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 3bbo_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MAKGKDVRVK VILECTGCVR KSVNKGSRGV SRYITQKNRH NTPSRLELRK DATA SEQUENCE FCPYCYKHTI HGEIK 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 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.380 55.300 0.134 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 A N 3.556 126.404 122.820 0.047 0.000 2.561 2 A HA 0.178 4.498 4.320 -0.000 0.000 0.251 2 A C -0.234 177.363 177.584 0.022 0.000 1.062 2 A CA 0.493 52.547 52.037 0.029 0.000 0.761 2 A CB -0.022 18.990 19.000 0.020 0.000 0.986 2 A HN 0.676 nan 8.150 nan 0.000 0.510 3 K N 2.157 122.568 120.400 0.019 0.000 2.270 3 K HA 0.523 4.843 4.320 -0.000 0.000 0.276 3 K C 0.374 176.978 176.600 0.008 0.000 1.023 3 K CA 0.668 56.962 56.287 0.013 0.000 0.955 3 K CB 0.515 33.022 32.500 0.012 0.000 0.975 3 K HN 1.346 nan 8.250 nan 0.000 0.471 4 G N 2.116 110.918 108.800 0.005 0.000 2.361 4 G HA2 0.016 3.976 3.960 -0.000 0.000 0.305 4 G HA3 0.016 3.976 3.960 -0.000 0.000 0.305 4 G C -1.795 173.105 174.900 0.001 0.000 1.367 4 G CA -1.060 44.042 45.100 0.003 0.000 0.951 4 G HN 0.414 nan 8.290 nan 0.000 0.615 5 K N 1.431 121.831 120.400 0.000 0.000 2.127 5 K HA 0.495 4.815 4.320 -0.000 0.000 0.261 5 K C 0.236 176.836 176.600 -0.001 0.000 1.129 5 K CA 0.244 56.531 56.287 -0.001 0.000 0.993 5 K CB 0.909 33.409 32.500 -0.001 0.000 1.410 5 K HN 0.589 nan 8.250 nan 0.000 0.380 6 D N 0.492 120.891 120.400 -0.001 0.000 2.128 6 D HA 0.015 4.655 4.640 -0.000 0.000 0.071 6 D C -1.065 175.233 176.300 -0.002 0.000 1.462 6 D CA 0.154 54.154 54.000 -0.001 0.000 1.109 6 D CB 0.688 41.488 40.800 0.001 0.000 2.816 6 D HN 0.031 nan 8.370 nan 0.000 0.199 7 V N 3.927 123.839 119.914 -0.002 0.000 2.443 7 V HA 0.409 4.529 4.120 -0.000 0.000 0.272 7 V C -0.022 176.068 176.094 -0.006 0.000 1.002 7 V CA -0.600 61.697 62.300 -0.005 0.000 0.840 7 V CB 1.213 33.033 31.823 -0.004 0.000 1.042 7 V HN 0.295 nan 8.190 nan 0.000 0.446 8 R N 2.866 123.360 120.500 -0.009 0.000 2.875 8 R HA 0.956 5.296 4.340 -0.000 0.000 0.251 8 R C -1.343 174.943 176.300 -0.022 0.000 1.123 8 R CA -0.943 55.150 56.100 -0.012 0.000 1.064 8 R CB 2.540 32.835 30.300 -0.008 0.000 1.205 8 R HN 0.311 nan 8.270 nan 0.000 0.503 9 V N 1.003 120.899 119.914 -0.030 0.000 2.903 9 V HA 0.222 4.342 4.120 -0.000 0.000 0.289 9 V C -1.734 174.332 176.094 -0.046 0.000 1.355 9 V CA -1.057 61.218 62.300 -0.042 0.000 0.953 9 V CB 2.235 34.022 31.823 -0.061 0.000 1.102 9 V HN 0.755 nan 8.190 nan 0.000 0.435 10 K N 4.566 124.943 120.400 -0.038 0.000 2.382 10 K HA 0.306 4.626 4.320 -0.000 0.000 0.286 10 K C -0.102 176.471 176.600 -0.046 0.000 1.062 10 K CA 0.088 56.354 56.287 -0.034 0.000 1.000 10 K CB 0.876 33.359 32.500 -0.028 0.000 0.954 10 K HN 0.521 nan 8.250 nan 0.000 0.470 11 V N 5.738 125.627 119.914 -0.043 0.000 2.180 11 V HA 0.039 4.159 4.120 -0.000 0.000 0.238 11 V C 0.340 176.417 176.094 -0.028 0.000 1.337 11 V CA 0.001 62.272 62.300 -0.049 0.000 1.338 11 V CB -1.202 30.615 31.823 -0.011 0.000 1.431 11 V HN 0.630 nan 8.190 nan 0.000 0.498 12 I N 4.551 125.101 120.570 -0.034 0.000 2.355 12 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 12 I C -0.522 175.581 176.117 -0.023 0.000 0.999 12 I CA -0.371 60.913 61.300 -0.026 0.000 1.163 12 I CB 0.893 38.876 38.000 -0.029 0.000 1.316 12 I HN 0.238 nan 8.210 nan 0.000 0.454 13 L N 6.662 127.876 121.223 -0.015 0.000 2.664 13 L HA 0.640 4.980 4.340 -0.000 0.000 0.253 13 L C 0.124 176.990 176.870 -0.006 0.000 1.293 13 L CA -0.582 54.253 54.840 -0.008 0.000 1.280 13 L CB 0.700 42.761 42.059 0.003 0.000 1.993 13 L HN 0.582 nan 8.230 nan 0.000 0.577 14 E N -1.322 118.879 120.200 0.003 0.000 2.446 14 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 14 E C -1.571 175.041 176.600 0.021 0.000 0.955 14 E CA -0.539 55.867 56.400 0.009 0.000 0.842 14 E CB 2.127 31.836 29.700 0.014 0.000 1.504 14 E HN 0.374 nan 8.360 nan 0.000 0.438 15 C N 1.502 120.825 119.300 0.039 0.000 3.384 15 C HA 0.292 4.752 4.460 -0.000 0.000 0.294 15 C C -0.243 174.781 174.990 0.058 0.000 1.062 15 C CA -0.675 58.384 59.018 0.069 0.000 1.325 15 C CB 0.059 27.860 27.740 0.102 0.000 1.793 15 C HN 0.538 nan 8.230 nan 0.000 0.563 16 T N 1.678 116.226 114.554 -0.010 0.000 2.907 16 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 16 T C 0.923 175.517 174.700 -0.177 0.000 1.017 16 T CA 0.274 62.316 62.100 -0.096 0.000 1.118 16 T CB 1.089 69.926 68.868 -0.051 0.000 0.948 16 T HN 0.797 nan 8.240 nan 0.000 0.531 17 G N 0.361 108.938 108.800 -0.372 0.000 2.544 17 G HA2 0.253 4.213 3.960 -0.000 0.000 0.242 17 G HA3 0.253 4.213 3.960 -0.000 0.000 0.242 17 G C 0.440 175.276 174.900 -0.107 0.000 1.247 17 G CA -0.626 44.291 45.100 -0.306 0.000 0.840 17 G HN 0.987 nan 8.290 nan 0.000 0.578 18 C N 2.614 121.889 119.300 -0.042 0.000 2.596 18 C HA 0.196 4.656 4.460 -0.000 0.000 0.414 18 C C 1.784 176.755 174.990 -0.032 0.000 1.396 18 C CA 0.435 59.440 59.018 -0.022 0.000 1.698 18 C CB -1.340 26.399 27.740 -0.002 0.000 2.572 18 C HN 1.964 nan 8.230 nan 0.000 0.604 19 V N 3.868 123.766 119.914 -0.027 0.000 4.482 19 V HA -0.216 3.904 4.120 -0.000 0.000 0.232 19 V C 0.234 176.310 176.094 -0.030 0.000 0.583 19 V CA 1.975 64.260 62.300 -0.026 0.000 0.816 19 V CB -2.699 29.109 31.823 -0.025 0.000 0.795 19 V HN 1.023 nan 8.190 nan 0.000 1.066 20 R N 0.113 120.591 120.500 -0.036 0.000 2.962 20 R HA 0.886 5.226 4.340 -0.000 0.000 0.256 20 R C -0.248 176.036 176.300 -0.027 0.000 1.199 20 R CA -0.544 55.539 56.100 -0.029 0.000 1.012 20 R CB 1.417 31.694 30.300 -0.038 0.000 1.289 20 R HN 0.479 nan 8.270 nan 0.000 0.462 21 K N -0.239 120.159 120.400 -0.003 0.000 1.944 21 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 21 K C -0.687 175.932 176.600 0.032 0.000 0.834 21 K CA -0.550 55.738 56.287 0.003 0.000 0.691 21 K CB 0.053 32.562 32.500 0.016 0.000 1.738 21 K HN 0.609 nan 8.250 nan 0.000 0.540 22 S N -1.295 114.427 115.700 0.037 0.000 3.760 22 S HA -0.179 4.291 4.470 -0.000 0.000 0.734 22 S C 0.386 175.032 174.600 0.076 0.000 1.581 22 S CA 0.360 58.589 58.200 0.048 0.000 1.575 22 S CB -1.081 62.205 63.200 0.144 0.000 0.391 22 S HN 1.626 nan 8.310 nan 0.000 0.901 23 V N 1.038 120.990 119.914 0.063 0.000 3.473 23 V HA -0.256 3.864 4.120 -0.000 0.000 0.186 23 V C 0.120 176.342 176.094 0.214 0.000 0.493 23 V CA 2.517 64.907 62.300 0.151 0.000 1.050 23 V CB -1.457 30.590 31.823 0.374 0.000 1.180 23 V HN 1.067 nan 8.190 nan 0.000 1.120 24 N N 0.345 119.115 118.700 0.115 0.000 2.815 24 N HA 0.297 5.037 4.740 -0.000 0.000 0.253 24 N C -1.767 173.773 175.510 0.051 0.000 1.202 24 N CA -0.731 52.375 53.050 0.094 0.000 0.925 24 N CB 1.817 40.338 38.487 0.056 0.000 1.622 24 N HN 0.158 nan 8.380 nan 0.000 0.497 25 K N 0.646 121.073 120.400 0.046 0.000 2.267 25 K HA 0.698 5.018 4.320 -0.000 0.000 0.246 25 K C -0.676 175.933 176.600 0.015 0.000 0.954 25 K CA -0.539 55.764 56.287 0.026 0.000 0.824 25 K CB 1.422 33.940 32.500 0.030 0.000 1.167 25 K HN 0.652 nan 8.250 nan 0.000 0.431 26 G N 1.283 110.088 108.800 0.008 0.000 2.675 26 G HA2 0.562 4.522 3.960 -0.000 0.000 0.297 26 G HA3 0.562 4.522 3.960 -0.000 0.000 0.297 26 G C -0.830 174.072 174.900 0.002 0.000 1.399 26 G CA -0.144 44.958 45.100 0.004 0.000 0.981 26 G HN 0.517 nan 8.290 nan 0.000 0.519 27 S N 0.923 116.624 115.700 0.002 0.000 2.873 27 S HA 0.419 4.889 4.470 -0.000 0.000 0.303 27 S C 1.231 175.830 174.600 -0.002 0.000 1.222 27 S CA -0.838 57.362 58.200 -0.000 0.000 0.923 27 S CB 1.415 64.615 63.200 0.000 0.000 1.286 27 S HN 0.575 nan 8.310 nan 0.000 0.571 28 R N 0.478 120.976 120.500 -0.003 0.000 2.055 28 R HA 0.126 4.465 4.340 -0.000 0.000 0.228 28 R C 0.723 177.019 176.300 -0.007 0.000 1.143 28 R CA 1.500 57.597 56.100 -0.005 0.000 0.945 28 R CB -0.604 29.692 30.300 -0.005 0.000 0.841 28 R HN 0.661 nan 8.270 nan 0.000 0.429 29 G N 1.104 109.899 108.800 -0.008 0.000 4.713 29 G HA2 0.435 4.395 3.960 -0.000 0.000 0.318 29 G HA3 0.435 4.395 3.960 -0.000 0.000 0.318 29 G C -1.676 173.219 174.900 -0.008 0.000 1.435 29 G CA -0.343 44.751 45.100 -0.011 0.000 0.965 29 G HN 0.143 nan 8.290 nan 0.000 0.542 30 V N 1.023 120.934 119.914 -0.005 0.000 3.001 30 V HA 0.897 5.017 4.120 -0.000 0.000 0.314 30 V C -0.219 175.876 176.094 0.001 0.000 1.099 30 V CA -0.433 61.867 62.300 -0.000 0.000 0.989 30 V CB 2.512 34.338 31.823 0.005 0.000 1.040 30 V HN 0.732 nan 8.190 nan 0.000 0.434 31 S N 4.700 120.402 115.700 0.004 0.000 2.607 31 S HA 0.708 5.178 4.470 -0.000 0.000 0.303 31 S C -0.156 174.456 174.600 0.021 0.000 1.086 31 S CA -0.881 57.321 58.200 0.003 0.000 0.995 31 S CB 1.646 64.840 63.200 -0.011 0.000 1.084 31 S HN 1.116 nan 8.310 nan 0.000 0.507 32 R N 0.023 120.537 120.500 0.023 0.000 2.896 32 R HA 0.174 4.514 4.340 -0.000 0.000 0.283 32 R C 0.759 177.113 176.300 0.090 0.000 1.201 32 R CA -0.465 55.671 56.100 0.060 0.000 1.178 32 R CB -0.329 30.003 30.300 0.053 0.000 1.152 32 R HN 0.731 nan 8.270 nan 0.000 0.590 33 Y N -0.062 120.240 120.300 0.004 0.000 2.314 33 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 33 Y C 1.684 177.565 175.900 -0.031 0.000 1.129 33 Y CA 1.238 59.342 58.100 0.008 0.000 1.201 33 Y CB 0.243 38.738 38.460 0.059 0.000 0.999 33 Y HN 0.443 nan 8.280 nan 0.000 0.541 34 I N 0.592 121.060 120.570 -0.169 0.000 3.419 34 I HA -0.062 4.108 4.170 -0.000 0.000 0.286 34 I C 0.497 176.488 176.117 -0.209 0.000 1.268 34 I CA 1.316 62.433 61.300 -0.305 0.000 1.414 34 I CB -2.040 35.733 38.000 -0.377 0.000 1.074 34 I HN 0.328 nan 8.210 nan 0.000 0.457 35 T N 0.829 115.306 114.554 -0.129 0.000 2.713 35 T HA -0.254 4.096 4.350 -0.000 0.000 0.482 35 T C -0.061 174.587 174.700 -0.086 0.000 0.789 35 T CA 0.250 62.297 62.100 -0.088 0.000 2.526 35 T CB -1.710 67.104 68.868 -0.091 0.000 1.658 35 T HN 0.414 nan 8.240 nan 0.000 0.523 36 Q N 1.233 120.992 119.800 -0.069 0.000 2.259 36 Q HA 0.609 4.949 4.340 -0.000 0.000 0.246 36 Q C -0.256 175.721 176.000 -0.038 0.000 0.920 36 Q CA -0.436 55.332 55.803 -0.059 0.000 0.895 36 Q CB 1.252 29.959 28.738 -0.052 0.000 1.220 36 Q HN 0.722 nan 8.270 nan 0.000 0.439 37 K N 3.944 124.324 120.400 -0.033 0.000 2.559 37 K HA 0.370 4.690 4.320 -0.000 0.000 0.249 37 K C -0.815 175.780 176.600 -0.008 0.000 0.958 37 K CA -0.595 55.680 56.287 -0.021 0.000 0.901 37 K CB 0.585 33.071 32.500 -0.024 0.000 1.124 37 K HN 0.734 nan 8.250 nan 0.000 0.437 38 N N 1.880 120.583 118.700 0.005 0.000 2.374 38 N HA 0.246 4.986 4.740 -0.000 0.000 0.284 38 N C 0.687 176.218 175.510 0.035 0.000 1.280 38 N CA -0.299 52.764 53.050 0.021 0.000 0.963 38 N CB 0.515 39.024 38.487 0.036 0.000 1.141 38 N HN 0.497 nan 8.380 nan 0.000 0.565 39 R N -0.693 119.837 120.500 0.049 0.000 2.279 39 R HA 0.042 4.382 4.340 -0.000 0.000 0.195 39 R C 0.573 176.949 176.300 0.128 0.000 0.905 39 R CA 0.071 56.207 56.100 0.059 0.000 1.044 39 R CB -0.977 29.340 30.300 0.029 0.000 1.056 39 R HN 0.765 nan 8.270 nan 0.000 0.535 40 H N 0.830 119.897 119.070 -0.006 0.000 4.080 40 H HA -0.293 4.263 4.556 -0.000 0.000 0.083 40 H C 1.363 176.689 175.328 -0.004 0.000 0.599 40 H CA 2.308 58.353 56.048 -0.004 0.000 1.322 40 H CB -1.260 28.499 29.762 -0.005 0.000 1.340 40 H HN 0.185 nan 8.280 nan 0.000 0.865 41 N N 0.638 119.275 118.700 -0.106 0.000 2.025 41 N HA -0.082 4.657 4.740 -0.000 0.000 0.194 41 N C 0.300 175.750 175.510 -0.100 0.000 1.044 41 N CA 1.767 54.725 53.050 -0.153 0.000 0.851 41 N CB -0.701 37.772 38.487 -0.023 0.000 1.036 41 N HN 0.582 nan 8.380 nan 0.000 0.422 42 T N 3.752 118.282 114.554 -0.040 0.000 2.934 42 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 42 T C -2.349 172.329 174.700 -0.038 0.000 1.042 42 T CA -0.699 61.384 62.100 -0.029 0.000 1.145 42 T CB 0.661 69.524 68.868 -0.009 0.000 0.982 42 T HN 0.062 nan 8.240 nan 0.000 0.544 43 P HA -0.010 nan 4.420 nan 0.000 0.242 43 P C 0.042 177.330 177.300 -0.021 0.000 1.116 43 P CA 0.341 63.422 63.100 -0.031 0.000 0.954 43 P CB 0.057 31.743 31.700 -0.022 0.000 0.908 44 S N 2.936 118.623 115.700 -0.022 0.000 3.894 44 S HA 0.652 5.122 4.470 -0.000 0.000 0.189 44 S C 0.046 174.644 174.600 -0.003 0.000 1.096 44 S CA -0.437 57.759 58.200 -0.007 0.000 1.481 44 S CB 0.140 63.342 63.200 0.004 0.000 1.321 44 S HN 0.289 nan 8.310 nan 0.000 0.828 45 R N 0.767 121.270 120.500 0.006 0.000 1.113 45 R HA -0.134 4.206 4.340 -0.000 0.000 0.421 45 R C -1.155 175.152 176.300 0.012 0.000 1.359 45 R CA 0.777 56.884 56.100 0.011 0.000 1.299 45 R CB -2.227 28.074 30.300 0.001 0.000 3.643 45 R HN 1.319 nan 8.270 nan 0.000 0.496 46 L N 1.484 122.717 121.223 0.017 0.000 3.295 46 L HA -0.249 4.091 4.340 -0.000 0.000 0.686 46 L C 0.426 177.308 176.870 0.019 0.000 1.088 46 L CA 1.349 56.199 54.840 0.017 0.000 1.255 46 L CB -1.084 40.983 42.059 0.014 0.000 1.713 46 L HN 0.797 nan 8.230 nan 0.000 0.868 47 E N 3.447 123.660 120.200 0.022 0.000 2.202 47 E HA 0.872 5.222 4.350 -0.000 0.000 0.272 47 E C -0.559 176.061 176.600 0.034 0.000 0.951 47 E CA -1.181 55.233 56.400 0.024 0.000 0.813 47 E CB 2.499 32.211 29.700 0.020 0.000 1.151 47 E HN 0.323 nan 8.360 nan 0.000 0.398 48 L N -1.267 119.979 121.223 0.037 0.000 2.643 48 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 48 L C -1.274 175.629 176.870 0.055 0.000 0.931 48 L CA -0.854 54.020 54.840 0.057 0.000 0.895 48 L CB 1.880 43.972 42.059 0.055 0.000 1.430 48 L HN 0.679 nan 8.230 nan 0.000 0.419 49 R N 1.609 122.155 120.500 0.077 0.000 2.542 49 R HA 0.403 4.743 4.340 -0.000 0.000 0.284 49 R C -1.237 175.107 176.300 0.074 0.000 1.167 49 R CA -0.972 55.162 56.100 0.056 0.000 1.000 49 R CB 2.103 32.412 30.300 0.014 0.000 1.229 49 R HN 0.757 nan 8.270 nan 0.000 0.416 50 K N 3.684 124.130 120.400 0.077 0.000 2.366 50 K HA 0.031 4.351 4.320 -0.000 0.000 0.279 50 K C -0.760 175.844 176.600 0.008 0.000 1.098 50 K CA 0.515 56.850 56.287 0.081 0.000 1.087 50 K CB 0.075 32.634 32.500 0.099 0.000 0.901 50 K HN 0.313 nan 8.250 nan 0.000 0.463 51 F N 3.037 122.735 119.950 -0.420 0.000 2.598 51 F HA 0.376 4.903 4.527 -0.000 0.000 0.327 51 F C -0.516 174.985 175.800 -0.500 0.000 1.057 51 F CA -1.489 56.122 58.000 -0.647 0.000 0.957 51 F CB 1.296 39.666 39.000 -1.050 0.000 1.278 51 F HN 0.701 nan 8.300 nan 0.000 0.484 52 C N 5.409 123.848 119.300 -1.435 0.000 2.200 52 C HA 0.606 5.065 4.460 -0.000 0.000 0.328 52 C C -2.203 172.423 174.990 -0.606 0.000 1.148 52 C CA -1.867 56.619 59.018 -0.887 0.000 1.624 52 C CB -0.614 26.585 27.740 -0.901 0.000 2.167 52 C HN 0.582 nan 8.230 nan 0.000 0.484 53 P HA 0.058 nan 4.420 nan 0.000 0.318 53 P C 0.422 177.800 177.300 0.129 0.000 1.309 53 P CA 0.077 63.288 63.100 0.184 0.000 0.736 53 P CB 0.715 32.584 31.700 0.282 0.000 1.440 54 Y N 1.209 121.538 120.300 0.049 0.000 2.090 54 Y HA -0.079 4.471 4.550 -0.000 0.000 0.274 54 Y C 1.286 177.221 175.900 0.058 0.000 1.110 54 Y CA 0.774 58.888 58.100 0.023 0.000 1.092 54 Y CB -1.196 37.269 38.460 0.009 0.000 0.992 54 Y HN 0.402 nan 8.280 nan 0.000 0.479 55 C N 1.829 121.082 119.300 -0.078 0.000 2.592 55 C HA 0.218 4.678 4.460 -0.000 0.000 0.408 55 C C 0.055 175.168 174.990 0.204 0.000 1.436 55 C CA -1.340 57.652 59.018 -0.045 0.000 1.595 55 C CB -2.465 25.378 27.740 0.171 0.000 2.487 55 C HN 0.640 nan 8.230 nan 0.000 0.610 56 Y N 0.733 120.928 120.300 -0.176 0.000 2.918 56 Y HA -0.108 4.442 4.550 -0.000 0.000 0.464 56 Y C 0.502 176.367 175.900 -0.058 0.000 1.212 56 Y CA 0.976 59.021 58.100 -0.092 0.000 2.442 56 Y CB -0.666 37.767 38.460 -0.045 0.000 1.248 56 Y HN 0.764 nan 8.280 nan 0.000 0.636 57 K N 0.815 121.338 120.400 0.204 0.000 2.468 57 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 57 K C -1.473 175.308 176.600 0.302 0.000 0.932 57 K CA -0.978 55.425 56.287 0.193 0.000 0.794 57 K CB 1.723 34.343 32.500 0.199 0.000 1.241 57 K HN 0.747 nan 8.250 nan 0.000 0.428 58 H N -1.308 117.731 119.070 -0.052 0.000 3.946 58 H HA -0.178 4.378 4.556 -0.000 0.000 0.278 58 H C 0.511 175.863 175.328 0.041 0.000 0.686 58 H CA 1.203 57.230 56.048 -0.034 0.000 0.799 58 H CB -0.857 28.887 29.762 -0.030 0.000 1.299 58 H HN 0.938 nan 8.280 nan 0.000 0.310 59 T N -1.106 113.555 114.554 0.177 0.000 1.999 59 T HA 0.616 4.966 4.350 -0.000 0.000 0.176 59 T C 0.758 175.578 174.700 0.200 0.000 0.685 59 T CA 0.202 62.413 62.100 0.184 0.000 1.245 59 T CB 0.881 69.871 68.868 0.202 0.000 2.785 59 T HN 0.215 nan 8.240 nan 0.000 0.425 60 I N -0.203 120.524 120.570 0.262 0.000 3.650 60 I HA 0.460 4.630 4.170 -0.000 0.000 0.261 60 I C 0.001 176.307 176.117 0.315 0.000 1.154 60 I CA 0.145 61.570 61.300 0.208 0.000 1.418 60 I CB -0.572 37.495 38.000 0.111 0.000 1.539 60 I HN 0.779 nan 8.210 nan 0.000 0.449 61 H N 0.574 119.690 119.070 0.077 0.000 4.396 61 H HA 0.256 4.812 4.556 -0.000 0.000 0.255 61 H C 0.551 175.909 175.328 0.050 0.000 0.574 61 H CA 0.727 56.823 56.048 0.079 0.000 0.744 61 H CB -1.221 28.612 29.762 0.118 0.000 0.934 61 H HN 0.803 nan 8.280 nan 0.000 0.417 62 G N 0.641 109.533 108.800 0.153 0.000 2.780 62 G HA2 0.070 4.030 3.960 -0.000 0.000 0.364 62 G HA3 0.070 4.030 3.960 -0.000 0.000 0.364 62 G C 0.228 175.155 174.900 0.045 0.000 1.045 62 G CA 0.390 45.540 45.100 0.084 0.000 1.202 62 G HN 0.767 nan 8.290 nan 0.000 0.534 63 E N 2.120 122.338 120.200 0.030 0.000 4.111 63 E HA 0.678 5.027 4.350 -0.000 0.000 0.312 63 E C 1.493 178.104 176.600 0.018 0.000 1.208 63 E CA -0.590 55.819 56.400 0.016 0.000 1.785 63 E CB 0.835 30.540 29.700 0.008 0.000 1.660 63 E HN 1.576 nan 8.360 nan 0.000 0.734 64 I N 1.767 122.346 120.570 0.014 0.000 3.588 64 I HA -0.279 3.891 4.170 -0.000 0.000 0.126 64 I C -0.598 175.530 176.117 0.018 0.000 0.989 64 I CA 0.058 61.368 61.300 0.016 0.000 2.745 64 I CB -0.111 37.900 38.000 0.018 0.000 1.196 64 I HN 0.608 nan 8.210 nan 0.000 0.343 65 K N 0.000 120.409 120.400 0.016 0.000 0.000 65 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 65 K CA 0.000 56.296 56.287 0.016 0.000 0.000 65 K CB 0.000 32.507 32.500 0.012 0.000 0.000 65 K HN 0.000 nan 8.250 nan 0.000 0.000