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 1p3h_1_L DATA FIRST_RESID 2 DATA SEQUENCE KVNIKPLEDK ILVQANEAET TTASGLVIPD TAKEKPQEGT VVAVGPGRWD DATA SEQUENCE EDGEKRIPLD VAEGDTVIYS KYGGTEIKYN GEEYLILSAR DVLAVVSK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.316 56.287 0.048 0.000 0.838 2 K CB 0.000 32.520 32.500 0.033 0.000 1.064 3 V N 1.968 121.847 119.914 -0.058 0.000 2.901 3 V HA 0.513 4.633 4.120 0.000 0.000 0.307 3 V C -0.410 175.541 176.094 -0.238 0.000 1.084 3 V CA 0.677 62.859 62.300 -0.195 0.000 1.184 3 V CB 0.589 32.186 31.823 -0.377 0.000 0.941 3 V HN 1.135 nan 8.190 nan 0.000 0.493 4 N N 2.934 121.511 118.700 -0.205 0.000 2.478 4 N HA 0.509 5.249 4.740 0.000 0.000 0.291 4 N C -1.240 174.166 175.510 -0.174 0.000 1.090 4 N CA -0.791 52.149 53.050 -0.184 0.000 0.911 4 N CB 1.549 39.971 38.487 -0.108 0.000 1.546 4 N HN 0.739 nan 8.380 nan 0.000 0.500 5 I N 1.691 122.139 120.570 -0.204 0.000 2.371 5 I HA 0.201 4.371 4.170 0.000 0.000 0.290 5 I C 0.024 176.071 176.117 -0.118 0.000 1.028 5 I CA -0.425 60.774 61.300 -0.169 0.000 1.345 5 I CB 0.930 38.806 38.000 -0.206 0.000 1.407 5 I HN 0.454 nan 8.210 nan 0.000 0.501 6 K N 7.517 127.862 120.400 -0.091 0.000 2.404 6 K HA 0.406 4.726 4.320 0.000 0.000 0.257 6 K C -2.403 174.160 176.600 -0.061 0.000 1.026 6 K CA -1.485 54.761 56.287 -0.069 0.000 0.951 6 K CB 0.954 33.421 32.500 -0.056 0.000 1.203 6 K HN 0.248 nan 8.250 nan 0.000 0.446 7 P HA 0.051 nan 4.420 nan 0.000 0.268 7 P C -0.687 176.586 177.300 -0.044 0.000 1.205 7 P CA -0.134 62.935 63.100 -0.052 0.000 0.771 7 P CB 0.629 32.297 31.700 -0.054 0.000 0.858 8 L N 1.793 122.995 121.223 -0.034 0.000 2.387 8 L HA 0.303 4.643 4.340 0.000 0.000 0.266 8 L C 1.185 178.039 176.870 -0.028 0.000 1.059 8 L CA -0.662 54.164 54.840 -0.024 0.000 0.801 8 L CB 0.523 42.578 42.059 -0.006 0.000 1.223 8 L HN 0.427 nan 8.230 nan 0.000 0.456 9 E N 1.028 121.212 120.200 -0.027 0.000 3.333 9 E HA -0.315 4.035 4.350 0.000 0.000 0.342 9 E C 0.139 176.702 176.600 -0.062 0.000 1.501 9 E CA 2.031 58.408 56.400 -0.039 0.000 1.770 9 E CB -0.555 29.145 29.700 -0.001 0.000 1.817 9 E HN 0.942 nan 8.360 nan 0.000 0.485 10 D N 0.957 121.331 120.400 -0.045 0.000 2.491 10 D HA 0.147 4.787 4.640 0.000 0.000 0.228 10 D C -0.331 175.946 176.300 -0.038 0.000 1.183 10 D CA 0.049 54.021 54.000 -0.046 0.000 0.827 10 D CB -0.262 40.518 40.800 -0.035 0.000 0.989 10 D HN 0.161 nan 8.370 nan 0.000 0.494 11 K N 0.629 121.006 120.400 -0.039 0.000 2.098 11 K HA 0.620 4.940 4.320 0.000 0.000 0.261 11 K C 0.369 176.940 176.600 -0.048 0.000 0.987 11 K CA -0.791 55.472 56.287 -0.040 0.000 0.916 11 K CB 1.961 34.438 32.500 -0.038 0.000 1.039 11 K HN 0.211 nan 8.250 nan 0.000 0.455 12 I N -1.417 119.120 120.570 -0.055 0.000 2.969 12 I HA 0.472 4.642 4.170 0.000 0.000 0.307 12 I C -1.466 174.611 176.117 -0.067 0.000 1.149 12 I CA -1.473 59.791 61.300 -0.059 0.000 1.008 12 I CB 1.550 39.513 38.000 -0.061 0.000 1.232 12 I HN 0.328 nan 8.210 nan 0.000 0.435 13 L N 4.752 125.943 121.223 -0.052 0.000 2.282 13 L HA 0.703 5.043 4.340 0.000 0.000 0.288 13 L C -0.939 175.924 176.870 -0.012 0.000 1.033 13 L CA -0.296 54.527 54.840 -0.028 0.000 0.807 13 L CB 1.548 43.590 42.059 -0.029 0.000 1.209 13 L HN 0.541 nan 8.230 nan 0.000 0.423 14 V N 4.725 124.623 119.914 -0.026 0.000 2.604 14 V HA 0.417 4.537 4.120 0.000 0.000 0.305 14 V C -0.441 175.658 176.094 0.007 0.000 1.043 14 V CA -0.694 61.560 62.300 -0.076 0.000 0.888 14 V CB 1.781 33.388 31.823 -0.361 0.000 0.995 14 V HN 0.803 nan 8.190 nan 0.000 0.429 15 Q N 3.205 122.998 119.800 -0.012 0.000 2.360 15 Q HA 0.647 4.987 4.340 0.000 0.000 0.254 15 Q C 0.033 175.971 176.000 -0.105 0.000 0.975 15 Q CA -0.505 55.188 55.803 -0.182 0.000 0.912 15 Q CB 1.296 29.916 28.738 -0.197 0.000 1.212 15 Q HN 0.964 nan 8.270 nan 0.000 0.452 16 A N 4.610 127.369 122.820 -0.102 0.000 2.524 16 A HA 0.022 4.342 4.320 0.000 0.000 0.250 16 A C 0.024 177.599 177.584 -0.015 0.000 1.078 16 A CA -0.096 51.954 52.037 0.021 0.000 0.761 16 A CB 0.005 19.025 19.000 0.034 0.000 1.012 16 A HN 0.867 nan 8.150 nan 0.000 0.500 17 N N 3.049 121.766 118.700 0.028 0.000 3.105 17 N HA 0.098 4.838 4.740 0.000 0.000 0.256 17 N C -0.326 175.185 175.510 0.002 0.000 1.174 17 N CA -0.018 53.033 53.050 0.002 0.000 1.030 17 N CB 0.329 38.824 38.487 0.013 0.000 1.305 17 N HN 0.829 nan 8.380 nan 0.000 0.509 18 E N 0.849 121.045 120.200 -0.006 0.000 2.254 18 E HA 0.706 5.056 4.350 0.000 0.000 0.261 18 E C -1.296 175.297 176.600 -0.011 0.000 1.051 18 E CA -0.887 55.509 56.400 -0.006 0.000 0.902 18 E CB 1.367 31.067 29.700 0.000 0.000 1.168 18 E HN 0.477 nan 8.360 nan 0.000 0.423 19 A N 2.753 125.567 122.820 -0.011 0.000 2.456 19 A HA 0.252 4.572 4.320 0.000 0.000 0.288 19 A C -1.101 176.477 177.584 -0.009 0.000 1.042 19 A CA -0.790 51.240 52.037 -0.011 0.000 0.738 19 A CB 1.158 20.151 19.000 -0.012 0.000 1.266 19 A HN 0.545 nan 8.150 nan 0.000 0.407 20 E N 1.527 121.723 120.200 -0.007 0.000 2.502 20 E HA 0.072 4.422 4.350 0.000 0.000 0.261 20 E C -0.060 176.537 176.600 -0.006 0.000 0.974 20 E CA 0.616 57.013 56.400 -0.005 0.000 0.936 20 E CB 0.389 30.086 29.700 -0.004 0.000 0.926 20 E HN 0.508 nan 8.360 nan 0.000 0.459 21 T N 2.011 116.562 114.554 -0.005 0.000 3.783 21 T HA 0.062 4.412 4.350 0.000 0.000 0.262 21 T C 0.431 175.129 174.700 -0.004 0.000 1.381 21 T CA -0.339 61.758 62.100 -0.006 0.000 1.155 21 T CB -0.535 68.329 68.868 -0.006 0.000 1.256 21 T HN 0.457 nan 8.240 nan 0.000 0.807 22 T N 1.269 115.821 114.554 -0.004 0.000 2.867 22 T HA 0.203 4.553 4.350 0.000 0.000 0.297 22 T C 0.819 175.517 174.700 -0.004 0.000 0.989 22 T CA -0.649 61.449 62.100 -0.003 0.000 1.159 22 T CB 0.227 69.093 68.868 -0.003 0.000 0.928 22 T HN 0.453 nan 8.240 nan 0.000 0.538 23 T N 1.514 116.066 114.554 -0.003 0.000 2.824 23 T HA 0.615 4.965 4.350 0.000 0.000 0.277 23 T C 1.876 176.574 174.700 -0.003 0.000 0.975 23 T CA -0.570 61.528 62.100 -0.003 0.000 0.966 23 T CB 0.665 69.532 68.868 -0.003 0.000 1.054 23 T HN 0.817 nan 8.240 nan 0.000 0.533 24 A N 1.002 123.820 122.820 -0.003 0.000 1.903 24 A HA -0.107 4.213 4.320 0.000 0.000 0.219 24 A C 2.458 180.041 177.584 -0.002 0.000 1.191 24 A CA 2.204 54.239 52.037 -0.003 0.000 0.638 24 A CB -1.628 17.370 19.000 -0.003 0.000 0.823 24 A HN 0.824 nan 8.150 nan 0.000 0.451 25 S N -1.524 114.175 115.700 -0.002 0.000 2.584 25 S HA 0.244 4.714 4.470 0.000 0.000 0.240 25 S C 1.592 176.191 174.600 -0.001 0.000 0.975 25 S CA 1.223 59.422 58.200 -0.001 0.000 0.949 25 S CB -0.402 62.797 63.200 -0.001 0.000 0.761 25 S HN 1.707 nan 8.310 nan 0.000 0.536 26 G N 0.217 109.016 108.800 -0.002 0.000 2.225 26 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 26 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 26 G C 0.080 174.979 174.900 -0.001 0.000 0.988 26 G CA 0.091 45.190 45.100 -0.002 0.000 0.625 26 G HN 0.376 nan 8.290 nan 0.000 0.527 27 L N 0.246 121.469 121.223 -0.001 0.000 2.473 27 L HA 0.555 4.895 4.340 0.000 0.000 0.265 27 L C 0.770 177.639 176.870 -0.001 0.000 1.243 27 L CA 0.139 54.979 54.840 -0.001 0.000 0.822 27 L CB 1.241 43.300 42.059 -0.000 0.000 1.101 27 L HN 0.144 nan 8.230 nan 0.000 0.507 28 V N 2.551 122.465 119.914 -0.000 0.000 2.532 28 V HA 0.351 4.471 4.120 0.000 0.000 0.294 28 V C -0.869 175.226 176.094 0.001 0.000 1.036 28 V CA -0.467 61.833 62.300 -0.000 0.000 0.876 28 V CB 1.478 33.301 31.823 -0.000 0.000 1.012 28 V HN 0.464 nan 8.190 nan 0.000 0.432 29 I N 6.265 126.836 120.570 0.001 0.000 2.405 29 I HA 0.575 4.745 4.170 0.000 0.000 0.280 29 I C -2.071 174.047 176.117 0.002 0.000 1.027 29 I CA -1.508 59.794 61.300 0.002 0.000 1.161 29 I CB 0.822 38.822 38.000 0.001 0.000 1.300 29 I HN 0.394 nan 8.210 nan 0.000 0.463 30 P HA 0.270 nan 4.420 nan 0.000 0.297 30 P C -0.945 176.359 177.300 0.007 0.000 1.303 30 P CA -0.384 62.719 63.100 0.005 0.000 0.753 30 P CB 0.501 32.206 31.700 0.008 0.000 1.281 31 D N -1.764 118.642 120.400 0.009 0.000 2.440 31 D HA 0.195 4.835 4.640 0.000 0.000 0.239 31 D C 0.315 176.628 176.300 0.021 0.000 1.084 31 D CA -0.320 53.687 54.000 0.012 0.000 0.843 31 D CB 0.487 41.291 40.800 0.007 0.000 1.097 31 D HN 0.032 nan 8.370 nan 0.000 0.531 32 T N 2.220 116.787 114.554 0.023 0.000 2.904 32 T HA -0.000 4.350 4.350 0.000 0.000 0.267 32 T C 1.977 176.702 174.700 0.041 0.000 1.059 32 T CA 1.071 63.189 62.100 0.030 0.000 1.137 32 T CB -0.105 68.779 68.868 0.026 0.000 0.879 32 T HN 0.558 nan 8.240 nan 0.000 0.467 33 A N 1.739 124.581 122.820 0.037 0.000 1.958 33 A HA -0.178 4.142 4.320 0.000 0.000 0.221 33 A C 1.319 178.947 177.584 0.073 0.000 1.178 33 A CA 1.638 53.703 52.037 0.047 0.000 0.642 33 A CB -0.295 18.721 19.000 0.027 0.000 0.816 33 A HN 0.414 nan 8.150 nan 0.000 0.453 34 K N -1.706 118.732 120.400 0.064 0.000 3.281 34 K HA -0.223 4.097 4.320 0.000 0.000 0.295 34 K C 0.461 177.118 176.600 0.094 0.000 1.233 34 K CA 1.259 57.598 56.287 0.087 0.000 0.866 34 K CB -1.704 30.867 32.500 0.119 0.000 1.265 34 K HN 0.852 nan 8.250 nan 0.000 0.482 35 E N 1.296 121.524 120.200 0.048 0.000 2.318 35 E HA 0.037 4.387 4.350 0.000 0.000 0.193 35 E C 0.595 177.192 176.600 -0.005 0.000 0.998 35 E CA 0.330 56.737 56.400 0.012 0.000 0.859 35 E CB 0.349 30.036 29.700 -0.021 0.000 0.812 35 E HN 0.285 nan 8.360 nan 0.000 0.492 36 K N 1.933 122.327 120.400 -0.009 0.000 2.218 36 K HA 0.167 4.487 4.320 0.000 0.000 0.276 36 K C -2.352 174.212 176.600 -0.060 0.000 1.022 36 K CA -2.078 54.189 56.287 -0.034 0.000 0.946 36 K CB 0.663 33.142 32.500 -0.034 0.000 1.000 36 K HN -0.018 nan 8.250 nan 0.000 0.468 37 P HA 0.087 nan 4.420 nan 0.000 0.276 37 P C -1.129 176.010 177.300 -0.268 0.000 1.244 37 P CA -0.191 62.808 63.100 -0.168 0.000 0.801 37 P CB 1.178 32.803 31.700 -0.124 0.000 1.006 38 Q N -0.243 119.225 119.800 -0.553 0.000 2.528 38 Q HA 0.420 4.760 4.340 0.000 0.000 0.289 38 Q C -0.839 174.787 176.000 -0.624 0.000 1.091 38 Q CA -0.800 54.667 55.803 -0.561 0.000 0.797 38 Q CB 2.444 30.858 28.738 -0.540 0.000 1.466 38 Q HN 0.471 nan 8.270 nan 0.000 0.436 39 E N -0.440 119.606 120.200 -0.257 0.000 2.199 39 E HA 0.668 5.018 4.350 0.000 0.000 0.269 39 E C -1.106 175.575 176.600 0.136 0.000 0.899 39 E CA -0.449 55.922 56.400 -0.048 0.000 0.772 39 E CB 1.600 31.284 29.700 -0.026 0.000 1.155 39 E HN 0.737 nan 8.360 nan 0.000 0.408 40 G N 1.432 110.400 108.800 0.281 0.000 2.682 40 G HA2 0.413 4.373 3.960 0.000 0.000 0.303 40 G HA3 0.413 4.373 3.960 0.000 0.000 0.303 40 G C -1.241 173.733 174.900 0.123 0.000 1.341 40 G CA -0.489 44.746 45.100 0.226 0.000 0.784 40 G HN 0.399 nan 8.290 nan 0.000 0.497 41 T N 0.405 114.995 114.554 0.059 0.000 2.829 41 T HA 0.510 4.860 4.350 0.000 0.000 0.280 41 T C -0.114 174.598 174.700 0.020 0.000 0.999 41 T CA -0.323 61.799 62.100 0.036 0.000 0.983 41 T CB 1.784 70.669 68.868 0.028 0.000 0.968 41 T HN 0.470 nan 8.240 nan 0.000 0.446 42 V N 4.180 124.103 119.914 0.015 0.000 2.479 42 V HA 0.074 4.194 4.120 0.000 0.000 0.281 42 V C 1.148 177.255 176.094 0.022 0.000 1.031 42 V CA 0.067 62.368 62.300 0.001 0.000 1.038 42 V CB 0.647 32.467 31.823 -0.005 0.000 0.981 42 V HN 0.865 nan 8.190 nan 0.000 0.478 43 V N 3.553 123.490 119.914 0.038 0.000 2.949 43 V HA 0.447 4.567 4.120 0.000 0.000 0.245 43 V C 0.822 176.925 176.094 0.016 0.000 1.086 43 V CA 1.153 63.486 62.300 0.056 0.000 1.097 43 V CB 0.186 32.088 31.823 0.132 0.000 0.762 43 V HN 0.928 nan 8.190 nan 0.000 0.470 44 A N 0.216 123.033 122.820 -0.005 0.000 2.574 44 A HA 0.748 5.068 4.320 0.000 0.000 0.297 44 A C -1.144 176.419 177.584 -0.035 0.000 1.062 44 A CA -0.192 51.829 52.037 -0.027 0.000 0.686 44 A CB 2.108 21.081 19.000 -0.045 0.000 1.285 44 A HN 0.681 nan 8.150 nan 0.000 0.403 45 V N -0.248 119.643 119.914 -0.039 0.000 2.823 45 V HA 0.970 5.090 4.120 0.000 0.000 0.312 45 V C 0.437 176.500 176.094 -0.052 0.000 1.072 45 V CA -0.003 62.271 62.300 -0.044 0.000 0.937 45 V CB 1.316 33.115 31.823 -0.040 0.000 1.013 45 V HN 1.729 nan 8.190 nan 0.000 0.430 46 G N 2.635 111.402 108.800 -0.057 0.000 2.634 46 G HA2 0.506 4.466 3.960 0.000 0.000 0.255 46 G HA3 0.506 4.466 3.960 0.000 0.000 0.255 46 G C -1.057 173.793 174.900 -0.083 0.000 1.205 46 G CA -0.698 44.364 45.100 -0.065 0.000 0.884 46 G HN 0.728 nan 8.290 nan 0.000 0.549 47 P HA 0.081 nan 4.420 nan 0.000 0.220 47 P C 0.869 178.058 177.300 -0.184 0.000 1.148 47 P CA 1.491 64.503 63.100 -0.146 0.000 0.803 47 P CB 0.161 31.756 31.700 -0.175 0.000 0.782 48 G N 0.405 109.101 108.800 -0.174 0.000 2.539 48 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 48 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 48 G C -0.987 173.774 174.900 -0.233 0.000 1.258 48 G CA -0.881 44.115 45.100 -0.173 0.000 0.846 48 G HN 0.446 nan 8.290 nan 0.000 0.647 49 R N -0.536 119.872 120.500 -0.153 0.000 2.441 49 R HA 0.537 4.877 4.340 0.000 0.000 0.284 49 R C -0.288 175.938 176.300 -0.124 0.000 1.070 49 R CA -0.705 55.333 56.100 -0.104 0.000 1.047 49 R CB 0.907 31.203 30.300 -0.006 0.000 1.016 49 R HN 0.484 nan 8.270 nan 0.000 0.477 50 W N 2.393 123.690 121.300 -0.005 0.000 2.170 50 W HA -0.002 4.658 4.660 0.000 0.000 0.342 50 W C 0.432 176.949 176.519 -0.002 0.000 1.294 50 W CA 0.040 57.383 57.345 -0.004 0.000 1.246 50 W CB 0.264 29.721 29.460 -0.004 0.000 1.156 50 W HN 0.678 nan 8.180 nan 0.000 0.572 51 D N 0.007 120.561 120.400 0.257 0.000 2.393 51 D HA 0.010 4.650 4.640 0.000 0.000 0.246 51 D C 1.195 177.579 176.300 0.140 0.000 1.275 51 D CA -0.127 53.962 54.000 0.148 0.000 0.979 51 D CB 0.301 41.167 40.800 0.109 0.000 1.101 51 D HN 0.665 nan 8.370 nan 0.000 0.505 52 E N 0.149 120.400 120.200 0.086 0.000 2.021 52 E HA -0.321 4.029 4.350 0.000 0.000 0.200 52 E C 0.983 177.613 176.600 0.051 0.000 1.015 52 E CA 1.521 57.957 56.400 0.060 0.000 0.824 52 E CB -0.500 29.225 29.700 0.041 0.000 0.762 52 E HN 0.446 nan 8.360 nan 0.000 0.454 53 D N 0.572 121.002 120.400 0.050 0.000 2.108 53 D HA -0.060 4.580 4.640 0.000 0.000 0.190 53 D C 1.239 177.555 176.300 0.026 0.000 0.995 53 D CA 2.577 56.598 54.000 0.034 0.000 0.834 53 D CB -0.407 40.416 40.800 0.039 0.000 0.967 53 D HN 0.533 nan 8.370 nan 0.000 0.446 54 G N -1.093 107.752 108.800 0.074 0.000 2.189 54 G HA2 -0.133 3.827 3.960 0.000 0.000 0.113 54 G HA3 -0.133 3.827 3.960 0.000 0.000 0.113 54 G C 0.572 175.519 174.900 0.078 0.000 1.038 54 G CA -0.044 45.077 45.100 0.035 0.000 0.704 54 G HN 0.130 nan 8.290 nan 0.000 0.490 55 E N -0.457 119.861 120.200 0.197 0.000 2.364 55 E HA 0.180 4.530 4.350 0.000 0.000 0.203 55 E C 0.915 177.696 176.600 0.303 0.000 0.888 55 E CA 0.531 57.052 56.400 0.203 0.000 0.989 55 E CB 0.955 30.721 29.700 0.110 0.000 0.985 55 E HN 0.566 nan 8.360 nan 0.000 0.499 56 K N 0.500 121.064 120.400 0.273 0.000 2.477 56 K HA 0.354 4.674 4.320 0.000 0.000 0.255 56 K C -0.780 175.809 176.600 -0.018 0.000 0.952 56 K CA -0.727 55.630 56.287 0.117 0.000 0.826 56 K CB 1.812 34.342 32.500 0.051 0.000 1.331 56 K HN -0.261 nan 8.250 nan 0.000 0.437 57 R N 2.282 122.635 120.500 -0.245 0.000 2.404 57 R HA 0.377 4.717 4.340 0.000 0.000 0.291 57 R C -0.217 175.978 176.300 -0.175 0.000 1.025 57 R CA -0.560 55.321 56.100 -0.366 0.000 0.991 57 R CB 0.354 30.339 30.300 -0.526 0.000 1.053 57 R HN 0.588 nan 8.270 nan 0.000 0.479 58 I N 5.223 125.713 120.570 -0.134 0.000 2.308 58 I HA 0.157 4.327 4.170 0.000 0.000 0.293 58 I C -1.744 174.322 176.117 -0.086 0.000 1.078 58 I CA -1.819 59.436 61.300 -0.077 0.000 1.292 58 I CB 0.776 38.750 38.000 -0.044 0.000 1.423 58 I HN 0.155 nan 8.210 nan 0.000 0.493 59 P HA 0.029 nan 4.420 nan 0.000 0.266 59 P C -0.312 176.956 177.300 -0.052 0.000 1.186 59 P CA 0.131 63.190 63.100 -0.069 0.000 0.767 59 P CB 0.524 32.193 31.700 -0.053 0.000 0.820 60 L N 2.160 123.353 121.223 -0.050 0.000 2.469 60 L HA 0.222 4.562 4.340 0.000 0.000 0.253 60 L C 1.208 178.063 176.870 -0.025 0.000 1.143 60 L CA -0.077 54.741 54.840 -0.037 0.000 0.804 60 L CB 0.331 42.367 42.059 -0.038 0.000 1.214 60 L HN 0.337 nan 8.230 nan 0.000 0.476 61 D N 0.206 120.597 120.400 -0.016 0.000 2.368 61 D HA 0.139 4.779 4.640 0.000 0.000 0.218 61 D C -0.242 176.055 176.300 -0.005 0.000 1.112 61 D CA 0.368 54.363 54.000 -0.009 0.000 0.834 61 D CB 0.722 41.520 40.800 -0.003 0.000 0.953 61 D HN 0.237 nan 8.370 nan 0.000 0.505 62 V N -2.429 117.479 119.914 -0.009 0.000 3.001 62 V HA 0.972 5.092 4.120 0.000 0.000 0.314 62 V C -0.531 175.557 176.094 -0.011 0.000 1.099 62 V CA -1.095 61.202 62.300 -0.005 0.000 0.989 62 V CB 2.029 33.850 31.823 -0.003 0.000 1.040 62 V HN -0.026 nan 8.190 nan 0.000 0.434 63 A N 1.276 124.092 122.820 -0.007 0.000 2.566 63 A HA 0.748 5.068 4.320 0.000 0.000 0.292 63 A C -0.479 177.103 177.584 -0.004 0.000 1.112 63 A CA -0.924 51.107 52.037 -0.009 0.000 0.707 63 A CB 1.215 20.211 19.000 -0.008 0.000 1.302 63 A HN 0.993 nan 8.150 nan 0.000 0.409 64 E N 0.193 120.390 120.200 -0.004 0.000 2.442 64 E HA 0.336 4.686 4.350 0.000 0.000 0.262 64 E C 1.008 177.613 176.600 0.008 0.000 1.004 64 E CA 0.754 57.156 56.400 0.003 0.000 0.928 64 E CB 0.234 29.935 29.700 0.002 0.000 0.937 64 E HN 1.820 nan 8.360 nan 0.000 0.446 65 G N 2.799 111.607 108.800 0.014 0.000 2.268 65 G HA2 -0.235 3.725 3.960 0.000 0.000 0.240 65 G HA3 -0.235 3.725 3.960 0.000 0.000 0.240 65 G C -0.073 174.837 174.900 0.017 0.000 1.010 65 G CA 0.099 45.209 45.100 0.016 0.000 0.618 65 G HN 0.602 nan 8.290 nan 0.000 0.516 66 D N 1.720 122.129 120.400 0.015 0.000 2.443 66 D HA 0.456 5.097 4.640 0.000 0.000 0.239 66 D C 0.524 176.841 176.300 0.029 0.000 1.136 66 D CA 0.809 54.821 54.000 0.019 0.000 0.879 66 D CB 0.952 41.762 40.800 0.017 0.000 1.195 66 D HN 0.141 nan 8.370 nan 0.000 0.443 67 T N 1.321 115.895 114.554 0.033 0.000 2.799 67 T HA 0.494 4.844 4.350 0.000 0.000 0.286 67 T C 0.186 174.923 174.700 0.062 0.000 0.973 67 T CA -0.664 61.464 62.100 0.047 0.000 1.035 67 T CB 0.940 69.829 68.868 0.036 0.000 0.932 67 T HN 0.225 nan 8.240 nan 0.000 0.469 68 V N 1.198 121.174 119.914 0.104 0.000 3.102 68 V HA 0.744 4.864 4.120 0.000 0.000 0.312 68 V C -0.811 175.394 176.094 0.186 0.000 1.135 68 V CA -1.291 61.088 62.300 0.131 0.000 1.022 68 V CB 1.835 33.741 31.823 0.138 0.000 1.056 68 V HN 0.801 nan 8.190 nan 0.000 0.436 69 I N 2.838 123.490 120.570 0.136 0.000 2.404 69 I HA 0.726 4.896 4.170 0.000 0.000 0.293 69 I C -0.827 175.358 176.117 0.113 0.000 0.992 69 I CA -0.555 60.767 61.300 0.037 0.000 1.149 69 I CB 1.728 39.721 38.000 -0.010 0.000 1.315 69 I HN 0.953 nan 8.210 nan 0.000 0.446 70 Y N 2.751 123.061 120.300 0.016 0.000 2.638 70 Y HA 0.653 5.203 4.550 0.000 0.000 0.335 70 Y C -0.749 175.170 175.900 0.031 0.000 1.155 70 Y CA -1.440 56.673 58.100 0.023 0.000 1.046 70 Y CB 0.842 39.315 38.460 0.023 0.000 1.303 70 Y HN 0.467 nan 8.280 nan 0.000 0.460 71 S N 0.505 116.324 115.700 0.198 0.000 2.480 71 S HA 0.395 4.865 4.470 0.000 0.000 0.286 71 S C -0.042 174.722 174.600 0.274 0.000 1.180 71 S CA -0.945 57.344 58.200 0.149 0.000 1.075 71 S CB 1.673 64.964 63.200 0.151 0.000 0.996 71 S HN 0.796 nan 8.310 nan 0.000 0.487 72 K N 0.772 121.303 120.400 0.218 0.000 2.366 72 K HA -0.003 4.317 4.320 0.000 0.000 0.198 72 K C -0.006 176.710 176.600 0.193 0.000 1.044 72 K CA 0.257 56.685 56.287 0.235 0.000 0.973 72 K CB -0.153 32.452 32.500 0.175 0.000 0.767 72 K HN 0.717 nan 8.250 nan 0.000 0.475 73 Y N 1.557 121.901 120.300 0.072 0.000 2.717 73 Y HA 0.011 4.561 4.550 0.000 0.000 0.330 73 Y C 1.333 177.263 175.900 0.050 0.000 1.217 73 Y CA 1.105 59.235 58.100 0.050 0.000 1.506 73 Y CB 0.257 38.739 38.460 0.036 0.000 1.268 73 Y HN 0.420 nan 8.280 nan 0.000 0.561 74 G N 3.167 111.610 108.800 -0.595 0.000 2.184 74 G HA2 -0.264 3.697 3.960 0.000 0.000 0.264 74 G HA3 -0.264 3.697 3.960 0.000 0.000 0.264 74 G C 0.558 175.354 174.900 -0.174 0.000 0.975 74 G CA 0.247 45.073 45.100 -0.456 0.000 0.642 74 G HN 1.268 nan 8.290 nan 0.000 0.536 75 G N -0.902 107.851 108.800 -0.079 0.000 2.537 75 G HA2 0.565 4.526 3.960 0.000 0.000 0.273 75 G HA3 0.565 4.526 3.960 0.000 0.000 0.273 75 G C -0.218 174.668 174.900 -0.022 0.000 1.189 75 G CA 0.637 45.722 45.100 -0.024 0.000 0.881 75 G HN 0.623 nan 8.290 nan 0.000 0.535 76 T N 0.749 115.295 114.554 -0.013 0.000 2.815 76 T HA 0.306 4.656 4.350 0.000 0.000 0.289 76 T C -0.131 174.581 174.700 0.020 0.000 1.000 76 T CA -0.389 61.709 62.100 -0.004 0.000 0.958 76 T CB 1.648 70.507 68.868 -0.016 0.000 0.944 76 T HN 0.611 nan 8.240 nan 0.000 0.442 77 E N 3.401 123.622 120.200 0.035 0.000 2.373 77 E HA 0.319 4.669 4.350 0.000 0.000 0.267 77 E C -0.746 175.894 176.600 0.067 0.000 1.032 77 E CA -0.373 56.062 56.400 0.060 0.000 0.889 77 E CB 0.437 30.172 29.700 0.058 0.000 0.984 77 E HN 0.357 nan 8.360 nan 0.000 0.425 78 I N 4.290 124.927 120.570 0.112 0.000 2.548 78 I HA 0.251 4.421 4.170 0.000 0.000 0.287 78 I C -0.476 175.776 176.117 0.225 0.000 1.103 78 I CA -0.619 60.751 61.300 0.117 0.000 1.049 78 I CB 1.614 39.649 38.000 0.057 0.000 1.232 78 I HN 0.527 nan 8.210 nan 0.000 0.429 79 K N 5.496 126.011 120.400 0.190 0.000 2.156 79 K HA 0.622 4.942 4.320 0.000 0.000 0.254 79 K C -1.540 175.241 176.600 0.302 0.000 0.950 79 K CA -0.834 55.602 56.287 0.247 0.000 0.849 79 K CB 2.905 35.492 32.500 0.145 0.000 1.100 79 K HN 0.562 nan 8.250 nan 0.000 0.434 80 Y N 1.639 122.046 120.300 0.179 0.000 2.333 80 Y HA 0.055 4.605 4.550 0.000 0.000 0.319 80 Y C -1.079 174.908 175.900 0.145 0.000 1.200 80 Y CA -0.647 57.518 58.100 0.108 0.000 1.084 80 Y CB 0.988 39.453 38.460 0.008 0.000 1.268 80 Y HN 0.794 nan 8.280 nan 0.000 0.422 81 N N 3.773 122.239 118.700 -0.390 0.000 2.758 81 N HA -0.186 4.554 4.740 0.000 0.000 0.248 81 N C 0.890 176.339 175.510 -0.101 0.000 1.076 81 N CA 1.901 54.758 53.050 -0.323 0.000 0.696 81 N CB -1.303 36.929 38.487 -0.425 0.000 0.979 81 N HN 1.492 nan 8.380 nan 0.000 0.550 82 G N -1.653 107.125 108.800 -0.036 0.000 2.228 82 G HA2 -0.380 3.580 3.960 0.000 0.000 0.270 82 G HA3 -0.380 3.580 3.960 0.000 0.000 0.270 82 G C -0.136 174.776 174.900 0.019 0.000 0.976 82 G CA 0.872 45.971 45.100 -0.001 0.000 0.636 82 G HN 0.487 nan 8.290 nan 0.000 0.542 83 E N 1.345 121.577 120.200 0.055 0.000 2.289 83 E HA 0.332 4.682 4.350 0.000 0.000 0.278 83 E C 0.399 176.991 176.600 -0.013 0.000 1.032 83 E CA -0.197 56.203 56.400 -0.001 0.000 0.854 83 E CB 0.832 30.538 29.700 0.011 0.000 1.046 83 E HN 0.610 nan 8.360 nan 0.000 0.409 84 E N 2.296 122.406 120.200 -0.150 0.000 2.289 84 E HA 0.233 4.583 4.350 0.000 0.000 0.278 84 E C -0.799 175.629 176.600 -0.288 0.000 1.032 84 E CA 0.012 56.357 56.400 -0.091 0.000 0.854 84 E CB 0.665 30.337 29.700 -0.047 0.000 1.046 84 E HN 0.334 nan 8.360 nan 0.000 0.409 85 Y N 1.222 121.545 120.300 0.038 0.000 2.605 85 Y HA 0.563 5.113 4.550 0.000 0.000 0.343 85 Y C -0.697 175.201 175.900 -0.004 0.000 1.036 85 Y CA -1.095 57.013 58.100 0.014 0.000 1.065 85 Y CB 1.514 39.982 38.460 0.012 0.000 1.288 85 Y HN 0.350 nan 8.280 nan 0.000 0.481 86 L N 2.156 123.458 121.223 0.131 0.000 2.464 86 L HA 0.627 4.967 4.340 0.000 0.000 0.266 86 L C -1.749 175.107 176.870 -0.023 0.000 0.965 86 L CA -0.332 54.526 54.840 0.030 0.000 0.833 86 L CB 1.582 43.627 42.059 -0.024 0.000 1.296 86 L HN 0.528 nan 8.230 nan 0.000 0.405 87 I N 6.403 126.960 120.570 -0.022 0.000 2.312 87 I HA 0.493 4.663 4.170 0.000 0.000 0.290 87 I C -0.429 175.656 176.117 -0.054 0.000 1.008 87 I CA -0.510 60.763 61.300 -0.044 0.000 1.226 87 I CB 1.012 38.990 38.000 -0.037 0.000 1.371 87 I HN 0.546 nan 8.210 nan 0.000 0.468 88 L N 2.361 123.542 121.223 -0.071 0.000 2.322 88 L HA 0.718 5.058 4.340 0.000 0.000 0.252 88 L C -0.408 176.436 176.870 -0.044 0.000 1.055 88 L CA -0.841 53.966 54.840 -0.055 0.000 0.849 88 L CB 1.859 43.884 42.059 -0.057 0.000 1.446 88 L HN 0.267 nan 8.230 nan 0.000 0.416 89 S N 0.019 115.705 115.700 -0.024 0.000 2.580 89 S HA 0.431 4.901 4.470 0.000 0.000 0.274 89 S C 1.096 175.692 174.600 -0.007 0.000 1.329 89 S CA -0.045 58.146 58.200 -0.014 0.000 1.036 89 S CB 1.600 64.799 63.200 -0.003 0.000 0.919 89 S HN 0.836 nan 8.310 nan 0.000 0.515 90 A N 2.371 125.186 122.820 -0.009 0.000 2.067 90 A HA -0.131 4.189 4.320 0.000 0.000 0.219 90 A C 2.070 179.663 177.584 0.015 0.000 1.158 90 A CA 1.233 53.268 52.037 -0.004 0.000 0.661 90 A CB -0.527 18.465 19.000 -0.013 0.000 0.801 90 A HN 0.894 nan 8.150 nan 0.000 0.452 91 R N -0.830 119.682 120.500 0.019 0.000 2.280 91 R HA -0.037 4.303 4.340 0.000 0.000 0.207 91 R C 0.306 176.635 176.300 0.050 0.000 1.043 91 R CA 1.454 57.573 56.100 0.031 0.000 1.006 91 R CB -0.391 29.928 30.300 0.031 0.000 0.885 91 R HN 0.194 nan 8.270 nan 0.000 0.467 92 D N 0.726 121.161 120.400 0.059 0.000 2.333 92 D HA 0.055 4.695 4.640 0.000 0.000 0.208 92 D C -0.024 176.349 176.300 0.121 0.000 0.984 92 D CA 0.325 54.382 54.000 0.095 0.000 0.873 92 D CB 0.412 41.275 40.800 0.105 0.000 0.935 92 D HN -0.012 nan 8.370 nan 0.000 0.521 93 V N 2.106 122.077 119.914 0.095 0.000 2.508 93 V HA 0.066 4.186 4.120 0.000 0.000 0.281 93 V C 1.633 177.780 176.094 0.087 0.000 1.041 93 V CA -0.028 62.342 62.300 0.116 0.000 1.016 93 V CB 1.358 33.224 31.823 0.072 0.000 0.984 93 V HN 0.018 nan 8.190 nan 0.000 0.478 94 L N 3.576 124.854 121.223 0.092 0.000 2.130 94 L HA 0.464 4.804 4.340 0.000 0.000 0.200 94 L C 0.986 177.881 176.870 0.042 0.000 1.075 94 L CA 1.281 56.154 54.840 0.055 0.000 0.768 94 L CB -0.107 41.975 42.059 0.039 0.000 0.933 94 L HN 0.788 nan 8.230 nan 0.000 0.451 95 A N -1.002 121.846 122.820 0.047 0.000 2.610 95 A HA 0.628 4.948 4.320 0.000 0.000 0.291 95 A C -1.385 176.224 177.584 0.042 0.000 1.086 95 A CA -0.447 51.611 52.037 0.035 0.000 0.677 95 A CB 1.348 20.362 19.000 0.022 0.000 1.278 95 A HN -0.195 nan 8.150 nan 0.000 0.414 96 V N 0.789 120.722 119.914 0.032 0.000 2.472 96 V HA 0.511 4.631 4.120 0.000 0.000 0.290 96 V C -0.224 175.885 176.094 0.025 0.000 1.037 96 V CA -0.546 61.774 62.300 0.032 0.000 0.908 96 V CB 1.424 33.261 31.823 0.024 0.000 0.985 96 V HN 0.646 nan 8.190 nan 0.000 0.454 97 V N 4.534 124.464 119.914 0.026 0.000 2.370 97 V HA 0.613 4.733 4.120 0.000 0.000 0.279 97 V C 0.247 176.351 176.094 0.016 0.000 1.029 97 V CA -0.169 62.142 62.300 0.018 0.000 0.870 97 V CB 1.415 33.249 31.823 0.018 0.000 0.984 97 V HN 1.050 nan 8.190 nan 0.000 0.451 98 S N 3.946 119.652 115.700 0.011 0.000 2.599 98 S HA 0.797 5.267 4.470 0.000 0.000 0.294 98 S C -0.548 174.056 174.600 0.007 0.000 1.094 98 S CA -1.158 57.048 58.200 0.010 0.000 0.931 98 S CB 2.111 65.316 63.200 0.009 0.000 1.093 98 S HN 0.462 nan 8.310 nan 0.000 0.488 99 K N 0.000 120.404 120.400 0.006 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.005 0.000 0.838 99 K CB 0.000 32.503 32.500 0.004 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543