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 2zcz_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIES 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.723 174.600 0.205 0.000 1.055 7 S CA 0.000 58.285 58.200 0.142 0.000 1.107 7 S CB 0.000 63.291 63.200 0.152 0.000 0.593 8 D N 1.722 122.244 120.400 0.202 0.000 2.400 8 D HA 0.456 5.099 4.640 0.006 0.000 0.238 8 D C -0.079 176.387 176.300 0.278 0.000 1.157 8 D CA 0.851 54.964 54.000 0.188 0.000 0.889 8 D CB 0.265 41.179 40.800 0.190 0.000 1.199 8 D HN 0.418 nan 8.370 nan 0.000 0.436 9 F N -0.933 119.053 119.950 0.060 0.000 2.629 9 F HA 0.596 5.127 4.527 0.006 0.000 0.316 9 F C -0.918 174.839 175.800 -0.072 0.000 1.081 9 F CA -1.289 56.682 58.000 -0.049 0.000 0.954 9 F CB 0.926 39.898 39.000 -0.045 0.000 1.337 9 F HN 0.091 nan 8.300 nan 0.000 0.474 10 V N 0.234 120.154 119.914 0.009 0.000 2.680 10 V HA 0.847 4.971 4.120 0.006 0.000 0.309 10 V C -1.241 174.928 176.094 0.125 0.000 1.052 10 V CA -0.974 61.295 62.300 -0.052 0.000 0.908 10 V CB 1.203 32.948 31.823 -0.129 0.000 1.001 10 V HN 0.855 nan 8.190 nan 0.000 0.431 11 V N 5.887 125.858 119.914 0.096 0.000 2.370 11 V HA 0.569 4.693 4.120 0.006 0.000 0.283 11 V C -0.209 175.920 176.094 0.060 0.000 1.023 11 V CA -0.200 62.176 62.300 0.127 0.000 0.857 11 V CB 1.157 33.086 31.823 0.177 0.000 0.985 11 V HN 0.822 nan 8.190 nan 0.000 0.443 12 I N 4.970 125.575 120.570 0.057 0.000 2.418 12 I HA 0.471 4.645 4.170 0.006 0.000 0.287 12 I C -0.190 175.972 176.117 0.075 0.000 1.008 12 I CA -0.335 60.994 61.300 0.047 0.000 1.104 12 I CB 1.759 39.765 38.000 0.011 0.000 1.264 12 I HN 0.494 nan 8.210 nan 0.000 0.438 13 K N 5.788 126.262 120.400 0.123 0.000 2.307 13 K HA 0.760 5.083 4.320 0.006 0.000 0.263 13 K C -0.472 176.178 176.600 0.083 0.000 0.973 13 K CA -0.594 55.756 56.287 0.105 0.000 0.846 13 K CB 1.439 34.019 32.500 0.133 0.000 1.100 13 K HN 0.730 nan 8.250 nan 0.000 0.438 14 A N 5.261 128.107 122.820 0.044 0.000 2.524 14 A HA 0.156 4.480 4.320 0.006 0.000 0.250 14 A C 0.615 178.216 177.584 0.029 0.000 1.078 14 A CA -0.107 51.948 52.037 0.030 0.000 0.761 14 A CB -0.064 18.944 19.000 0.013 0.000 1.012 14 A HN 0.938 nan 8.150 nan 0.000 0.500 15 L N 1.519 122.761 121.223 0.033 0.000 2.640 15 L HA 0.216 4.559 4.340 0.006 0.000 0.230 15 L C 0.875 177.754 176.870 0.014 0.000 1.123 15 L CA 0.312 55.168 54.840 0.025 0.000 0.900 15 L CB -0.358 41.726 42.059 0.041 0.000 1.146 15 L HN 0.970 nan 8.230 nan 0.000 0.484 16 E N -1.910 118.297 120.200 0.011 0.000 2.445 16 E HA 0.257 4.610 4.350 0.006 0.000 0.279 16 E C -1.456 175.145 176.600 0.002 0.000 1.018 16 E CA -0.963 55.441 56.400 0.005 0.000 0.816 16 E CB 1.188 30.891 29.700 0.005 0.000 1.356 16 E HN -0.224 nan 8.360 nan 0.000 0.462 17 D N -0.017 120.383 120.400 -0.001 0.000 2.400 17 D HA 0.300 4.944 4.640 0.006 0.000 0.238 17 D C 0.946 177.243 176.300 -0.005 0.000 1.157 17 D CA 1.875 55.873 54.000 -0.003 0.000 0.889 17 D CB 0.903 41.701 40.800 -0.003 0.000 1.199 17 D HN 0.850 nan 8.370 nan 0.000 0.436 18 G N 0.336 109.130 108.800 -0.009 0.000 2.147 18 G HA2 -0.243 3.721 3.960 0.006 0.000 0.244 18 G HA3 -0.243 3.721 3.960 0.006 0.000 0.244 18 G C 0.336 175.224 174.900 -0.019 0.000 1.005 18 G CA 0.127 45.219 45.100 -0.014 0.000 0.713 18 G HN 0.466 nan 8.290 nan 0.000 0.515 19 V N 0.265 120.169 119.914 -0.017 0.000 2.740 19 V HA 0.311 4.435 4.120 0.006 0.000 0.303 19 V C 0.643 176.714 176.094 -0.040 0.000 1.054 19 V CA 0.362 62.648 62.300 -0.023 0.000 1.106 19 V CB 1.070 32.886 31.823 -0.013 0.000 0.957 19 V HN 0.520 nan 8.190 nan 0.000 0.486 20 N N 2.568 121.233 118.700 -0.058 0.000 2.314 20 N HA 0.604 5.347 4.740 0.006 0.000 0.294 20 N C -1.278 174.167 175.510 -0.109 0.000 1.029 20 N CA -0.620 52.376 53.050 -0.090 0.000 0.845 20 N CB 2.270 40.689 38.487 -0.113 0.000 1.321 20 N HN 0.383 nan 8.380 nan 0.000 0.481 21 V N 2.972 122.819 119.914 -0.110 0.000 2.384 21 V HA 0.469 4.592 4.120 0.006 0.000 0.287 21 V C -0.260 175.735 176.094 -0.166 0.000 1.020 21 V CA -0.562 61.669 62.300 -0.114 0.000 0.850 21 V CB 0.717 32.502 31.823 -0.064 0.000 0.987 21 V HN 0.601 nan 8.190 nan 0.000 0.436 22 I N 3.797 124.223 120.570 -0.240 0.000 2.406 22 I HA 0.619 4.792 4.170 0.006 0.000 0.290 22 I C 0.709 176.640 176.117 -0.309 0.000 0.999 22 I CA -0.378 60.698 61.300 -0.373 0.000 1.124 22 I CB 2.014 39.596 38.000 -0.696 0.000 1.289 22 I HN 0.692 nan 8.210 nan 0.000 0.441 23 G N 6.436 115.035 108.800 -0.335 0.000 2.332 23 G HA2 0.651 4.614 3.960 0.006 0.000 0.310 23 G HA3 0.651 4.614 3.960 0.006 0.000 0.310 23 G C -0.990 173.709 174.900 -0.335 0.000 1.123 23 G CA -0.340 44.563 45.100 -0.328 0.000 0.873 23 G HN 0.286 nan 8.290 nan 0.000 0.460 24 L N 1.643 122.880 121.223 0.024 0.000 2.325 24 L HA 0.446 4.790 4.340 0.006 0.000 0.278 24 L C 1.151 178.225 176.870 0.339 0.000 1.023 24 L CA -0.536 54.436 54.840 0.220 0.000 0.811 24 L CB 1.982 44.183 42.059 0.237 0.000 1.249 24 L HN 0.674 nan 8.230 nan 0.000 0.431 25 T N 0.018 114.793 114.554 0.368 0.000 2.901 25 T HA 0.275 4.629 4.350 0.006 0.000 0.301 25 T C 0.248 175.061 174.700 0.188 0.000 1.012 25 T CA -0.663 61.632 62.100 0.324 0.000 1.135 25 T CB 0.543 69.553 68.868 0.237 0.000 0.936 25 T HN 0.569 nan 8.240 nan 0.000 0.539 26 R N 1.527 122.108 120.500 0.134 0.000 2.490 26 R HA 0.533 4.877 4.340 0.006 0.000 0.280 26 R C 0.716 177.035 176.300 0.032 0.000 1.077 26 R CA 0.830 56.970 56.100 0.067 0.000 1.065 26 R CB -0.217 30.097 30.300 0.024 0.000 1.003 26 R HN 1.197 nan 8.270 nan 0.000 0.470 27 G N 1.218 110.032 108.800 0.023 0.000 2.331 27 G HA2 -0.050 3.914 3.960 0.006 0.000 0.479 27 G HA3 -0.050 3.914 3.960 0.006 0.000 0.479 27 G C 0.148 175.059 174.900 0.019 0.000 1.262 27 G CA -0.160 44.946 45.100 0.010 0.000 1.029 27 G HN 0.713 nan 8.290 nan 0.000 0.487 28 A N -0.826 122.002 122.820 0.013 0.000 1.933 28 A HA 0.207 4.531 4.320 0.006 0.000 0.218 28 A C 0.974 178.570 177.584 0.019 0.000 1.175 28 A CA 2.405 54.450 52.037 0.013 0.000 0.628 28 A CB -0.441 18.564 19.000 0.008 0.000 0.814 28 A HN 0.659 nan 8.150 nan 0.000 0.444 29 D N -0.264 120.152 120.400 0.026 0.000 2.225 29 D HA 0.477 5.121 4.640 0.006 0.000 0.249 29 D C -0.709 175.620 176.300 0.048 0.000 1.052 29 D CA 0.434 54.452 54.000 0.030 0.000 0.909 29 D CB 1.255 42.073 40.800 0.030 0.000 1.186 29 D HN 0.022 nan 8.370 nan 0.000 0.431 30 T N 1.870 116.450 114.554 0.043 0.000 2.906 30 T HA 0.538 4.891 4.350 0.006 0.000 0.302 30 T C -0.047 174.677 174.700 0.039 0.000 1.002 30 T CA -0.924 61.215 62.100 0.066 0.000 0.988 30 T CB 1.157 70.061 68.868 0.062 0.000 0.972 30 T HN 0.428 nan 8.240 nan 0.000 0.447 31 R N 1.113 121.661 120.500 0.080 0.000 2.764 31 R HA 0.692 5.036 4.340 0.006 0.000 0.270 31 R C -1.559 174.857 176.300 0.193 0.000 1.014 31 R CA -1.017 55.091 56.100 0.013 0.000 0.904 31 R CB 0.815 31.116 30.300 0.003 0.000 1.236 31 R HN 0.182 nan 8.270 nan 0.000 0.466 32 F N 2.308 122.276 119.950 0.030 0.000 2.467 32 F HA 0.206 4.736 4.527 0.006 0.000 0.362 32 F C 1.343 177.157 175.800 0.023 0.000 1.090 32 F CA -0.628 57.359 58.000 -0.022 0.000 1.202 32 F CB 0.648 39.620 39.000 -0.046 0.000 1.113 32 F HN 0.805 nan 8.300 nan 0.000 0.541 33 H N -0.775 118.451 119.070 0.259 0.000 2.740 33 H HA 0.268 4.827 4.556 0.006 0.000 0.265 33 H C -0.355 175.100 175.328 0.211 0.000 0.978 33 H CA 0.180 56.342 56.048 0.190 0.000 1.198 33 H CB 0.137 29.995 29.762 0.161 0.000 1.467 33 H HN 0.585 nan 8.280 nan 0.000 0.511 34 H N -0.415 118.553 119.070 -0.170 0.000 3.112 34 H HA 0.467 5.026 4.556 0.006 0.000 0.347 34 H C -1.701 173.536 175.328 -0.150 0.000 1.188 34 H CA -0.643 55.363 56.048 -0.069 0.000 1.240 34 H CB 1.895 31.672 29.762 0.025 0.000 1.920 34 H HN 0.166 nan 8.280 nan 0.000 0.535 35 S N 3.425 118.695 115.700 -0.718 0.000 2.659 35 S HA 0.352 4.825 4.470 0.006 0.000 0.312 35 S C -1.091 173.157 174.600 -0.585 0.000 1.114 35 S CA -0.699 57.197 58.200 -0.506 0.000 1.063 35 S CB 0.897 63.918 63.200 -0.298 0.000 0.996 35 S HN 0.616 nan 8.310 nan 0.000 0.478 36 E N 3.585 123.618 120.200 -0.280 0.000 2.146 36 E HA 0.296 4.650 4.350 0.006 0.000 0.282 36 E C -0.489 176.068 176.600 -0.072 0.000 0.989 36 E CA -0.443 55.912 56.400 -0.075 0.000 0.799 36 E CB 0.844 30.610 29.700 0.109 0.000 1.088 36 E HN 0.578 nan 8.360 nan 0.000 0.397 37 K N 5.120 125.486 120.400 -0.057 0.000 2.249 37 K HA 0.293 4.616 4.320 0.006 0.000 0.280 37 K C -0.913 175.676 176.600 -0.018 0.000 1.033 37 K CA -0.399 55.863 56.287 -0.042 0.000 0.946 37 K CB 0.456 32.933 32.500 -0.038 0.000 1.005 37 K HN 0.578 nan 8.250 nan 0.000 0.469 38 L N 3.794 125.007 121.223 -0.017 0.000 2.362 38 L HA 0.333 4.677 4.340 0.006 0.000 0.275 38 L C -0.342 176.524 176.870 -0.006 0.000 0.998 38 L CA -1.027 53.809 54.840 -0.007 0.000 0.820 38 L CB 1.883 43.940 42.059 -0.003 0.000 1.270 38 L HN 0.666 nan 8.230 nan 0.000 0.415 39 D N 1.772 122.170 120.400 -0.003 0.000 2.388 39 D HA 0.155 4.799 4.640 0.006 0.000 0.254 39 D C -0.125 176.175 176.300 -0.000 0.000 1.111 39 D CA -0.550 53.449 54.000 -0.003 0.000 0.993 39 D CB 1.387 42.186 40.800 -0.003 0.000 1.118 39 D HN 0.280 nan 8.370 nan 0.000 0.502 40 K N -0.037 120.362 120.400 -0.001 0.000 2.491 40 K HA 0.117 4.441 4.320 0.006 0.000 0.279 40 K C 0.883 177.483 176.600 -0.001 0.000 1.026 40 K CA 1.008 57.296 56.287 0.000 0.000 1.070 40 K CB -0.097 32.403 32.500 -0.001 0.000 0.887 40 K HN 0.622 nan 8.250 nan 0.000 0.481 41 G N 2.899 111.699 108.800 0.000 0.000 2.241 41 G HA2 -0.260 3.703 3.960 0.006 0.000 0.244 41 G HA3 -0.260 3.703 3.960 0.006 0.000 0.244 41 G C -0.140 174.760 174.900 0.001 0.000 0.998 41 G CA 0.179 45.277 45.100 -0.004 0.000 0.621 41 G HN 0.675 nan 8.290 nan 0.000 0.519 42 E N -0.219 119.983 120.200 0.004 0.000 2.373 42 E HA 0.536 4.889 4.350 0.006 0.000 0.263 42 E C -0.302 176.306 176.600 0.014 0.000 1.073 42 E CA -0.293 56.110 56.400 0.006 0.000 0.894 42 E CB 1.983 31.685 29.700 0.004 0.000 1.008 42 E HN 0.133 nan 8.360 nan 0.000 0.420 43 V N 3.070 122.993 119.914 0.014 0.000 2.588 43 V HA 0.333 4.457 4.120 0.006 0.000 0.304 43 V C -0.960 175.144 176.094 0.017 0.000 1.042 43 V CA -0.806 61.509 62.300 0.025 0.000 0.877 43 V CB 1.708 33.548 31.823 0.028 0.000 0.996 43 V HN 0.413 nan 8.190 nan 0.000 0.425 44 L N 6.088 127.323 121.223 0.021 0.000 2.362 44 L HA 0.726 5.069 4.340 0.006 0.000 0.275 44 L C -0.953 175.929 176.870 0.020 0.000 0.998 44 L CA 0.003 54.849 54.840 0.010 0.000 0.820 44 L CB 1.650 43.712 42.059 0.005 0.000 1.270 44 L HN 0.577 nan 8.230 nan 0.000 0.415 45 I N 5.306 125.879 120.570 0.004 0.000 2.354 45 I HA 0.724 4.898 4.170 0.006 0.000 0.286 45 I C -0.201 175.909 176.117 -0.012 0.000 1.007 45 I CA -0.145 61.164 61.300 0.015 0.000 1.167 45 I CB 1.604 39.565 38.000 -0.064 0.000 1.320 45 I HN 0.693 nan 8.210 nan 0.000 0.458 46 A N 5.936 128.769 122.820 0.022 0.000 2.356 46 A HA 0.685 5.008 4.320 0.006 0.000 0.310 46 A C -0.583 176.976 177.584 -0.042 0.000 1.075 46 A CA -0.627 51.389 52.037 -0.036 0.000 0.746 46 A CB 1.050 20.002 19.000 -0.080 0.000 1.221 46 A HN 0.657 nan 8.150 nan 0.000 0.443 47 Q N 0.612 120.393 119.800 -0.031 0.000 2.312 47 Q HA 0.449 4.792 4.340 0.006 0.000 0.236 47 Q C -1.143 174.774 176.000 -0.139 0.000 0.965 47 Q CA -0.181 55.622 55.803 -0.000 0.000 0.894 47 Q CB 0.976 29.755 28.738 0.069 0.000 1.225 47 Q HN 0.655 nan 8.270 nan 0.000 0.478 48 F N 0.823 120.827 119.950 0.091 0.000 2.429 48 F HA 0.223 4.753 4.527 0.005 0.000 0.348 48 F C 1.011 176.852 175.800 0.069 0.000 1.109 48 F CA 0.109 58.153 58.000 0.073 0.000 1.232 48 F CB 0.988 40.017 39.000 0.048 0.000 1.157 48 F HN 0.497 nan 8.300 nan 0.000 0.564 49 T N -1.952 112.755 114.554 0.255 0.000 2.696 49 T HA 0.265 4.618 4.350 0.006 0.000 0.291 49 T C 0.740 175.504 174.700 0.107 0.000 1.095 49 T CA -0.743 61.451 62.100 0.157 0.000 1.026 49 T CB 1.299 70.253 68.868 0.144 0.000 1.390 49 T HN 0.616 nan 8.240 nan 0.000 0.513 50 E N -0.381 119.848 120.200 0.049 0.000 2.171 50 E HA -0.244 4.110 4.350 0.006 0.000 0.197 50 E C 1.259 177.700 176.600 -0.264 0.000 0.997 50 E CA 1.731 58.067 56.400 -0.107 0.000 0.810 50 E CB -0.166 29.435 29.700 -0.165 0.000 0.738 50 E HN 0.735 nan 8.360 nan 0.000 0.467 51 H N -1.834 117.235 119.070 -0.001 0.000 2.648 51 H HA 0.221 4.780 4.556 0.006 0.000 0.265 51 H C -0.405 174.935 175.328 0.020 0.000 0.961 51 H CA 0.714 56.722 56.048 -0.068 0.000 1.185 51 H CB 1.092 30.721 29.762 -0.222 0.000 1.449 51 H HN -0.117 nan 8.280 nan 0.000 0.523 52 T N -0.091 114.596 114.554 0.222 0.000 2.864 52 T HA 0.219 4.572 4.350 0.006 0.000 0.299 52 T C 0.408 175.324 174.700 0.360 0.000 1.011 52 T CA -0.477 61.832 62.100 0.348 0.000 0.975 52 T CB 1.316 70.402 68.868 0.364 0.000 0.962 52 T HN 0.272 nan 8.240 nan 0.000 0.448 53 S N 0.901 116.793 115.700 0.320 0.000 2.603 53 S HA 0.662 5.136 4.470 0.006 0.000 0.232 53 S C 0.438 175.209 174.600 0.285 0.000 1.016 53 S CA -0.341 58.019 58.200 0.266 0.000 0.976 53 S CB 0.509 63.769 63.200 0.101 0.000 0.921 53 S HN 0.876 nan 8.310 nan 0.000 0.516 54 A N 0.859 123.910 122.820 0.386 0.000 2.547 54 A HA 0.781 5.104 4.320 0.006 0.000 0.297 54 A C -1.411 176.331 177.584 0.263 0.000 1.056 54 A CA -0.694 51.559 52.037 0.360 0.000 0.688 54 A CB 1.049 20.166 19.000 0.193 0.000 1.282 54 A HN 0.379 nan 8.150 nan 0.000 0.400 55 I N 1.358 122.050 120.570 0.204 0.000 2.498 55 I HA 0.447 4.620 4.170 0.006 0.000 0.290 55 I C -0.190 175.920 176.117 -0.011 0.000 1.032 55 I CA -0.441 60.867 61.300 0.013 0.000 1.073 55 I CB 2.279 40.210 38.000 -0.114 0.000 1.251 55 I HN 0.685 nan 8.210 nan 0.000 0.426 56 K N 5.533 125.876 120.400 -0.096 0.000 2.221 56 K HA 0.739 5.062 4.320 0.006 0.000 0.258 56 K C -1.586 174.935 176.600 -0.131 0.000 0.944 56 K CA -0.553 55.669 56.287 -0.108 0.000 0.823 56 K CB 1.934 34.328 32.500 -0.177 0.000 1.113 56 K HN 0.390 nan 8.250 nan 0.000 0.431 57 V N 4.963 124.827 119.914 -0.083 0.000 2.409 57 V HA 0.473 4.596 4.120 0.006 0.000 0.291 57 V C -0.561 175.497 176.094 -0.059 0.000 1.020 57 V CA -0.824 61.433 62.300 -0.072 0.000 0.848 57 V CB 1.479 33.274 31.823 -0.048 0.000 0.990 57 V HN 0.771 nan 8.190 nan 0.000 0.430 58 R N 3.070 123.531 120.500 -0.065 0.000 2.480 58 R HA 0.779 5.122 4.340 0.006 0.000 0.306 58 R C 0.209 176.491 176.300 -0.031 0.000 0.958 58 R CA -0.184 55.889 56.100 -0.044 0.000 0.861 58 R CB 2.050 32.318 30.300 -0.054 0.000 1.171 58 R HN 1.116 nan 8.270 nan 0.000 0.445 59 G N 1.896 110.686 108.800 -0.016 0.000 2.555 59 G HA2 -0.188 3.775 3.960 0.006 0.000 0.686 59 G HA3 -0.188 3.775 3.960 0.006 0.000 0.686 59 G C -1.252 173.648 174.900 -0.000 0.000 1.275 59 G CA -1.000 44.096 45.100 -0.008 0.000 0.871 59 G HN 0.518 nan 8.290 nan 0.000 0.603 60 K N 0.260 120.664 120.400 0.007 0.000 2.383 60 K HA 0.610 4.934 4.320 0.006 0.000 0.286 60 K C 0.337 176.954 176.600 0.029 0.000 1.051 60 K CA 0.444 56.742 56.287 0.018 0.000 0.974 60 K CB 0.220 32.731 32.500 0.019 0.000 0.968 60 K HN 1.561 nan 8.250 nan 0.000 0.475 61 A N 4.211 127.055 122.820 0.040 0.000 2.587 61 A HA 0.355 4.678 4.320 0.006 0.000 0.293 61 A C -2.166 175.482 177.584 0.105 0.000 1.087 61 A CA -0.746 51.328 52.037 0.062 0.000 0.692 61 A CB 0.898 19.916 19.000 0.030 0.000 1.291 61 A HN 0.744 nan 8.150 nan 0.000 0.407 62 Y N 1.444 121.743 120.300 -0.001 0.000 2.328 62 Y HA 0.735 5.288 4.550 0.004 0.000 0.337 62 Y C -0.948 174.954 175.900 0.003 0.000 0.966 62 Y CA -0.638 57.464 58.100 0.003 0.000 1.136 62 Y CB 0.872 39.334 38.460 0.004 0.000 1.170 62 Y HN 0.533 nan 8.280 nan 0.000 0.470 63 I N 6.435 126.771 120.570 -0.390 0.000 2.465 63 I HA 0.348 4.522 4.170 0.006 0.000 0.291 63 I C -0.997 174.898 176.117 -0.370 0.000 1.014 63 I CA -0.765 60.385 61.300 -0.250 0.000 1.093 63 I CB 2.033 39.950 38.000 -0.138 0.000 1.267 63 I HN 0.558 nan 8.210 nan 0.000 0.431 64 Q N 4.429 124.103 119.800 -0.211 0.000 2.333 64 Q HA 0.586 4.929 4.340 0.006 0.000 0.267 64 Q C -0.400 175.511 176.000 -0.149 0.000 1.012 64 Q CA -0.727 54.975 55.803 -0.169 0.000 0.824 64 Q CB 2.708 31.407 28.738 -0.065 0.000 1.290 64 Q HN 0.771 nan 8.270 nan 0.000 0.449 65 T N -2.293 112.160 114.554 -0.169 0.000 2.773 65 T HA 0.367 4.720 4.350 0.006 0.000 0.278 65 T C 0.669 175.210 174.700 -0.266 0.000 1.011 65 T CA -0.854 61.100 62.100 -0.244 0.000 1.014 65 T CB 1.348 70.088 68.868 -0.214 0.000 1.293 65 T HN 0.658 nan 8.240 nan 0.000 0.554 66 R N -0.590 119.687 120.500 -0.372 0.000 2.193 66 R HA -0.111 4.233 4.340 0.006 0.000 0.229 66 R C 1.441 177.644 176.300 -0.163 0.000 1.110 66 R CA 1.405 57.326 56.100 -0.299 0.000 0.988 66 R CB -0.410 29.690 30.300 -0.333 0.000 0.871 66 R HN 0.665 nan 8.270 nan 0.000 0.458 67 H N -1.192 117.837 119.070 -0.068 0.000 2.548 67 H HA 0.297 4.855 4.556 0.003 0.000 0.265 67 H C 1.041 176.339 175.328 -0.051 0.000 0.969 67 H CA 0.835 56.852 56.048 -0.050 0.000 1.155 67 H CB 0.645 30.381 29.762 -0.042 0.000 1.394 67 H HN 0.479 nan 8.280 nan 0.000 0.570 68 G N -0.452 108.359 108.800 0.018 0.000 2.280 68 G HA2 -0.075 3.889 3.960 0.006 0.000 0.277 68 G HA3 -0.075 3.889 3.960 0.006 0.000 0.277 68 G C -1.442 173.416 174.900 -0.070 0.000 1.288 68 G CA -0.365 44.727 45.100 -0.013 0.000 1.075 68 G HN 0.107 nan 8.290 nan 0.000 0.480 69 V N 0.510 120.370 119.914 -0.090 0.000 2.547 69 V HA 0.744 4.867 4.120 0.006 0.000 0.299 69 V C -0.302 175.685 176.094 -0.178 0.000 1.040 69 V CA -0.382 61.794 62.300 -0.206 0.000 0.913 69 V CB 1.517 33.225 31.823 -0.192 0.000 0.992 69 V HN 1.053 nan 8.190 nan 0.000 0.449 70 I N 3.836 124.255 120.570 -0.252 0.000 2.468 70 I HA 0.507 4.680 4.170 0.006 0.000 0.285 70 I C -0.584 175.415 176.117 -0.197 0.000 1.039 70 I CA -0.113 61.090 61.300 -0.162 0.000 1.074 70 I CB 1.654 39.603 38.000 -0.085 0.000 1.228 70 I HN 0.807 nan 8.210 nan 0.000 0.436 71 E N 6.297 126.447 120.200 -0.083 0.000 2.191 71 E HA 0.777 5.130 4.350 0.006 0.000 0.263 71 E C -1.053 175.582 176.600 0.058 0.000 0.881 71 E CA -0.240 56.190 56.400 0.050 0.000 0.757 71 E CB 1.111 30.960 29.700 0.249 0.000 1.147 71 E HN 0.747 nan 8.360 nan 0.000 0.414 72 S N 0.000 115.736 115.700 0.060 0.000 2.498 72 S HA 0.000 4.474 4.470 0.006 0.000 0.327 72 S CA 0.000 58.226 58.200 0.043 0.000 1.107 72 S CB 0.000 63.218 63.200 0.030 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517