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 1vsa_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.742 122.147 120.400 0.008 0.000 2.128 2 K HA -0.137 4.183 4.320 -0.000 0.000 0.220 2 K C 0.665 177.269 176.600 0.006 0.000 1.049 2 K CA 2.512 58.803 56.287 0.007 0.000 0.948 2 K CB 0.023 32.527 32.500 0.007 0.000 0.742 2 K HN 0.535 nan 8.250 nan 0.000 0.465 3 L N -1.258 119.969 121.223 0.007 0.000 2.283 3 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 3 L C -1.274 175.600 176.870 0.007 0.000 1.027 3 L CA -0.703 54.141 54.840 0.007 0.000 0.828 3 L CB 2.410 44.473 42.059 0.006 0.000 1.380 3 L HN -0.001 nan 8.230 nan 0.000 0.425 4 S N -0.040 115.664 115.700 0.006 0.000 2.541 4 S HA 0.192 4.662 4.470 -0.000 0.000 0.271 4 S C -0.067 174.536 174.600 0.005 0.000 1.133 4 S CA -0.443 57.761 58.200 0.006 0.000 0.876 4 S CB 1.763 64.966 63.200 0.005 0.000 1.105 4 S HN 0.754 nan 8.310 nan 0.000 0.470 5 E N 2.779 122.983 120.200 0.006 0.000 2.132 5 E HA -0.273 4.077 4.350 -0.000 0.000 0.218 5 E C 1.794 178.397 176.600 0.004 0.000 1.058 5 E CA 3.107 59.510 56.400 0.005 0.000 0.882 5 E CB -1.215 28.488 29.700 0.004 0.000 0.774 5 E HN 0.657 nan 8.360 nan 0.000 0.467 6 V N -0.168 119.748 119.914 0.004 0.000 2.265 6 V HA -0.422 3.698 4.120 -0.000 0.000 0.259 6 V C 2.370 178.466 176.094 0.003 0.000 1.084 6 V CA 2.885 65.187 62.300 0.003 0.000 1.076 6 V CB -1.149 30.676 31.823 0.003 0.000 0.680 6 V HN 0.270 nan 8.190 nan 0.000 0.452 7 R N 1.164 121.666 120.500 0.003 0.000 2.117 7 R HA -0.107 4.233 4.340 -0.000 0.000 0.243 7 R C 1.681 177.983 176.300 0.003 0.000 1.143 7 R CA 1.817 57.919 56.100 0.003 0.000 0.968 7 R CB -0.643 29.659 30.300 0.004 0.000 0.863 7 R HN 0.544 nan 8.270 nan 0.000 0.444 8 K N 0.205 120.607 120.400 0.003 0.000 2.564 8 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 8 K C 1.042 177.644 176.600 0.003 0.000 1.053 8 K CA -0.197 56.092 56.287 0.003 0.000 1.072 8 K CB 0.579 33.080 32.500 0.003 0.000 0.822 8 K HN -0.043 nan 8.250 nan 0.000 0.497 9 Q N 1.052 120.854 119.800 0.003 0.000 1.061 9 Q HA -0.163 4.177 4.340 -0.000 0.000 0.758 9 Q C 1.451 177.453 176.000 0.002 0.000 0.923 9 Q CA 2.049 57.854 55.803 0.003 0.000 0.875 9 Q CB -0.333 28.406 28.738 0.002 0.000 0.920 9 Q HN 0.334 nan 8.270 nan 0.000 0.274 10 L N 0.194 121.418 121.223 0.002 0.000 2.549 10 L HA 0.122 4.462 4.340 -0.000 0.000 0.229 10 L C 0.395 177.266 176.870 0.001 0.000 1.158 10 L CA 0.818 55.659 54.840 0.002 0.000 0.842 10 L CB -0.790 41.270 42.059 0.001 0.000 0.952 10 L HN 0.051 nan 8.230 nan 0.000 0.452 11 E N 2.016 122.217 120.200 0.002 0.000 2.351 11 E HA 0.032 4.382 4.350 -0.000 0.000 0.241 11 E C -0.011 176.590 176.600 0.001 0.000 1.243 11 E CA 0.539 56.940 56.400 0.001 0.000 0.963 11 E CB -0.722 28.979 29.700 0.002 0.000 1.042 11 E HN 0.327 nan 8.360 nan 0.000 0.468 12 E N 2.193 122.393 120.200 0.001 0.000 2.246 12 E HA -0.284 4.066 4.350 -0.000 0.000 0.211 12 E C 0.481 177.082 176.600 0.001 0.000 1.278 12 E CA 0.730 57.130 56.400 0.001 0.000 0.694 12 E CB -2.037 27.664 29.700 0.001 0.000 1.166 12 E HN 0.684 nan 8.360 nan 0.000 0.370 13 A N 0.880 123.701 122.820 0.001 0.000 2.711 13 A HA -0.406 3.914 4.320 -0.000 0.000 0.304 13 A C 1.388 178.973 177.584 0.002 0.000 1.495 13 A CA 2.220 54.258 52.037 0.001 0.000 0.971 13 A CB -1.054 17.946 19.000 0.001 0.000 0.935 13 A HN 0.994 nan 8.150 nan 0.000 0.526 14 R N -3.355 117.146 120.500 0.002 0.000 4.004 14 R HA -0.323 4.017 4.340 -0.000 0.000 0.338 14 R C 0.123 176.425 176.300 0.002 0.000 1.238 14 R CA 2.502 58.603 56.100 0.002 0.000 1.029 14 R CB -2.956 27.346 30.300 0.003 0.000 1.451 14 R HN 1.162 nan 8.270 nan 0.000 0.566 15 K N 0.637 121.038 120.400 0.001 0.000 2.386 15 K HA 0.590 4.910 4.320 -0.000 0.000 0.249 15 K C 1.696 178.296 176.600 0.001 0.000 1.055 15 K CA -0.172 56.115 56.287 0.001 0.000 0.930 15 K CB 0.320 32.820 32.500 0.001 0.000 1.230 15 K HN 0.111 nan 8.250 nan 0.000 0.507 16 L N -2.449 118.774 121.223 0.000 0.000 2.848 16 L HA -0.449 3.891 4.340 -0.000 0.000 0.400 16 L C 1.575 178.445 176.870 -0.000 0.000 2.308 16 L CA 1.973 56.813 54.840 -0.000 0.000 2.916 16 L CB -1.842 40.217 42.059 -0.000 0.000 1.824 16 L HN 0.794 nan 8.230 nan 0.000 0.807 17 S N 0.505 116.205 115.700 0.000 0.000 2.383 17 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 17 S C -0.956 173.644 174.600 -0.000 0.000 1.030 17 S CA 1.763 59.962 58.200 -0.000 0.000 1.002 17 S CB -0.842 62.358 63.200 0.001 0.000 0.829 17 S HN 0.537 nan 8.310 nan 0.000 0.467 18 P HA -0.100 nan 4.420 nan 0.000 0.212 18 P C 1.696 178.996 177.300 -0.000 0.000 1.178 18 P CA 0.903 64.003 63.100 0.001 0.000 0.915 18 P CB -0.238 31.462 31.700 0.001 0.000 0.788 19 V N 0.290 120.203 119.914 -0.001 0.000 2.221 19 V HA -0.283 3.837 4.120 -0.000 0.000 0.244 19 V C 2.243 178.335 176.094 -0.003 0.000 1.043 19 V CA 2.187 64.486 62.300 -0.002 0.000 0.996 19 V CB -1.407 30.415 31.823 -0.001 0.000 0.636 19 V HN 0.174 nan 8.190 nan 0.000 0.454 20 E N -0.504 119.695 120.200 -0.003 0.000 2.230 20 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 20 E C 2.106 178.703 176.600 -0.005 0.000 0.987 20 E CA 0.482 56.880 56.400 -0.004 0.000 0.841 20 E CB -0.011 29.686 29.700 -0.004 0.000 0.783 20 E HN 0.495 nan 8.360 nan 0.000 0.481 21 L N 1.275 122.496 121.223 -0.004 0.000 2.156 21 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 21 L C 2.564 179.431 176.870 -0.005 0.000 1.095 21 L CA 1.013 55.851 54.840 -0.004 0.000 0.770 21 L CB 0.092 42.150 42.059 -0.002 0.000 0.914 21 L HN 0.063 nan 8.230 nan 0.000 0.439 22 E N 0.928 121.125 120.200 -0.005 0.000 2.028 22 E HA -0.294 4.056 4.350 -0.000 0.000 0.191 22 E C 2.027 178.622 176.600 -0.009 0.000 0.988 22 E CA 1.609 58.005 56.400 -0.006 0.000 0.799 22 E CB -0.167 29.531 29.700 -0.004 0.000 0.755 22 E HN 0.426 nan 8.360 nan 0.000 0.447 23 K N 0.187 120.582 120.400 -0.008 0.000 2.117 23 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 23 K C 2.216 178.809 176.600 -0.013 0.000 1.053 23 K CA 2.069 58.350 56.287 -0.010 0.000 0.935 23 K CB -0.295 32.200 32.500 -0.008 0.000 0.719 23 K HN 0.068 nan 8.250 nan 0.000 0.460 24 L N 0.966 122.182 121.223 -0.012 0.000 1.994 24 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 24 L C 2.560 179.420 176.870 -0.017 0.000 1.071 24 L CA 1.770 56.601 54.840 -0.014 0.000 0.745 24 L CB -1.156 40.897 42.059 -0.011 0.000 0.892 24 L HN 0.340 nan 8.230 nan 0.000 0.431 25 V N -0.327 119.578 119.914 -0.016 0.000 2.439 25 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 25 V C 2.619 178.698 176.094 -0.025 0.000 1.074 25 V CA 2.437 64.725 62.300 -0.019 0.000 1.076 25 V CB -0.605 31.209 31.823 -0.017 0.000 0.664 25 V HN 0.603 nan 8.190 nan 0.000 0.461 26 R N -0.610 119.876 120.500 -0.023 0.000 2.210 26 R HA 0.026 4.366 4.340 -0.000 0.000 0.203 26 R C 2.182 178.463 176.300 -0.032 0.000 1.010 26 R CA 0.881 56.965 56.100 -0.027 0.000 1.008 26 R CB -0.212 30.076 30.300 -0.021 0.000 0.923 26 R HN 0.595 nan 8.270 nan 0.000 0.469 27 E N 0.666 120.848 120.200 -0.030 0.000 2.204 27 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 27 E C 1.290 177.862 176.600 -0.046 0.000 0.990 27 E CA 1.037 57.417 56.400 -0.034 0.000 0.821 27 E CB 0.203 29.887 29.700 -0.028 0.000 0.750 27 E HN 0.212 nan 8.360 nan 0.000 0.477 28 K N 1.114 121.487 120.400 -0.045 0.000 1.995 28 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 28 K C 2.042 178.597 176.600 -0.075 0.000 1.041 28 K CA 1.516 57.770 56.287 -0.055 0.000 0.942 28 K CB -0.300 32.175 32.500 -0.041 0.000 0.731 28 K HN 0.027 nan 8.250 nan 0.000 0.439 29 K N 1.263 121.627 120.400 -0.061 0.000 2.089 29 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 29 K C 1.810 178.361 176.600 -0.082 0.000 1.048 29 K CA 2.027 58.274 56.287 -0.066 0.000 0.926 29 K CB -0.495 31.978 32.500 -0.046 0.000 0.714 29 K HN 0.200 nan 8.250 nan 0.000 0.448 30 R N 1.122 121.580 120.500 -0.071 0.000 2.316 30 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 30 R C 1.288 177.530 176.300 -0.097 0.000 1.029 30 R CA 1.256 57.313 56.100 -0.071 0.000 1.018 30 R CB -0.245 30.024 30.300 -0.050 0.000 0.888 30 R HN 0.542 nan 8.270 nan 0.000 0.471 31 E N 1.128 121.254 120.200 -0.125 0.000 2.230 31 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 31 E C 1.657 178.090 176.600 -0.279 0.000 0.987 31 E CA 0.324 56.626 56.400 -0.164 0.000 0.841 31 E CB -0.396 29.215 29.700 -0.149 0.000 0.783 31 E HN 0.248 nan 8.360 nan 0.000 0.481 32 L N 0.794 121.824 121.223 -0.323 0.000 2.122 32 L HA -0.371 3.969 4.340 -0.000 0.000 0.248 32 L C 1.464 178.063 176.870 -0.452 0.000 1.091 32 L CA 2.953 57.493 54.840 -0.500 0.000 0.851 32 L CB -1.024 40.894 42.059 -0.235 0.000 0.931 32 L HN 0.354 nan 8.230 nan 0.000 0.432 33 M N -1.074 118.409 119.600 -0.194 0.000 2.260 33 M HA -0.343 4.137 4.480 -0.000 0.000 0.279 33 M C 0.560 176.847 176.300 -0.021 0.000 0.443 33 M CA 2.525 57.778 55.300 -0.079 0.000 0.771 33 M CB -2.136 30.424 32.600 -0.066 0.000 1.808 33 M HN 0.751 nan 8.290 nan 0.000 0.427 34 E N 2.926 123.086 120.200 -0.067 0.000 2.223 34 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 34 E C 0.445 177.206 176.600 0.269 0.000 1.046 34 E CA -0.080 56.353 56.400 0.055 0.000 0.857 34 E CB 0.271 29.981 29.700 0.017 0.000 1.055 34 E HN 0.769 nan 8.360 nan 0.000 0.409 35 L N 1.130 122.585 121.223 0.388 0.000 2.869 35 L HA 0.105 4.445 4.340 -0.000 0.000 0.259 35 L C 1.126 178.181 176.870 0.309 0.000 1.162 35 L CA -0.135 54.970 54.840 0.442 0.000 0.975 35 L CB -0.455 41.680 42.059 0.127 0.000 1.217 35 L HN 0.423 nan 8.230 nan 0.000 0.418 36 R N 1.048 121.753 120.500 0.342 0.000 2.339 36 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 36 R C 0.102 176.561 176.300 0.266 0.000 1.018 36 R CA 0.353 56.574 56.100 0.201 0.000 1.036 36 R CB -0.254 30.118 30.300 0.119 0.000 0.899 36 R HN 0.621 nan 8.270 nan 0.000 0.473 37 F N -1.846 118.101 119.950 -0.004 0.000 2.522 37 F HA 0.380 4.907 4.527 0.000 0.000 0.324 37 F C 0.805 176.603 175.800 -0.004 0.000 1.077 37 F CA -1.235 56.762 58.000 -0.004 0.000 0.944 37 F CB 1.342 40.339 39.000 -0.005 0.000 1.175 37 F HN -0.336 nan 8.300 nan 0.000 0.468 38 Q N 2.848 122.568 119.800 -0.134 0.000 2.499 38 Q HA 0.223 4.563 4.340 -0.000 0.000 0.213 38 Q C 1.088 176.968 176.000 -0.199 0.000 0.929 38 Q CA 0.588 56.255 55.803 -0.227 0.000 0.904 38 Q CB -0.277 28.404 28.738 -0.096 0.000 1.052 38 Q HN 0.822 nan 8.270 nan 0.000 0.589 39 A N 2.443 125.238 122.820 -0.042 0.000 3.092 39 A HA 0.106 4.426 4.320 -0.000 0.000 0.278 39 A C 1.226 178.847 177.584 0.061 0.000 1.956 39 A CA 0.143 52.185 52.037 0.010 0.000 1.501 39 A CB -0.621 18.407 19.000 0.046 0.000 0.977 39 A HN 0.242 nan 8.150 nan 0.000 0.607 40 S N 1.705 117.390 115.700 -0.025 0.000 2.351 40 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 40 S C 1.917 176.568 174.600 0.084 0.000 1.035 40 S CA 1.576 59.810 58.200 0.056 0.000 1.031 40 S CB -0.368 62.802 63.200 -0.049 0.000 0.928 40 S HN 0.744 nan 8.310 nan 0.000 0.433 41 I N 2.451 123.041 120.570 0.033 0.000 2.236 41 I HA -0.194 3.976 4.170 -0.000 0.000 0.249 41 I C 2.679 178.813 176.117 0.029 0.000 1.102 41 I CA 1.487 62.802 61.300 0.026 0.000 1.365 41 I CB -2.652 35.356 38.000 0.013 0.000 1.051 41 I HN 0.372 nan 8.210 nan 0.000 0.420 42 G N 1.076 109.900 108.800 0.039 0.000 2.867 42 G HA2 -0.437 3.522 3.960 -0.000 0.000 0.244 42 G HA3 -0.437 3.522 3.960 -0.000 0.000 0.244 42 G C 1.549 176.462 174.900 0.021 0.000 1.151 42 G CA 2.037 47.158 45.100 0.036 0.000 0.750 42 G HN 0.526 nan 8.290 nan 0.000 0.652 43 Q N -0.148 119.666 119.800 0.024 0.000 2.392 43 Q HA 0.327 4.667 4.340 -0.000 0.000 0.219 43 Q C 2.342 178.327 176.000 -0.025 0.000 0.895 43 Q CA 0.238 56.039 55.803 -0.003 0.000 0.929 43 Q CB -0.283 28.451 28.738 -0.007 0.000 1.077 43 Q HN 0.509 nan 8.270 nan 0.000 0.532 44 L N 1.085 122.304 121.223 -0.006 0.000 2.302 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.218 44 L C 0.833 177.641 176.870 -0.104 0.000 1.100 44 L CA 1.189 56.009 54.840 -0.033 0.000 0.774 44 L CB -0.779 41.282 42.059 0.003 0.000 0.896 44 L HN 0.258 nan 8.230 nan 0.000 0.439 45 S N -2.520 113.131 115.700 -0.082 0.000 2.786 45 S HA 0.746 5.216 4.470 -0.000 0.000 0.307 45 S C -0.192 174.350 174.600 -0.097 0.000 1.121 45 S CA -0.882 57.256 58.200 -0.103 0.000 0.975 45 S CB 3.001 66.189 63.200 -0.019 0.000 1.220 45 S HN 0.176 nan 8.310 nan 0.000 0.550 46 Q N 0.415 120.187 119.800 -0.046 0.000 2.110 46 Q HA -0.138 4.202 4.340 -0.000 0.000 0.247 46 Q C 0.679 176.704 176.000 0.041 0.000 1.043 46 Q CA 0.634 56.433 55.803 -0.006 0.000 0.927 46 Q CB -1.603 27.120 28.738 -0.026 0.000 2.583 46 Q HN 0.993 nan 8.270 nan 0.000 0.376 47 N N 1.340 120.057 118.700 0.029 0.000 2.573 47 N HA -0.239 4.501 4.740 -0.000 0.000 0.196 47 N C 1.273 176.853 175.510 0.115 0.000 1.064 47 N CA 1.278 54.359 53.050 0.053 0.000 0.922 47 N CB -0.399 38.108 38.487 0.033 0.000 0.947 47 N HN 0.415 nan 8.380 nan 0.000 0.450 48 H N -0.037 119.035 119.070 0.005 0.000 2.472 48 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 48 H C 1.910 177.240 175.328 0.004 0.000 1.120 48 H CA 1.345 57.396 56.048 0.005 0.000 1.250 48 H CB 0.272 30.038 29.762 0.006 0.000 1.366 48 H HN 0.386 nan 8.280 nan 0.000 0.524 49 K N -0.735 119.734 120.400 0.116 0.000 2.665 49 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 49 K C -0.175 176.450 176.600 0.041 0.000 1.463 49 K CA -0.105 56.212 56.287 0.050 0.000 1.107 49 K CB 1.145 33.669 32.500 0.039 0.000 1.584 49 K HN -0.055 nan 8.250 nan 0.000 0.558 50 I N 4.117 124.715 120.570 0.047 0.000 2.421 50 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 50 I C 1.041 177.175 176.117 0.030 0.000 1.089 50 I CA 0.887 62.206 61.300 0.031 0.000 1.354 50 I CB 0.890 38.906 38.000 0.027 0.000 1.413 50 I HN 0.554 nan 8.210 nan 0.000 0.513 51 R N 5.340 125.853 120.500 0.022 0.000 2.168 51 R HA -0.147 4.193 4.340 -0.000 0.000 0.351 51 R C 0.002 176.313 176.300 0.018 0.000 0.252 51 R CA 1.121 57.232 56.100 0.019 0.000 1.429 51 R CB -1.473 28.839 30.300 0.020 0.000 1.764 51 R HN 0.448 nan 8.270 nan 0.000 0.211 52 D N 2.112 122.525 120.400 0.022 0.000 2.269 52 D HA 0.109 4.749 4.640 -0.000 0.000 0.208 52 D C 1.200 177.506 176.300 0.011 0.000 0.963 52 D CA 0.963 54.973 54.000 0.016 0.000 0.864 52 D CB 0.101 40.911 40.800 0.016 0.000 0.936 52 D HN 0.388 nan 8.370 nan 0.000 0.505 53 L N 0.268 121.498 121.223 0.012 0.000 2.276 53 L HA 0.245 4.585 4.340 -0.000 0.000 0.286 53 L C 0.752 177.627 176.870 0.009 0.000 1.061 53 L CA -0.022 54.824 54.840 0.009 0.000 0.807 53 L CB 0.774 42.839 42.059 0.010 0.000 1.177 53 L HN -0.016 nan 8.230 nan 0.000 0.429 54 K N 2.324 122.728 120.400 0.006 0.000 8.117 54 K HA -0.232 4.088 4.320 -0.000 0.000 0.199 54 K C 0.370 176.973 176.600 0.005 0.000 1.588 54 K CA 0.520 56.811 56.287 0.006 0.000 0.955 54 K CB -0.565 31.939 32.500 0.006 0.000 0.369 54 K HN 0.718 nan 8.250 nan 0.000 0.441 55 R N -0.704 119.799 120.500 0.005 0.000 1.254 55 R HA -0.249 4.091 4.340 -0.000 0.000 0.021 55 R C 1.109 177.411 176.300 0.004 0.000 0.960 55 R CA 2.799 58.902 56.100 0.005 0.000 1.975 55 R CB -1.935 28.367 30.300 0.004 0.000 0.151 55 R HN 0.905 nan 8.270 nan 0.000 0.730 56 Q N 0.975 120.777 119.800 0.003 0.000 1.687 56 Q HA 0.200 4.540 4.340 -0.000 0.000 0.173 56 Q C 0.676 176.677 176.000 0.002 0.000 0.704 56 Q CA 0.665 56.469 55.803 0.003 0.000 0.762 56 Q CB -0.211 28.529 28.738 0.002 0.000 1.202 56 Q HN 0.511 nan 8.270 nan 0.000 0.384 57 I N 2.702 123.274 120.570 0.002 0.000 6.697 57 I HA -0.166 4.004 4.170 -0.000 0.000 0.126 57 I C 0.247 176.365 176.117 0.002 0.000 1.764 57 I CA 1.571 62.872 61.300 0.002 0.000 2.245 57 I CB -1.189 36.812 38.000 0.002 0.000 3.404 57 I HN 0.864 nan 8.210 nan 0.000 0.228 58 A N 3.493 126.314 122.820 0.001 0.000 2.917 58 A HA -0.158 4.162 4.320 -0.000 0.000 0.286 58 A C 1.109 178.694 177.584 0.001 0.000 1.435 58 A CA 1.253 53.291 52.037 0.001 0.000 0.737 58 A CB -1.777 17.223 19.000 0.001 0.000 1.049 58 A HN 2.159 nan 8.150 nan 0.000 0.483 59 R N -1.433 119.068 120.500 0.001 0.000 3.109 59 R HA -0.189 4.151 4.340 -0.000 0.000 0.241 59 R C 0.750 177.051 176.300 0.001 0.000 0.882 59 R CA 1.271 57.371 56.100 0.001 0.000 0.604 59 R CB -2.034 28.266 30.300 0.001 0.000 1.040 59 R HN 1.990 nan 8.270 nan 0.000 0.480 60 L N -2.486 118.738 121.223 0.001 0.000 2.824 60 L HA -0.349 3.991 4.340 -0.000 0.000 0.395 60 L C 0.707 177.578 176.870 0.001 0.000 1.064 60 L CA 2.954 57.795 54.840 0.001 0.000 3.242 60 L CB -1.357 40.703 42.059 0.001 0.000 0.821 60 L HN 0.753 nan 8.230 nan 0.000 0.792 61 L N -5.019 116.204 121.223 0.001 0.000 4.379 61 L HA 0.540 4.880 4.340 -0.000 0.000 0.437 61 L C 0.287 177.157 176.870 0.001 0.000 0.984 61 L CA 0.830 55.671 54.840 0.001 0.000 1.693 61 L CB 0.438 42.497 42.059 0.001 0.000 1.966 61 L HN 0.278 nan 8.230 nan 0.000 0.629 62 T N 0.000 114.554 114.554 0.001 0.000 0.000 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 62 T CA 0.000 62.100 62.100 0.001 0.000 0.000 62 T CB 0.000 68.868 68.868 0.001 0.000 0.000 62 T HN 0.000 nan 8.240 nan 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