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 2p5l_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKGQRHIKIR EIITSNEIET QDELVDMLKQ DGYKVTQATV SRDIKELHLV DATA SEQUENCE KVPTNNGSYK YSL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.005 0.000 1.280 2 N CA 0.000 53.069 53.050 0.032 0.000 0.885 2 N CB 0.000 38.508 38.487 0.035 0.000 1.341 3 K N 1.920 122.267 120.400 -0.090 0.000 2.031 3 K HA 0.044 4.361 4.320 -0.004 0.000 0.205 3 K C 1.696 178.076 176.600 -0.368 0.000 1.049 3 K CA 1.845 57.991 56.287 -0.236 0.000 0.939 3 K CB -0.564 31.759 32.500 -0.295 0.000 0.717 3 K HN 0.618 nan 8.250 nan 0.000 0.438 4 G N 1.043 109.690 108.800 -0.255 0.000 2.672 4 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.218 4 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.218 4 G C 1.328 176.186 174.900 -0.069 0.000 1.238 4 G CA 1.277 46.280 45.100 -0.162 0.000 0.791 4 G HN 0.444 nan 8.290 nan 0.000 0.606 5 Q N -0.432 119.362 119.800 -0.010 0.000 2.029 5 Q HA -0.215 4.123 4.340 -0.004 0.000 0.209 5 Q C 2.661 178.591 176.000 -0.117 0.000 0.999 5 Q CA 1.782 57.615 55.803 0.049 0.000 0.857 5 Q CB -0.288 28.572 28.738 0.203 0.000 0.926 5 Q HN 0.506 nan 8.270 nan 0.000 0.415 6 R N -0.278 120.085 120.500 -0.229 0.000 2.113 6 R HA -0.248 4.089 4.340 -0.004 0.000 0.244 6 R C 2.104 178.277 176.300 -0.213 0.000 1.142 6 R CA 1.939 57.700 56.100 -0.564 0.000 0.953 6 R CB -0.199 29.946 30.300 -0.259 0.000 0.860 6 R HN 0.381 nan 8.270 nan 0.000 0.438 7 H N 0.205 119.158 119.070 -0.195 0.000 2.352 7 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 7 H C 2.018 177.274 175.328 -0.121 0.000 1.097 7 H CA 1.831 57.799 56.048 -0.133 0.000 1.311 7 H CB -0.292 29.424 29.762 -0.077 0.000 1.377 7 H HN 0.258 nan 8.280 nan 0.000 0.504 8 I N 0.065 120.653 120.570 0.030 0.000 2.179 8 I HA -0.255 3.912 4.170 -0.004 0.000 0.242 8 I C 2.370 178.459 176.117 -0.047 0.000 1.088 8 I CA 1.284 62.584 61.300 -0.001 0.000 1.357 8 I CB -0.141 37.867 38.000 0.014 0.000 1.051 8 I HN 0.094 nan 8.210 nan 0.000 0.409 9 K N 1.339 121.663 120.400 -0.125 0.000 2.152 9 K HA -0.120 4.198 4.320 -0.004 0.000 0.206 9 K C 1.826 178.353 176.600 -0.122 0.000 1.048 9 K CA 1.402 57.606 56.287 -0.138 0.000 0.933 9 K CB -0.283 32.032 32.500 -0.307 0.000 0.721 9 K HN 0.283 nan 8.250 nan 0.000 0.447 10 I N -0.067 120.413 120.570 -0.150 0.000 2.179 10 I HA -0.325 3.843 4.170 -0.004 0.000 0.242 10 I C 2.230 178.301 176.117 -0.077 0.000 1.088 10 I CA 1.381 62.607 61.300 -0.124 0.000 1.357 10 I CB -0.282 37.624 38.000 -0.155 0.000 1.051 10 I HN 0.169 nan 8.210 nan 0.000 0.409 11 R N 0.828 121.293 120.500 -0.059 0.000 2.070 11 R HA -0.167 4.171 4.340 -0.004 0.000 0.233 11 R C 2.243 178.536 176.300 -0.013 0.000 1.137 11 R CA 1.528 57.612 56.100 -0.027 0.000 0.945 11 R CB -0.324 29.968 30.300 -0.014 0.000 0.845 11 R HN 0.404 nan 8.270 nan 0.000 0.430 12 E N 0.518 120.711 120.200 -0.012 0.000 2.065 12 E HA -0.255 4.093 4.350 -0.004 0.000 0.201 12 E C 2.044 178.645 176.600 0.002 0.000 1.016 12 E CA 1.613 58.014 56.400 0.001 0.000 0.818 12 E CB -0.253 29.452 29.700 0.008 0.000 0.749 12 E HN 0.339 nan 8.360 nan 0.000 0.453 13 I N 1.186 121.750 120.570 -0.009 0.000 2.142 13 I HA -0.265 3.902 4.170 -0.004 0.000 0.240 13 I C 2.709 178.829 176.117 0.005 0.000 1.078 13 I CA 1.210 62.508 61.300 -0.004 0.000 1.343 13 I CB -0.462 37.526 38.000 -0.020 0.000 1.046 13 I HN 0.209 nan 8.210 nan 0.000 0.405 14 I N -0.761 119.811 120.570 0.002 0.000 2.614 14 I HA -0.186 3.982 4.170 -0.004 0.000 0.258 14 I C 2.219 178.357 176.117 0.036 0.000 1.189 14 I CA 1.765 63.083 61.300 0.030 0.000 1.462 14 I CB -0.801 37.227 38.000 0.046 0.000 1.092 14 I HN 0.230 nan 8.210 nan 0.000 0.442 15 T N -2.068 112.500 114.554 0.023 0.000 3.107 15 T HA 0.206 4.554 4.350 -0.004 0.000 0.249 15 T C 1.200 175.912 174.700 0.020 0.000 1.096 15 T CA 0.417 62.531 62.100 0.022 0.000 1.012 15 T CB -0.276 68.603 68.868 0.018 0.000 0.977 15 T HN 0.524 nan 8.240 nan 0.000 0.527 16 S N 0.388 116.100 115.700 0.020 0.000 2.730 16 S HA 0.389 4.856 4.470 -0.004 0.000 0.244 16 S C 0.038 174.650 174.600 0.021 0.000 1.022 16 S CA -0.844 57.367 58.200 0.019 0.000 1.014 16 S CB 0.096 63.306 63.200 0.017 0.000 0.963 16 S HN 0.384 nan 8.310 nan 0.000 0.540 17 N N 1.266 119.982 118.700 0.026 0.000 2.494 17 N HA 0.233 4.971 4.740 -0.004 0.000 0.270 17 N C -1.635 173.900 175.510 0.041 0.000 1.285 17 N CA -0.440 52.628 53.050 0.030 0.000 0.812 17 N CB 1.688 40.193 38.487 0.029 0.000 1.557 17 N HN 0.189 nan 8.380 nan 0.000 0.487 18 E N 1.363 121.588 120.200 0.042 0.000 1.936 18 E HA 0.238 4.586 4.350 -0.004 0.000 0.267 18 E C -0.272 176.373 176.600 0.075 0.000 1.076 18 E CA -0.367 56.066 56.400 0.055 0.000 0.870 18 E CB 0.442 30.168 29.700 0.042 0.000 1.093 18 E HN 0.260 nan 8.360 nan 0.000 0.411 19 I N 3.172 123.805 120.570 0.106 0.000 2.322 19 I HA 0.029 4.196 4.170 -0.004 0.000 0.292 19 I C 1.155 177.407 176.117 0.224 0.000 1.060 19 I CA 0.154 61.534 61.300 0.134 0.000 1.309 19 I CB 0.666 38.734 38.000 0.114 0.000 1.415 19 I HN 0.506 nan 8.210 nan 0.000 0.492 20 E N 3.119 123.424 120.200 0.174 0.000 2.318 20 E HA -0.002 4.346 4.350 -0.004 0.000 0.193 20 E C 0.260 177.001 176.600 0.236 0.000 0.998 20 E CA 0.555 57.063 56.400 0.180 0.000 0.859 20 E CB 0.478 30.251 29.700 0.122 0.000 0.812 20 E HN 0.788 nan 8.360 nan 0.000 0.492 21 T N -3.643 111.051 114.554 0.232 0.000 2.868 21 T HA 0.192 4.540 4.350 -0.004 0.000 0.306 21 T C 0.454 175.193 174.700 0.065 0.000 1.224 21 T CA -0.828 61.397 62.100 0.207 0.000 1.012 21 T CB 1.689 70.610 68.868 0.088 0.000 1.221 21 T HN -0.204 nan 8.240 nan 0.000 0.499 22 Q N 0.175 119.971 119.800 -0.006 0.000 2.119 22 Q HA -0.102 4.236 4.340 -0.004 0.000 0.201 22 Q C 1.228 177.181 176.000 -0.078 0.000 0.972 22 Q CA 1.606 57.320 55.803 -0.149 0.000 0.847 22 Q CB -0.191 28.467 28.738 -0.134 0.000 0.903 22 Q HN 0.665 nan 8.270 nan 0.000 0.433 23 D N 1.110 121.493 120.400 -0.028 0.000 2.133 23 D HA -0.182 4.455 4.640 -0.004 0.000 0.195 23 D C 1.594 177.885 176.300 -0.016 0.000 0.997 23 D CA 1.202 55.192 54.000 -0.017 0.000 0.840 23 D CB -0.069 40.730 40.800 -0.002 0.000 0.947 23 D HN 0.317 nan 8.370 nan 0.000 0.452 24 E N -0.406 119.791 120.200 -0.006 0.000 2.110 24 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 24 E C 1.977 178.566 176.600 -0.020 0.000 0.988 24 E CA 0.283 56.684 56.400 0.001 0.000 0.804 24 E CB -0.055 29.660 29.700 0.025 0.000 0.745 24 E HN 0.109 nan 8.360 nan 0.000 0.458 25 L N 0.555 121.743 121.223 -0.059 0.000 2.141 25 L HA -0.127 4.211 4.340 -0.004 0.000 0.209 25 L C 2.122 178.957 176.870 -0.057 0.000 1.094 25 L CA 1.243 56.031 54.840 -0.087 0.000 0.763 25 L CB -0.291 41.655 42.059 -0.188 0.000 0.908 25 L HN -0.045 nan 8.230 nan 0.000 0.437 26 V N -0.317 119.569 119.914 -0.048 0.000 2.295 26 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 26 V C 2.271 178.366 176.094 0.000 0.000 1.049 26 V CA 1.881 64.167 62.300 -0.023 0.000 1.024 26 V CB -0.701 31.110 31.823 -0.020 0.000 0.648 26 V HN 0.400 nan 8.190 nan 0.000 0.447 27 D N -0.433 119.967 120.400 -0.000 0.000 2.097 27 D HA -0.146 4.491 4.640 -0.004 0.000 0.195 27 D C 2.243 178.554 176.300 0.018 0.000 0.989 27 D CA 1.190 55.196 54.000 0.010 0.000 0.827 27 D CB -0.269 40.536 40.800 0.008 0.000 0.966 27 D HN 0.206 nan 8.370 nan 0.000 0.456 28 M N 0.247 119.855 119.600 0.012 0.000 2.080 28 M HA -0.117 4.360 4.480 -0.004 0.000 0.260 28 M C 2.485 178.811 176.300 0.043 0.000 1.068 28 M CA 0.974 56.286 55.300 0.020 0.000 1.109 28 M CB -1.033 31.572 32.600 0.007 0.000 1.342 28 M HN 0.067 nan 8.290 nan 0.000 0.405 29 L N -0.488 120.760 121.223 0.042 0.000 2.083 29 L HA -0.246 4.092 4.340 -0.004 0.000 0.209 29 L C 2.562 179.517 176.870 0.142 0.000 1.083 29 L CA 1.198 56.101 54.840 0.105 0.000 0.752 29 L CB -0.570 41.532 42.059 0.071 0.000 0.899 29 L HN 0.319 nan 8.230 nan 0.000 0.433 30 K N -0.201 120.246 120.400 0.078 0.000 2.002 30 K HA -0.229 4.088 4.320 -0.004 0.000 0.209 30 K C 2.151 178.777 176.600 0.043 0.000 1.048 30 K CA 1.593 57.913 56.287 0.055 0.000 0.930 30 K CB -0.208 32.310 32.500 0.030 0.000 0.714 30 K HN 0.357 nan 8.250 nan 0.000 0.438 31 Q N 0.563 120.387 119.800 0.040 0.000 2.152 31 Q HA -0.170 4.168 4.340 -0.004 0.000 0.206 31 Q C 1.079 177.102 176.000 0.039 0.000 0.985 31 Q CA 1.343 57.165 55.803 0.031 0.000 0.863 31 Q CB 0.049 28.805 28.738 0.029 0.000 0.904 31 Q HN 0.256 nan 8.270 nan 0.000 0.422 32 D N -1.709 118.737 120.400 0.077 0.000 2.328 32 D HA 0.079 4.717 4.640 -0.004 0.000 0.226 32 D C 0.749 177.077 176.300 0.048 0.000 1.066 32 D CA 0.787 54.849 54.000 0.104 0.000 0.861 32 D CB 0.710 41.627 40.800 0.194 0.000 0.912 32 D HN 0.435 nan 8.370 nan 0.000 0.521 33 G N 0.748 109.542 108.800 -0.011 0.000 2.176 33 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.253 33 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.253 33 G C -0.072 174.672 174.900 -0.260 0.000 0.979 33 G CA -0.317 44.694 45.100 -0.148 0.000 0.641 33 G HN 0.334 nan 8.290 nan 0.000 0.530 34 Y N 1.165 121.463 120.300 -0.003 0.000 2.434 34 Y HA 0.544 5.092 4.550 -0.004 0.000 0.341 34 Y C 0.790 176.686 175.900 -0.006 0.000 0.965 34 Y CA -0.510 57.587 58.100 -0.004 0.000 1.205 34 Y CB 1.085 39.544 38.460 -0.001 0.000 1.121 34 Y HN -0.002 nan 8.280 nan 0.000 0.507 35 K N 3.986 124.440 120.400 0.091 0.000 2.267 35 K HA 0.555 4.873 4.320 -0.004 0.000 0.282 35 K C -0.728 175.908 176.600 0.061 0.000 1.078 35 K CA -0.472 55.850 56.287 0.059 0.000 0.903 35 K CB 0.783 33.296 32.500 0.022 0.000 1.111 35 K HN 0.502 nan 8.250 nan 0.000 0.475 36 V N -0.846 119.099 119.914 0.052 0.000 3.202 36 V HA 0.610 4.728 4.120 -0.004 0.000 0.306 36 V C -0.399 175.705 176.094 0.016 0.000 1.283 36 V CA -1.067 61.254 62.300 0.035 0.000 1.065 36 V CB 1.778 33.625 31.823 0.039 0.000 1.079 36 V HN 0.719 nan 8.190 nan 0.000 0.448 37 T N -1.642 112.916 114.554 0.007 0.000 2.950 37 T HA 0.378 4.726 4.350 -0.004 0.000 0.288 37 T C 0.719 175.411 174.700 -0.012 0.000 1.035 37 T CA -0.021 62.078 62.100 -0.002 0.000 1.028 37 T CB 1.828 70.695 68.868 -0.001 0.000 1.109 37 T HN 0.939 nan 8.240 nan 0.000 0.514 38 Q N 0.769 120.559 119.800 -0.017 0.000 2.077 38 Q HA -0.236 4.102 4.340 -0.004 0.000 0.206 38 Q C 2.316 178.299 176.000 -0.028 0.000 0.989 38 Q CA 2.375 58.161 55.803 -0.028 0.000 0.853 38 Q CB -1.001 27.724 28.738 -0.023 0.000 0.907 38 Q HN 0.912 nan 8.270 nan 0.000 0.418 39 A N 0.169 122.978 122.820 -0.017 0.000 1.896 39 A HA -0.250 4.067 4.320 -0.004 0.000 0.220 39 A C 2.353 179.927 177.584 -0.017 0.000 1.206 39 A CA 2.509 54.538 52.037 -0.014 0.000 0.647 39 A CB -1.287 17.708 19.000 -0.008 0.000 0.828 39 A HN 0.541 nan 8.150 nan 0.000 0.455 40 T N -0.850 113.697 114.554 -0.013 0.000 2.777 40 T HA -0.080 4.268 4.350 -0.004 0.000 0.266 40 T C 1.866 176.553 174.700 -0.021 0.000 1.040 40 T CA 1.391 63.487 62.100 -0.007 0.000 1.141 40 T CB -0.336 68.535 68.868 0.004 0.000 0.868 40 T HN 0.157 nan 8.240 nan 0.000 0.444 41 V N 1.145 121.033 119.914 -0.043 0.000 2.295 41 V HA -0.178 3.940 4.120 -0.004 0.000 0.246 41 V C 2.680 178.713 176.094 -0.101 0.000 1.049 41 V CA 2.041 64.290 62.300 -0.085 0.000 1.024 41 V CB -0.797 30.960 31.823 -0.110 0.000 0.648 41 V HN 0.533 nan 8.190 nan 0.000 0.447 42 S N 0.101 115.756 115.700 -0.075 0.000 2.368 42 S HA -0.305 4.163 4.470 -0.004 0.000 0.226 42 S C 2.168 176.734 174.600 -0.056 0.000 1.044 42 S CA 2.148 60.314 58.200 -0.057 0.000 1.062 42 S CB -0.321 62.861 63.200 -0.030 0.000 0.931 42 S HN 0.610 nan 8.310 nan 0.000 0.440 43 R N 0.730 121.205 120.500 -0.041 0.000 2.091 43 R HA -0.088 4.250 4.340 -0.004 0.000 0.238 43 R C 2.048 178.316 176.300 -0.054 0.000 1.136 43 R CA 1.625 57.705 56.100 -0.033 0.000 0.959 43 R CB -0.802 29.494 30.300 -0.007 0.000 0.856 43 R HN 0.498 nan 8.270 nan 0.000 0.437 44 D N 1.011 121.376 120.400 -0.058 0.000 2.104 44 D HA -0.132 4.505 4.640 -0.004 0.000 0.194 44 D C 2.018 178.153 176.300 -0.276 0.000 0.994 44 D CA 1.155 55.066 54.000 -0.149 0.000 0.830 44 D CB -0.203 40.517 40.800 -0.133 0.000 0.959 44 D HN 0.222 nan 8.370 nan 0.000 0.452 45 I N 0.694 121.150 120.570 -0.191 0.000 2.286 45 I HA -0.248 3.919 4.170 -0.004 0.000 0.248 45 I C 2.453 178.482 176.117 -0.146 0.000 1.115 45 I CA 0.928 62.135 61.300 -0.155 0.000 1.392 45 I CB -0.155 37.790 38.000 -0.092 0.000 1.065 45 I HN -0.045 nan 8.210 nan 0.000 0.418 46 K N 1.179 121.498 120.400 -0.134 0.000 2.097 46 K HA -0.201 4.116 4.320 -0.004 0.000 0.206 46 K C 1.871 178.270 176.600 -0.334 0.000 1.049 46 K CA 1.528 57.719 56.287 -0.161 0.000 0.933 46 K CB 0.065 32.509 32.500 -0.094 0.000 0.717 46 K HN 0.340 nan 8.250 nan 0.000 0.442 47 E N -0.098 119.924 120.200 -0.296 0.000 2.216 47 E HA -0.062 4.286 4.350 -0.004 0.000 0.192 47 E C 1.581 177.897 176.600 -0.473 0.000 0.988 47 E CA 0.555 56.760 56.400 -0.324 0.000 0.834 47 E CB 0.220 29.885 29.700 -0.058 0.000 0.772 47 E HN 0.290 nan 8.360 nan 0.000 0.479 48 L N -0.388 120.591 121.223 -0.406 0.000 2.567 48 L HA 0.101 4.439 4.340 -0.004 0.000 0.225 48 L C -0.232 176.612 176.870 -0.043 0.000 1.119 48 L CA 0.134 54.845 54.840 -0.216 0.000 0.871 48 L CB -0.221 41.684 42.059 -0.256 0.000 1.036 48 L HN 0.244 nan 8.230 nan 0.000 0.459 49 H N -1.516 117.531 119.070 -0.037 0.000 2.820 49 H HA -0.155 4.399 4.556 -0.004 0.000 0.295 49 H C 0.094 175.426 175.328 0.006 0.000 1.187 49 H CA 0.042 56.085 56.048 -0.008 0.000 1.144 49 H CB -2.198 27.561 29.762 -0.005 0.000 1.354 49 H HN 0.208 nan 8.280 nan 0.000 0.395 50 L N 0.468 121.733 121.223 0.070 0.000 2.464 50 L HA 0.399 4.737 4.340 -0.004 0.000 0.264 50 L C 0.933 177.882 176.870 0.133 0.000 1.199 50 L CA -0.340 54.562 54.840 0.103 0.000 0.818 50 L CB 0.677 42.800 42.059 0.105 0.000 1.102 50 L HN 0.157 nan 8.230 nan 0.000 0.473 51 V N -0.643 119.339 119.914 0.114 0.000 2.876 51 V HA 0.471 4.589 4.120 -0.004 0.000 0.312 51 V C -0.577 175.464 176.094 -0.088 0.000 1.085 51 V CA -1.155 61.167 62.300 0.037 0.000 0.945 51 V CB 1.744 33.578 31.823 0.020 0.000 1.017 51 V HN 0.669 nan 8.190 nan 0.000 0.428 52 K N 2.438 122.693 120.400 -0.243 0.000 2.263 52 K HA 0.637 4.955 4.320 -0.004 0.000 0.282 52 K C -1.034 175.505 176.600 -0.101 0.000 1.089 52 K CA -0.423 55.602 56.287 -0.436 0.000 0.907 52 K CB 1.048 33.202 32.500 -0.577 0.000 1.148 52 K HN 0.751 nan 8.250 nan 0.000 0.470 53 V N 5.810 125.679 119.914 -0.074 0.000 2.398 53 V HA 0.326 4.444 4.120 -0.004 0.000 0.286 53 V C -2.218 173.818 176.094 -0.098 0.000 1.026 53 V CA -2.617 59.655 62.300 -0.047 0.000 0.868 53 V CB 0.984 32.779 31.823 -0.046 0.000 0.982 53 V HN 0.764 nan 8.190 nan 0.000 0.443 54 P HA 0.116 nan 4.420 nan 0.000 0.264 54 P C 0.300 177.449 177.300 -0.251 0.000 1.183 54 P CA 0.428 63.256 63.100 -0.454 0.000 0.763 54 P CB 0.327 31.793 31.700 -0.391 0.000 0.807 55 T N -0.499 113.911 114.554 -0.239 0.000 2.912 55 T HA 0.250 4.597 4.350 -0.004 0.000 0.280 55 T C 1.180 175.812 174.700 -0.113 0.000 0.989 55 T CA -0.654 61.369 62.100 -0.130 0.000 0.995 55 T CB 0.608 69.425 68.868 -0.085 0.000 1.077 55 T HN 0.163 nan 8.240 nan 0.000 0.531 56 N N 1.031 119.687 118.700 -0.073 0.000 2.396 56 N HA -0.061 4.677 4.740 -0.004 0.000 0.180 56 N C 0.993 176.470 175.510 -0.054 0.000 1.028 56 N CA 1.012 54.026 53.050 -0.060 0.000 0.893 56 N CB -0.506 37.956 38.487 -0.042 0.000 0.967 56 N HN 0.847 nan 8.380 nan 0.000 0.440 57 N N -0.546 118.124 118.700 -0.051 0.000 2.295 57 N HA 0.254 4.992 4.740 -0.004 0.000 0.221 57 N C 0.752 176.235 175.510 -0.044 0.000 1.129 57 N CA 0.258 53.285 53.050 -0.038 0.000 0.836 57 N CB 0.497 38.969 38.487 -0.024 0.000 1.040 57 N HN 0.027 nan 8.380 nan 0.000 0.494 58 G N -1.255 107.503 108.800 -0.071 0.000 2.136 58 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.242 58 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.242 58 G C -0.033 174.812 174.900 -0.090 0.000 0.989 58 G CA 0.368 45.421 45.100 -0.078 0.000 0.682 58 G HN 0.652 nan 8.290 nan 0.000 0.522 59 S N -1.743 113.885 115.700 -0.120 0.000 2.851 59 S HA 0.867 5.335 4.470 -0.004 0.000 0.317 59 S C -0.916 173.564 174.600 -0.199 0.000 1.144 59 S CA -0.707 57.450 58.200 -0.073 0.000 0.862 59 S CB 1.255 64.462 63.200 0.011 0.000 1.259 59 S HN 0.465 nan 8.310 nan 0.000 0.564 60 Y N 1.348 121.627 120.300 -0.036 0.000 2.446 60 Y HA 0.636 5.187 4.550 0.002 0.000 0.338 60 Y C 0.181 176.045 175.900 -0.061 0.000 1.055 60 Y CA -0.570 57.488 58.100 -0.070 0.000 1.101 60 Y CB 1.730 40.133 38.460 -0.096 0.000 1.221 60 Y HN 0.703 nan 8.280 nan 0.000 0.460 61 K N 1.319 121.749 120.400 0.050 0.000 2.527 61 K HA 0.415 4.733 4.320 -0.004 0.000 0.260 61 K C -2.058 174.523 176.600 -0.032 0.000 0.937 61 K CA -0.895 55.419 56.287 0.045 0.000 0.826 61 K CB 1.353 33.886 32.500 0.054 0.000 1.359 61 K HN 0.584 nan 8.250 nan 0.000 0.434 62 Y N 0.997 121.324 120.300 0.044 0.000 2.411 62 Y HA 0.245 4.791 4.550 -0.006 0.000 0.333 62 Y C 0.837 176.746 175.900 0.016 0.000 1.186 62 Y CA 0.984 59.100 58.100 0.025 0.000 1.381 62 Y CB 1.489 39.952 38.460 0.006 0.000 1.273 62 Y HN 0.746 nan 8.280 nan 0.000 0.546 63 S N 2.622 118.410 115.700 0.147 0.000 2.579 63 S HA 0.579 5.047 4.470 -0.004 0.000 0.272 63 S C -1.265 173.378 174.600 0.072 0.000 1.141 63 S CA -0.843 57.405 58.200 0.080 0.000 0.843 63 S CB 0.654 63.875 63.200 0.035 0.000 1.122 63 S HN 0.422 nan 8.310 nan 0.000 0.468 64 L N 0.000 121.252 121.223 0.049 0.000 2.949 64 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 64 L CA 0.000 54.865 54.840 0.041 0.000 0.813 64 L CB 0.000 42.076 42.059 0.028 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502