41 V N 0.079 120.166 119.914 0.290 0.000 2.612 41 V HA 0.794 4.918 4.120 0.007 0.000 0.301 41 V C -0.239 175.942 176.094 0.146 0.000 1.059 41 V CA -0.109 62.305 62.300 0.190 0.000 0.886 41 V CB 1.121 33.027 31.823 0.139 0.000 1.007 41 V HN 0.034 nan 8.190 nan 0.000 0.426 42 G N 4.482 113.385 108.800 0.171 0.000 2.561 42 G HA2 0.265 4.229 3.960 0.007 0.000 0.310 42 G HA3 0.265 4.229 3.960 0.007 0.000 0.310 42 G C -0.057 174.948 174.900 0.175 0.000 1.292 42 G CA 0.074 45.276 45.100 0.170 0.000 0.811 42 G HN 0.843 nan 8.290 nan 0.000 0.482 43 K N -1.289 119.225 120.400 0.191 0.000 2.152 43 K HA -0.051 4.273 4.320 0.007 0.000 0.206 43 K C 0.607 177.017 176.600 -0.317 0.000 1.048 43 K CA 1.640 57.880 56.287 -0.078 0.000 0.933 43 K CB -0.194 32.224 32.500 -0.137 0.000 0.721 43 K HN 0.435 nan 8.250 nan 0.000 0.447 44 Y N -0.133 120.216 120.300 0.082 0.000 2.696 44 Y HA 0.278 4.831 4.550 0.006 0.000 0.260 44 Y C 0.761 176.611 175.900 -0.082 0.000 1.165 44 Y CA 0.044 58.050 58.100 -0.158 0.000 1.189 44 Y CB 1.016 39.146 38.460 -0.550 0.000 1.180 44 Y HN 0.312 nan 8.280 nan 0.000 0.538 45 G N 1.264 110.173 108.800 0.182 0.000 2.593 45 G HA2 -0.368 3.596 3.960 0.007 0.000 0.237 45 G HA3 -0.368 3.596 3.960 0.007 0.000 0.237 45 G C -0.285 174.759 174.900 0.241 0.000 1.312 45 G CA -0.345 44.862 45.100 0.179 0.000 0.896 45 G HN 0.478 nan 8.290 nan 0.000 0.574 46 N N 1.165 119.968 118.700 0.171 0.000 2.359 46 N HA 0.486 5.230 4.740 0.007 0.000 0.261 46 N C 0.380 175.988 175.510 0.163 0.000 1.267 46 N CA 2.047 55.171 53.050 0.124 0.000 0.864 46 N CB 0.234 38.763 38.487 0.071 0.000 1.063 46 N HN 1.775 nan 8.380 nan 0.000 0.474 47 G N 1.558 110.488 108.800 0.218 0.000 2.377 47 G HA2 0.176 4.140 3.960 0.007 0.000 0.297 47 G HA3 0.176 4.140 3.960 0.007 0.000 0.297 47 G C -1.238 173.829 174.900 0.279 0.000 1.547 47 G CA -0.859 44.443 45.100 0.336 0.000 0.833 47 G HN 0.711 nan 8.290 nan 0.000 0.583 48 c N 1.669 120.406 118.600 0.228 0.000 2.632 48 c HA 0.503 5.077 4.570 0.007 0.000 0.415 48 c C 0.234 174.305 174.090 -0.032 0.000 1.332 48 c CA -0.278 56.076 56.329 0.043 0.000 1.874 48 c CB -0.291 42.202 42.510 -0.028 0.000 2.596 48 c HN 0.521 nan 8.230 nan 0.000 0.590 49 W N 4.218 125.223 121.300 -0.490 0.000 2.475 49 W HA 0.545 5.205 4.660 0.001 0.000 0.317 49 W C -1.071 175.090 176.519 -0.596 0.000 1.046 49 W CA -0.635 56.309 57.345 -0.668 0.000 1.215 49 W CB 1.529 30.397 29.460 -0.988 0.000 1.335 49 W HN 0.575 nan 8.180 nan 0.000 0.471 50 c N 6.490 124.631 118.600 -0.764 0.000 2.391 50 c HA 0.532 5.106 4.570 0.007 0.000 0.339 50 c C 0.354 174.175 174.090 -0.449 0.000 1.205 50 c CA -0.712 55.324 56.329 -0.489 0.000 1.937 50 c CB 0.888 43.170 42.510 -0.380 0.000 2.341 50 c HN 0.323 nan 8.230 nan 0.000 0.516 51 I N 2.448 122.913 120.570 -0.176 0.000 2.336 51 I HA 0.242 4.416 4.170 0.007 0.000 0.292 51 I C 0.775 176.845 176.117 -0.079 0.000 0.991 51 I CA 0.083 61.350 61.300 -0.056 0.000 1.227 51 I CB 0.370 38.413 38.000 0.071 0.000 1.366 51 I HN 0.856 nan 8.210 nan 0.000 0.466 52 E N 2.888 123.041 120.200 -0.077 0.000 2.271 52 E HA -0.233 4.121 4.350 0.007 0.000 0.223 52 E C -0.595 175.949 176.600 -0.094 0.000 1.223 52 E CA 0.114 56.474 56.400 -0.067 0.000 0.704 52 E CB -0.823 28.856 29.700 -0.035 0.000 1.194 52 E HN 0.349 nan 8.360 nan 0.000 0.375 53 L N 0.938 122.079 121.223 -0.137 0.000 2.360 53 L HA 0.272 4.616 4.340 0.007 0.000 0.276 53 L C -2.200 174.609 176.870 -0.101 0.000 1.121 53 L CA -1.323 53.434 54.840 -0.138 0.000 0.845 53 L CB 0.550 42.496 42.059 -0.189 0.000 1.143 53 L HN -0.181 nan 8.230 nan 0.000 0.452 54 P HA 0.037 nan 4.420 nan 0.000 0.267 54 P C -0.508 176.756 177.300 -0.059 0.000 1.200 54 P CA 0.020 63.083 63.100 -0.061 0.000 0.772 54 P CB 0.415 32.083 31.700 -0.054 0.000 0.855 55 D N 1.010 121.382 120.400 -0.046 0.000 2.371 55 D HA -0.122 4.522 4.640 0.007 0.000 0.234 55 D C 0.703 176.984 176.300 -0.033 0.000 1.049 55 D CA 0.489 54.465 54.000 -0.040 0.000 0.907 55 D CB -0.940 39.843 40.800 -0.030 0.000 0.891 55 D HN 0.301 nan 8.370 nan 0.000 0.531 56 N N 0.386 119.065 118.700 -0.034 0.000 2.280 56 N HA -0.031 4.713 4.740 0.007 0.000 0.192 56 N C -0.306 175.186 175.510 -0.030 0.000 1.109 56 N CA -0.120 52.914 53.050 -0.027 0.000 0.855 56 N CB 0.480 38.953 38.487 -0.025 0.000 0.974 56 N HN 0.040 nan 8.380 nan 0.000 0.482 57 V N 2.303 122.192 119.914 -0.042 0.000 2.417 57 V HA 0.396 4.520 4.120 0.007 0.000 0.291 57 V C -2.252 173.814 176.094 -0.046 0.000 1.024 57 V CA -1.760 60.512 62.300 -0.047 0.000 0.861 57 V CB 1.634 33.414 31.823 -0.070 0.000 0.985 57 V HN -0.006 nan 8.190 nan 0.000 0.436 58 P HA 0.318 nan 4.420 nan 0.000 0.269 58 P C -0.561 176.714 177.300 -0.042 0.000 1.209 58 P CA 0.063 63.146 63.100 -0.028 0.000 0.776 58 P CB 0.449 32.141 31.700 -0.014 0.000 0.876 59 I N -1.770 118.770 120.570 -0.050 0.000 3.002 59 I HA 0.714 4.888 4.170 0.007 0.000 0.310 59 I C -0.091 175.987 176.117 -0.065 0.000 1.087 59 I CA -1.922 59.341 61.300 -0.062 0.000 1.017 59 I CB 2.127 40.079 38.000 -0.081 0.000 1.226 59 I HN -0.033 nan 8.210 nan 0.000 0.443 60 R N 3.027 123.478 120.500 -0.082 0.000 2.442 60 R HA 0.523 4.867 4.340 0.007 0.000 0.291 60 R C -0.803 175.407 176.300 -0.150 0.000 1.069 60 R CA -0.041 55.919 56.100 -0.235 0.000 1.022 60 R CB 0.449 30.445 30.300 -0.507 0.000 0.976 60 R HN 0.674 nan 8.270 nan 0.000 0.443 61 V N 1.884 121.714 119.914 -0.141 0.000 3.126 61 V HA 0.747 4.871 4.120 0.007 0.000 0.314 61 V C -2.449 173.666 176.094 0.035 0.000 1.138 61 V CA -2.988 59.317 62.300 0.009 0.000 1.034 61 V CB 1.840 33.675 31.823 0.020 0.000 1.075 61 V HN 0.693 nan 8.190 nan 0.000 0.442 62 P HA 0.501 nan 4.420 nan 0.000 0.264 62 P C 0.337 177.688 177.300 0.086 0.000 1.183 62 P CA 1.830 65.023 63.100 0.155 0.000 0.763 62 P CB 0.269 32.047 31.700 0.129 0.000 0.807 63 G N 1.353 110.207 108.800 0.091 0.000 2.325 63 G HA2 0.181 4.145 3.960 0.007 0.000 0.285 63 G HA3 0.181 4.145 3.960 0.007 0.000 0.285 63 G C -1.594 173.346 174.900 0.067 0.000 1.303 63 G CA -0.721 44.421 45.100 0.070 0.000 0.970 63 G HN 0.692 nan 8.290 nan 0.000 0.490 64 K N -1.701 118.757 120.400 0.097 0.000 2.166 64 K HA 0.694 5.018 4.320 0.007 0.000 0.245 64 K C 0.072 176.744 176.600 0.121 0.000 0.967 64 K CA -0.550 55.794 56.287 0.095 0.000 0.863 64 K CB 1.954 34.510 32.500 0.094 0.000 1.107 64 K HN 1.174 nan 8.250 nan 0.000 0.436 65 c N 3.781 122.387 118.600 0.010 0.000 2.464 65 c HA 0.421 4.995 4.570 0.007 0.000 0.370 65 c C -0.390 173.701 174.090 0.001 0.000 1.267 65 c CA -0.010 56.265 56.329 -0.090 0.000 1.781 65 c CB -1.922 40.515 42.510 -0.122 0.000 2.431 65 c HN 1.056 nan 8.230 nan 0.000 0.556 66 H N 0.000 119.078 119.070 0.013 0.000 2.539 66 H HA 0.000 4.560 4.556 0.007 0.000 0.296 66 H CA 0.000 56.084 56.048 0.059 0.000 1.023 66 H CB 0.000 29.789 29.762 0.044 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496