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_A DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.100 52.037 0.104 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 K N 0.488 120.936 120.400 0.081 0.000 1.987 2 K HA -0.096 4.224 4.320 0.000 0.000 0.216 2 K C 1.156 177.743 176.600 -0.021 0.000 1.051 2 K CA 2.346 58.655 56.287 0.037 0.000 0.942 2 K CB -0.299 32.237 32.500 0.059 0.000 0.722 2 K HN 1.187 nan 8.250 nan 0.000 0.444 3 V N 0.263 120.134 119.914 -0.072 0.000 2.963 3 V HA 0.163 4.283 4.120 0.000 0.000 0.306 3 V C -0.604 175.359 176.094 -0.217 0.000 1.077 3 V CA -0.425 61.759 62.300 -0.194 0.000 1.124 3 V CB 1.053 32.642 31.823 -0.390 0.000 0.987 3 V HN 0.507 nan 8.190 nan 0.000 0.487 4 N N 2.739 121.324 118.700 -0.192 0.000 2.549 4 N HA 0.472 5.212 4.740 0.000 0.000 0.290 4 N C -1.169 174.240 175.510 -0.168 0.000 1.122 4 N CA -0.608 52.341 53.050 -0.169 0.000 0.885 4 N CB 1.393 39.818 38.487 -0.103 0.000 1.455 4 N HN 0.838 nan 8.380 nan 0.000 0.521 5 I N 2.920 123.369 120.570 -0.202 0.000 2.416 5 I HA 0.183 4.354 4.170 0.000 0.000 0.288 5 I C 0.049 176.092 176.117 -0.122 0.000 1.051 5 I CA -0.161 61.035 61.300 -0.174 0.000 1.375 5 I CB 0.861 38.729 38.000 -0.219 0.000 1.407 5 I HN 0.375 nan 8.210 nan 0.000 0.516 6 K N 7.567 127.910 120.400 -0.095 0.000 2.473 6 K HA 0.405 4.725 4.320 0.000 0.000 0.246 6 K C -2.423 174.139 176.600 -0.064 0.000 1.011 6 K CA -1.657 54.586 56.287 -0.073 0.000 0.984 6 K CB 1.008 33.472 32.500 -0.060 0.000 1.250 6 K HN 0.262 nan 8.250 nan 0.000 0.454 7 P HA 0.024 nan 4.420 nan 0.000 0.266 7 P C -0.595 176.675 177.300 -0.050 0.000 1.195 7 P CA -0.008 63.058 63.100 -0.057 0.000 0.768 7 P CB 0.606 32.271 31.700 -0.058 0.000 0.838 8 L N 1.926 123.124 121.223 -0.042 0.000 2.352 8 L HA 0.332 4.672 4.340 0.000 0.000 0.269 8 L C 1.141 177.988 176.870 -0.038 0.000 1.034 8 L CA -0.658 54.161 54.840 -0.034 0.000 0.806 8 L CB 0.754 42.802 42.059 -0.018 0.000 1.244 8 L HN 0.464 nan 8.230 nan 0.000 0.447 9 E N 1.081 121.256 120.200 -0.043 0.000 3.259 9 E HA -0.318 4.033 4.350 0.000 0.000 0.332 9 E C 0.099 176.656 176.600 -0.072 0.000 1.477 9 E CA 2.023 58.391 56.400 -0.054 0.000 1.742 9 E CB -0.488 29.201 29.700 -0.019 0.000 1.842 9 E HN 0.974 nan 8.360 nan 0.000 0.499 10 D N 0.922 121.290 120.400 -0.054 0.000 2.491 10 D HA 0.151 4.791 4.640 0.000 0.000 0.228 10 D C -0.342 175.932 176.300 -0.043 0.000 1.183 10 D CA 0.091 54.059 54.000 -0.053 0.000 0.827 10 D CB -0.173 40.602 40.800 -0.042 0.000 0.989 10 D HN 0.181 nan 8.370 nan 0.000 0.494 11 K N 0.476 120.849 120.400 -0.044 0.000 2.087 11 K HA 0.623 4.943 4.320 0.000 0.000 0.255 11 K C 0.368 176.937 176.600 -0.051 0.000 0.988 11 K CA -0.781 55.479 56.287 -0.045 0.000 0.915 11 K CB 1.837 34.312 32.500 -0.043 0.000 1.043 11 K HN 0.205 nan 8.250 nan 0.000 0.457 12 I N -1.620 118.916 120.570 -0.057 0.000 2.969 12 I HA 0.479 4.649 4.170 0.000 0.000 0.307 12 I C -1.508 174.568 176.117 -0.068 0.000 1.149 12 I CA -1.478 59.785 61.300 -0.061 0.000 1.008 12 I CB 1.545 39.508 38.000 -0.062 0.000 1.232 12 I HN 0.313 nan 8.210 nan 0.000 0.435 13 L N 4.510 125.700 121.223 -0.054 0.000 2.296 13 L HA 0.730 5.070 4.340 0.000 0.000 0.286 13 L C -0.977 175.885 176.870 -0.013 0.000 1.023 13 L CA -0.327 54.495 54.840 -0.030 0.000 0.812 13 L CB 1.579 43.620 42.059 -0.031 0.000 1.223 13 L HN 0.547 nan 8.230 nan 0.000 0.421 14 V N 4.703 124.599 119.914 -0.030 0.000 2.735 14 V HA 0.429 4.549 4.120 0.000 0.000 0.310 14 V C -0.497 175.594 176.094 -0.006 0.000 1.061 14 V CA -0.682 61.571 62.300 -0.079 0.000 0.913 14 V CB 1.856 33.467 31.823 -0.353 0.000 1.005 14 V HN 0.793 nan 8.190 nan 0.000 0.428 15 Q N 2.938 122.721 119.800 -0.027 0.000 2.360 15 Q HA 0.648 4.988 4.340 0.000 0.000 0.254 15 Q C -0.049 175.881 176.000 -0.116 0.000 0.975 15 Q CA -0.573 55.105 55.803 -0.208 0.000 0.912 15 Q CB 1.375 29.973 28.738 -0.235 0.000 1.212 15 Q HN 0.952 nan 8.270 nan 0.000 0.452 16 A N 4.684 127.440 122.820 -0.106 0.000 2.524 16 A HA 0.161 4.481 4.320 0.000 0.000 0.250 16 A C -0.645 176.929 177.584 -0.018 0.000 1.078 16 A CA -0.253 51.798 52.037 0.023 0.000 0.761 16 A CB 0.073 19.101 19.000 0.047 0.000 1.012 16 A HN 0.814 nan 8.150 nan 0.000 0.500 17 N N 2.787 121.502 118.700 0.025 0.000 2.511 17 N HA 0.452 5.193 4.740 0.000 0.000 0.249 17 N C -0.192 175.317 175.510 -0.000 0.000 0.971 17 N CA -0.353 52.697 53.050 0.000 0.000 0.938 17 N CB 1.454 39.947 38.487 0.010 0.000 1.131 17 N HN 0.824 nan 8.380 nan 0.000 0.505 18 E N 0.822 121.016 120.200 -0.010 0.000 2.299 18 E HA 0.716 5.066 4.350 0.000 0.000 0.260 18 E C -1.836 174.757 176.600 -0.012 0.000 1.288 18 E CA -1.013 55.381 56.400 -0.010 0.000 0.904 18 E CB 0.641 30.336 29.700 -0.008 0.000 1.562 18 E HN 0.235 nan 8.360 nan 0.000 0.462 19 A N 0.298 123.112 122.820 -0.010 0.000 2.566 19 A HA 0.524 4.845 4.320 0.000 0.000 0.297 19 A C -1.213 176.367 177.584 -0.007 0.000 1.059 19 A CA -0.618 51.414 52.037 -0.009 0.000 0.691 19 A CB 0.939 19.934 19.000 -0.009 0.000 1.282 19 A HN 0.500 nan 8.150 nan 0.000 0.401 20 E N 1.841 122.038 120.200 -0.005 0.000 2.614 20 E HA 0.157 4.507 4.350 0.000 0.000 0.245 20 E C -0.222 176.375 176.600 -0.004 0.000 1.039 20 E CA 0.526 56.925 56.400 -0.003 0.000 0.948 20 E CB 0.078 29.777 29.700 -0.001 0.000 0.937 20 E HN 0.503 nan 8.360 nan 0.000 0.498 21 T N 2.944 117.495 114.554 -0.004 0.000 2.870 21 T HA 0.119 4.469 4.350 0.000 0.000 0.300 21 T C 0.494 175.191 174.700 -0.004 0.000 0.989 21 T CA -0.437 61.660 62.100 -0.005 0.000 1.139 21 T CB 0.724 69.588 68.868 -0.006 0.000 0.920 21 T HN 0.516 nan 8.240 nan 0.000 0.537 22 T N 0.471 115.023 114.554 -0.004 0.000 2.907 22 T HA 0.550 4.900 4.350 0.000 0.000 0.284 22 T C 0.528 175.227 174.700 -0.003 0.000 1.004 22 T CA -0.989 61.109 62.100 -0.003 0.000 1.063 22 T CB 0.937 69.803 68.868 -0.003 0.000 0.992 22 T HN 0.636 nan 8.240 nan 0.000 0.483 23 T N 0.130 114.683 114.554 -0.003 0.000 2.899 23 T HA 0.557 4.907 4.350 0.000 0.000 0.284 23 T C 1.783 176.482 174.700 -0.003 0.000 1.004 23 T CA -0.446 61.652 62.100 -0.003 0.000 1.043 23 T CB 0.769 69.636 68.868 -0.002 0.000 1.013 23 T HN 0.908 nan 8.240 nan 0.000 0.518 24 A N 1.587 124.405 122.820 -0.003 0.000 1.978 24 A HA -0.044 4.276 4.320 0.000 0.000 0.220 24 A C 2.471 180.053 177.584 -0.002 0.000 1.170 24 A CA 1.870 53.905 52.037 -0.003 0.000 0.636 24 A CB -1.314 17.685 19.000 -0.003 0.000 0.810 24 A HN 0.849 nan 8.150 nan 0.000 0.448 25 S N -1.651 114.048 115.700 -0.002 0.000 2.489 25 S HA 0.329 4.799 4.470 0.000 0.000 0.228 25 S C 1.233 175.833 174.600 -0.001 0.000 0.995 25 S CA 0.842 59.041 58.200 -0.001 0.000 0.934 25 S CB -0.021 63.179 63.200 -0.001 0.000 0.771 25 S HN 1.759 nan 8.310 nan 0.000 0.522 26 G N 1.141 109.940 108.800 -0.001 0.000 2.309 26 G HA2 -0.144 3.816 3.960 0.000 0.000 0.183 26 G HA3 -0.144 3.816 3.960 0.000 0.000 0.183 26 G C -0.474 174.425 174.900 -0.001 0.000 1.063 26 G CA -0.572 44.528 45.100 -0.001 0.000 0.768 26 G HN 0.368 nan 8.290 nan 0.000 0.490 27 L N -0.405 120.818 121.223 -0.001 0.000 2.370 27 L HA 0.870 5.210 4.340 0.000 0.000 0.266 27 L C 0.145 177.015 176.870 -0.000 0.000 1.002 27 L CA -1.539 53.301 54.840 -0.000 0.000 0.818 27 L CB 2.361 44.420 42.059 -0.000 0.000 1.325 27 L HN 0.274 nan 8.230 nan 0.000 0.418 28 V N 3.569 123.483 119.914 0.000 0.000 2.409 28 V HA 0.591 4.711 4.120 0.000 0.000 0.291 28 V C -0.595 175.500 176.094 0.002 0.000 1.020 28 V CA -0.186 62.114 62.300 0.001 0.000 0.848 28 V CB 1.420 33.243 31.823 0.000 0.000 0.990 28 V HN 0.614 nan 8.190 nan 0.000 0.430 29 I N 7.257 127.828 120.570 0.002 0.000 2.464 29 I HA 0.497 4.667 4.170 0.000 0.000 0.277 29 I C -1.844 174.276 176.117 0.004 0.000 1.040 29 I CA -1.466 59.836 61.300 0.003 0.000 1.153 29 I CB 0.917 38.919 38.000 0.002 0.000 1.274 29 I HN 0.491 nan 8.210 nan 0.000 0.469 30 P HA 0.025 nan 4.420 nan 0.000 0.281 30 P C -0.579 176.727 177.300 0.010 0.000 1.274 30 P CA -0.066 63.039 63.100 0.009 0.000 0.794 30 P CB 0.444 32.151 31.700 0.012 0.000 1.201 31 D N -1.449 118.959 120.400 0.014 0.000 2.432 31 D HA 0.148 4.788 4.640 0.000 0.000 0.265 31 D C 0.363 176.680 176.300 0.028 0.000 1.160 31 D CA -0.214 53.797 54.000 0.017 0.000 0.911 31 D CB -0.131 40.678 40.800 0.015 0.000 1.052 31 D HN 0.053 nan 8.370 nan 0.000 0.508 32 T N 1.085 115.655 114.554 0.027 0.000 2.867 32 T HA -0.047 4.303 4.350 0.000 0.000 0.268 32 T C 1.898 176.626 174.700 0.046 0.000 1.057 32 T CA 1.244 63.365 62.100 0.034 0.000 1.136 32 T CB 0.063 68.948 68.868 0.028 0.000 0.874 32 T HN 0.483 nan 8.240 nan 0.000 0.466 33 A N 1.258 124.105 122.820 0.044 0.000 1.933 33 A HA -0.040 4.280 4.320 0.000 0.000 0.218 33 A C 1.083 178.720 177.584 0.089 0.000 1.175 33 A CA 1.055 53.127 52.037 0.058 0.000 0.628 33 A CB -0.139 18.881 19.000 0.035 0.000 0.814 33 A HN 0.345 nan 8.150 nan 0.000 0.444 34 K N -0.963 119.481 120.400 0.073 0.000 3.161 34 K HA -0.125 4.195 4.320 0.000 0.000 0.270 34 K C -0.046 176.619 176.600 0.108 0.000 1.115 34 K CA 0.986 57.330 56.287 0.095 0.000 0.789 34 K CB -1.815 30.759 32.500 0.123 0.000 1.256 34 K HN 0.718 nan 8.250 nan 0.000 0.492 35 E N 0.052 120.282 120.200 0.050 0.000 2.431 35 E HA 0.059 4.409 4.350 0.000 0.000 0.200 35 E C 0.564 177.159 176.600 -0.008 0.000 0.995 35 E CA 0.098 56.504 56.400 0.009 0.000 0.915 35 E CB 0.516 30.194 29.700 -0.037 0.000 0.930 35 E HN 0.285 nan 8.360 nan 0.000 0.496 36 K N 2.476 122.871 120.400 -0.009 0.000 2.174 36 K HA 0.200 4.520 4.320 0.000 0.000 0.275 36 K C -2.358 174.208 176.600 -0.057 0.000 1.015 36 K CA -1.965 54.303 56.287 -0.033 0.000 0.933 36 K CB 1.122 33.601 32.500 -0.034 0.000 1.025 36 K HN -0.134 nan 8.250 nan 0.000 0.463 37 P HA 0.071 nan 4.420 nan 0.000 0.274 37 P C -1.035 176.105 177.300 -0.267 0.000 1.246 37 P CA -0.233 62.768 63.100 -0.165 0.000 0.795 37 P CB 1.136 32.760 31.700 -0.126 0.000 1.006 38 Q N -0.507 118.958 119.800 -0.558 0.000 2.683 38 Q HA 0.381 4.721 4.340 0.000 0.000 0.302 38 Q C -1.046 174.570 176.000 -0.640 0.000 1.042 38 Q CA -0.765 54.689 55.803 -0.581 0.000 0.773 38 Q CB 2.367 30.765 28.738 -0.566 0.000 1.508 38 Q HN 0.450 nan 8.270 nan 0.000 0.459 39 E N -0.644 119.387 120.200 -0.281 0.000 2.222 39 E HA 0.677 5.027 4.350 0.000 0.000 0.267 39 E C -1.228 175.456 176.600 0.141 0.000 0.884 39 E CA -0.455 55.910 56.400 -0.059 0.000 0.764 39 E CB 1.762 31.442 29.700 -0.033 0.000 1.169 39 E HN 0.748 nan 8.360 nan 0.000 0.413 40 G N 1.311 110.282 108.800 0.285 0.000 2.682 40 G HA2 0.406 4.366 3.960 0.000 0.000 0.303 40 G HA3 0.406 4.366 3.960 0.000 0.000 0.303 40 G C -1.268 173.706 174.900 0.123 0.000 1.341 40 G CA -0.461 44.773 45.100 0.224 0.000 0.784 40 G HN 0.376 nan 8.290 nan 0.000 0.497 41 T N 0.530 115.119 114.554 0.058 0.000 2.807 41 T HA 0.501 4.852 4.350 0.000 0.000 0.279 41 T C -0.012 174.701 174.700 0.021 0.000 0.993 41 T CA -0.301 61.821 62.100 0.037 0.000 0.970 41 T CB 1.720 70.605 68.868 0.028 0.000 0.950 41 T HN 0.478 nan 8.240 nan 0.000 0.441 42 V N 4.283 124.206 119.914 0.016 0.000 2.485 42 V HA 0.052 4.172 4.120 0.000 0.000 0.287 42 V C 1.146 177.254 176.094 0.023 0.000 1.022 42 V CA 0.203 62.504 62.300 0.002 0.000 1.067 42 V CB 0.694 32.515 31.823 -0.003 0.000 0.967 42 V HN 0.854 nan 8.190 nan 0.000 0.479 43 V N 3.652 123.588 119.914 0.037 0.000 3.085 43 V HA 0.463 4.583 4.120 0.000 0.000 0.245 43 V C 0.765 176.868 176.094 0.014 0.000 1.114 43 V CA 1.150 63.485 62.300 0.057 0.000 1.108 43 V CB 0.430 32.337 31.823 0.139 0.000 0.798 43 V HN 0.945 nan 8.190 nan 0.000 0.471 44 A N 0.215 123.030 122.820 -0.008 0.000 2.547 44 A HA 0.727 5.047 4.320 0.000 0.000 0.297 44 A C -1.142 176.419 177.584 -0.037 0.000 1.056 44 A CA -0.240 51.779 52.037 -0.030 0.000 0.688 44 A CB 2.005 20.975 19.000 -0.050 0.000 1.282 44 A HN 0.600 nan 8.150 nan 0.000 0.400 45 V N -0.079 119.811 119.914 -0.041 0.000 2.769 45 V HA 0.978 5.098 4.120 0.000 0.000 0.312 45 V C 0.507 176.569 176.094 -0.055 0.000 1.061 45 V CA -0.024 62.249 62.300 -0.046 0.000 0.931 45 V CB 1.281 33.079 31.823 -0.042 0.000 1.010 45 V HN 1.668 nan 8.190 nan 0.000 0.433 46 G N 2.339 111.103 108.800 -0.060 0.000 2.616 46 G HA2 0.513 4.473 3.960 0.000 0.000 0.268 46 G HA3 0.513 4.473 3.960 0.000 0.000 0.268 46 G C -1.062 173.786 174.900 -0.087 0.000 1.213 46 G CA -0.694 44.365 45.100 -0.069 0.000 0.926 46 G HN 0.710 nan 8.290 nan 0.000 0.523 47 P HA 0.097 nan 4.420 nan 0.000 0.219 47 P C 0.874 178.061 177.300 -0.188 0.000 1.150 47 P CA 1.548 64.559 63.100 -0.149 0.000 0.814 47 P CB 0.211 31.806 31.700 -0.175 0.000 0.787 48 G N -0.492 108.199 108.800 -0.182 0.000 2.392 48 G HA2 -0.058 3.903 3.960 0.000 0.000 0.677 48 G HA3 -0.058 3.903 3.960 0.000 0.000 0.677 48 G C -1.448 173.317 174.900 -0.226 0.000 1.334 48 G CA -0.854 44.138 45.100 -0.180 0.000 0.961 48 G HN 0.394 nan 8.290 nan 0.000 0.616 49 R N -0.689 119.718 120.500 -0.155 0.000 2.410 49 R HA 0.492 4.832 4.340 0.000 0.000 0.288 49 R C -0.154 176.076 176.300 -0.117 0.000 1.051 49 R CA -0.680 55.357 56.100 -0.105 0.000 1.021 49 R CB 0.557 30.846 30.300 -0.018 0.000 1.032 49 R HN 0.546 nan 8.270 nan 0.000 0.481 50 W N 3.771 125.069 121.300 -0.005 0.000 2.190 50 W HA -0.008 4.652 4.660 0.000 0.000 0.330 50 W C 0.567 177.085 176.519 -0.003 0.000 1.299 50 W CA -0.371 56.972 57.345 -0.004 0.000 1.215 50 W CB 0.494 29.951 29.460 -0.005 0.000 1.147 50 W HN 0.667 nan 8.180 nan 0.000 0.563 51 D N 1.178 121.771 120.400 0.322 0.000 2.372 51 D HA -0.071 4.569 4.640 0.000 0.000 0.243 51 D C 1.138 177.528 176.300 0.150 0.000 1.297 51 D CA -0.044 54.063 54.000 0.179 0.000 0.958 51 D CB 0.321 41.208 40.800 0.145 0.000 1.114 51 D HN 0.370 nan 8.370 nan 0.000 0.496 52 E N 0.172 120.426 120.200 0.090 0.000 2.045 52 E HA -0.215 4.135 4.350 0.000 0.000 0.212 52 E C 1.555 178.179 176.600 0.040 0.000 1.039 52 E CA 1.838 58.272 56.400 0.057 0.000 0.860 52 E CB -0.391 29.332 29.700 0.039 0.000 0.776 52 E HN 0.576 nan 8.360 nan 0.000 0.467 53 D N -1.054 119.366 120.400 0.034 0.000 2.092 53 D HA -0.126 4.514 4.640 0.000 0.000 0.193 53 D C 1.382 177.657 176.300 -0.041 0.000 0.994 53 D CA 1.665 55.665 54.000 -0.000 0.000 0.828 53 D CB -0.028 40.776 40.800 0.007 0.000 0.963 53 D HN 0.440 nan 8.370 nan 0.000 0.450 54 G N 1.135 109.936 108.800 0.001 0.000 2.147 54 G HA2 -0.171 3.789 3.960 0.000 0.000 0.128 54 G HA3 -0.171 3.789 3.960 0.000 0.000 0.128 54 G C 0.556 175.288 174.900 -0.280 0.000 1.026 54 G CA 0.382 45.384 45.100 -0.163 0.000 0.693 54 G HN 0.386 nan 8.290 nan 0.000 0.499 55 E N -0.005 120.243 120.200 0.080 0.000 2.489 55 E HA 0.249 4.600 4.350 0.000 0.000 0.204 55 E C 0.523 177.395 176.600 0.454 0.000 1.006 55 E CA 0.216 56.711 56.400 0.160 0.000 0.936 55 E CB 0.741 30.487 29.700 0.076 0.000 1.002 55 E HN 0.378 nan 8.360 nan 0.000 0.488 56 K N 0.940 121.679 120.400 0.564 0.000 2.501 56 K HA 0.375 4.695 4.320 0.000 0.000 0.252 56 K C -0.885 175.749 176.600 0.056 0.000 0.934 56 K CA -0.829 55.634 56.287 0.293 0.000 0.797 56 K CB 2.147 34.728 32.500 0.136 0.000 1.270 56 K HN -0.156 nan 8.250 nan 0.000 0.431 57 R N 2.389 122.697 120.500 -0.321 0.000 2.221 57 R HA 0.245 4.585 4.340 0.000 0.000 0.327 57 R C -0.042 176.132 176.300 -0.210 0.000 1.033 57 R CA -0.926 54.885 56.100 -0.481 0.000 0.887 57 R CB 0.192 30.104 30.300 -0.647 0.000 1.057 57 R HN 0.532 nan 8.270 nan 0.000 0.455 58 I N 5.481 125.968 120.570 -0.139 0.000 2.483 58 I HA 0.161 4.331 4.170 0.000 0.000 0.291 58 I C -2.080 173.981 176.117 -0.094 0.000 1.112 58 I CA -2.424 58.829 61.300 -0.078 0.000 1.350 58 I CB 0.272 38.247 38.000 -0.042 0.000 1.419 58 I HN 0.397 nan 8.210 nan 0.000 0.523 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C -0.546 176.720 177.300 -0.056 0.000 1.201 59 P CA -0.001 63.054 63.100 -0.075 0.000 0.775 59 P CB 0.408 32.074 31.700 -0.057 0.000 0.854 60 L N 1.960 123.151 121.223 -0.054 0.000 2.454 60 L HA 0.225 4.565 4.340 0.000 0.000 0.256 60 L C 1.137 177.991 176.870 -0.027 0.000 1.136 60 L CA -0.097 54.720 54.840 -0.040 0.000 0.804 60 L CB 0.342 42.376 42.059 -0.042 0.000 1.181 60 L HN 0.325 nan 8.230 nan 0.000 0.469 61 D N 0.477 120.867 120.400 -0.017 0.000 2.388 61 D HA 0.154 4.794 4.640 0.000 0.000 0.221 61 D C -0.334 175.963 176.300 -0.005 0.000 1.133 61 D CA 0.361 54.355 54.000 -0.009 0.000 0.831 61 D CB 0.653 41.451 40.800 -0.003 0.000 0.962 61 D HN 0.234 nan 8.370 nan 0.000 0.502 62 V N -2.663 117.246 119.914 -0.009 0.000 3.040 62 V HA 0.972 5.092 4.120 0.000 0.000 0.312 62 V C -0.605 175.482 176.094 -0.011 0.000 1.115 62 V CA -1.099 61.198 62.300 -0.005 0.000 0.998 62 V CB 2.038 33.859 31.823 -0.003 0.000 1.042 62 V HN -0.031 nan 8.190 nan 0.000 0.433 63 A N 1.320 124.136 122.820 -0.007 0.000 2.569 63 A HA 0.774 5.094 4.320 0.000 0.000 0.290 63 A C -0.499 177.083 177.584 -0.004 0.000 1.136 63 A CA -0.901 51.131 52.037 -0.009 0.000 0.710 63 A CB 1.224 20.220 19.000 -0.008 0.000 1.303 63 A HN 0.952 nan 8.150 nan 0.000 0.413 64 E N -0.269 119.928 120.200 -0.005 0.000 2.442 64 E HA 0.346 4.697 4.350 0.000 0.000 0.262 64 E C 1.123 177.727 176.600 0.008 0.000 1.004 64 E CA 1.281 57.682 56.400 0.002 0.000 0.928 64 E CB 0.347 30.048 29.700 0.001 0.000 0.937 64 E HN 1.552 nan 8.360 nan 0.000 0.446 65 G N 3.093 111.902 108.800 0.014 0.000 2.268 65 G HA2 -0.239 3.721 3.960 0.000 0.000 0.240 65 G HA3 -0.239 3.721 3.960 0.000 0.000 0.240 65 G C -0.079 174.831 174.900 0.017 0.000 1.010 65 G CA 0.005 45.115 45.100 0.016 0.000 0.618 65 G HN 0.587 nan 8.290 nan 0.000 0.516 66 D N 1.817 122.227 120.400 0.016 0.000 2.455 66 D HA 0.454 5.094 4.640 0.000 0.000 0.241 66 D C 0.557 176.875 176.300 0.030 0.000 1.138 66 D CA 0.849 54.861 54.000 0.020 0.000 0.877 66 D CB 0.920 41.730 40.800 0.017 0.000 1.187 66 D HN 0.154 nan 8.370 nan 0.000 0.451 67 T N 1.434 116.009 114.554 0.034 0.000 2.799 67 T HA 0.511 4.861 4.350 0.000 0.000 0.286 67 T C 0.216 174.953 174.700 0.061 0.000 0.973 67 T CA -0.669 61.459 62.100 0.048 0.000 1.035 67 T CB 0.937 69.827 68.868 0.036 0.000 0.932 67 T HN 0.222 nan 8.240 nan 0.000 0.469 68 V N 1.058 121.033 119.914 0.102 0.000 3.141 68 V HA 0.745 4.866 4.120 0.000 0.000 0.312 68 V C -0.866 175.330 176.094 0.170 0.000 1.157 68 V CA -1.302 61.075 62.300 0.127 0.000 1.041 68 V CB 1.862 33.770 31.823 0.143 0.000 1.071 68 V HN 0.798 nan 8.190 nan 0.000 0.441 69 I N 2.334 122.981 120.570 0.128 0.000 2.433 69 I HA 0.723 4.893 4.170 0.000 0.000 0.292 69 I C -0.851 175.323 176.117 0.095 0.000 1.001 69 I CA -0.539 60.775 61.300 0.022 0.000 1.119 69 I CB 1.776 39.764 38.000 -0.020 0.000 1.289 69 I HN 0.950 nan 8.210 nan 0.000 0.438 70 Y N 2.240 122.549 120.300 0.014 0.000 2.689 70 Y HA 0.672 5.223 4.550 0.000 0.000 0.333 70 Y C -1.011 174.906 175.900 0.029 0.000 1.190 70 Y CA -1.338 56.774 58.100 0.021 0.000 1.063 70 Y CB 0.904 39.376 38.460 0.020 0.000 1.294 70 Y HN 0.316 nan 8.280 nan 0.000 0.466 71 S N 0.861 116.687 115.700 0.209 0.000 2.442 71 S HA 0.307 4.777 4.470 0.000 0.000 0.297 71 S C 0.094 174.862 174.600 0.279 0.000 1.131 71 S CA -1.104 57.188 58.200 0.155 0.000 1.092 71 S CB 1.343 64.632 63.200 0.148 0.000 0.998 71 S HN 0.691 nan 8.310 nan 0.000 0.478 72 K N 0.843 121.382 120.400 0.230 0.000 2.439 72 K HA -0.023 4.297 4.320 0.000 0.000 0.197 72 K C 0.146 176.865 176.600 0.198 0.000 1.041 72 K CA 0.409 56.843 56.287 0.245 0.000 0.970 72 K CB -0.079 32.533 32.500 0.188 0.000 0.773 72 K HN 0.624 nan 8.250 nan 0.000 0.479 73 Y N 1.520 121.864 120.300 0.073 0.000 2.610 73 Y HA 0.128 4.679 4.550 0.000 0.000 0.332 73 Y C 1.423 177.352 175.900 0.048 0.000 1.201 73 Y CA 0.979 59.108 58.100 0.049 0.000 1.465 73 Y CB 0.486 38.967 38.460 0.035 0.000 1.283 73 Y HN 0.386 nan 8.280 nan 0.000 0.563 74 G N 3.011 111.472 108.800 -0.565 0.000 2.245 74 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 74 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 74 G C 0.616 175.416 174.900 -0.167 0.000 0.985 74 G CA 0.265 45.108 45.100 -0.428 0.000 0.625 74 G HN 1.261 nan 8.290 nan 0.000 0.536 75 G N -0.855 107.901 108.800 -0.073 0.000 2.599 75 G HA2 0.556 4.516 3.960 0.000 0.000 0.264 75 G HA3 0.556 4.516 3.960 0.000 0.000 0.264 75 G C -0.202 174.683 174.900 -0.024 0.000 1.200 75 G CA 0.774 45.859 45.100 -0.025 0.000 0.896 75 G HN 0.701 nan 8.290 nan 0.000 0.536 76 T N 0.808 115.354 114.554 -0.014 0.000 2.841 76 T HA 0.333 4.683 4.350 0.000 0.000 0.285 76 T C -0.338 174.373 174.700 0.018 0.000 0.991 76 T CA -0.449 61.649 62.100 -0.004 0.000 0.966 76 T CB 1.902 70.760 68.868 -0.016 0.000 0.962 76 T HN 0.508 nan 8.240 nan 0.000 0.438 77 E N 2.554 122.773 120.200 0.033 0.000 2.338 77 E HA 0.350 4.700 4.350 0.000 0.000 0.272 77 E C -0.627 176.012 176.600 0.065 0.000 1.029 77 E CA -0.348 56.085 56.400 0.056 0.000 0.872 77 E CB 0.614 30.347 29.700 0.055 0.000 1.015 77 E HN 0.341 nan 8.360 nan 0.000 0.417 78 I N 3.592 124.227 120.570 0.108 0.000 2.571 78 I HA 0.215 4.385 4.170 0.000 0.000 0.286 78 I C -0.458 175.793 176.117 0.223 0.000 1.134 78 I CA -0.537 60.833 61.300 0.118 0.000 1.052 78 I CB 1.664 39.702 38.000 0.064 0.000 1.237 78 I HN 0.352 nan 8.210 nan 0.000 0.435 79 K N 5.671 126.186 120.400 0.191 0.000 2.123 79 K HA 0.635 4.955 4.320 0.000 0.000 0.259 79 K C -1.449 175.335 176.600 0.307 0.000 0.960 79 K CA -0.768 55.666 56.287 0.244 0.000 0.872 79 K CB 2.586 35.171 32.500 0.142 0.000 1.079 79 K HN 0.516 nan 8.250 nan 0.000 0.440 80 Y N 1.580 121.995 120.300 0.191 0.000 2.376 80 Y HA 0.076 4.626 4.550 0.000 0.000 0.321 80 Y C -1.090 174.899 175.900 0.148 0.000 1.189 80 Y CA -0.719 57.449 58.100 0.113 0.000 1.069 80 Y CB 1.216 39.682 38.460 0.010 0.000 1.292 80 Y HN 0.796 nan 8.280 nan 0.000 0.430 81 N N 3.425 121.848 118.700 -0.462 0.000 2.735 81 N HA -0.181 4.559 4.740 0.000 0.000 0.248 81 N C 0.673 176.121 175.510 -0.105 0.000 1.083 81 N CA 1.778 54.616 53.050 -0.352 0.000 0.703 81 N CB -1.349 36.904 38.487 -0.390 0.000 1.005 81 N HN 1.472 nan 8.380 nan 0.000 0.550 82 G N -1.451 107.324 108.800 -0.043 0.000 2.225 82 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 82 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 82 G C -0.140 174.767 174.900 0.013 0.000 1.024 82 G CA 0.849 45.945 45.100 -0.006 0.000 0.784 82 G HN 0.624 nan 8.290 nan 0.000 0.507 83 E N 0.205 120.445 120.200 0.067 0.000 2.191 83 E HA 0.586 4.936 4.350 0.000 0.000 0.274 83 E C 0.071 176.676 176.600 0.008 0.000 0.948 83 E CA -0.649 55.763 56.400 0.019 0.000 0.802 83 E CB 0.703 30.473 29.700 0.117 0.000 1.137 83 E HN 0.419 nan 8.360 nan 0.000 0.397 84 E N 2.604 122.702 120.200 -0.170 0.000 2.174 84 E HA 0.322 4.672 4.350 0.000 0.000 0.282 84 E C -0.980 175.445 176.600 -0.292 0.000 0.992 84 E CA -0.472 55.871 56.400 -0.096 0.000 0.803 84 E CB 1.020 30.689 29.700 -0.052 0.000 1.090 84 E HN 0.403 nan 8.360 nan 0.000 0.396 85 Y N 1.270 121.591 120.300 0.034 0.000 2.570 85 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 85 Y C -0.644 175.249 175.900 -0.012 0.000 1.014 85 Y CA -1.108 56.997 58.100 0.008 0.000 1.063 85 Y CB 1.553 40.016 38.460 0.005 0.000 1.272 85 Y HN 0.370 nan 8.280 nan 0.000 0.477 86 L N 2.369 123.659 121.223 0.113 0.000 2.431 86 L HA 0.640 4.980 4.340 0.000 0.000 0.266 86 L C -1.615 175.239 176.870 -0.028 0.000 0.978 86 L CA -0.375 54.476 54.840 0.019 0.000 0.822 86 L CB 1.606 43.641 42.059 -0.041 0.000 1.310 86 L HN 0.546 nan 8.230 nan 0.000 0.409 87 I N 6.347 126.901 120.570 -0.026 0.000 2.328 87 I HA 0.452 4.622 4.170 0.000 0.000 0.287 87 I C -0.531 175.553 176.117 -0.056 0.000 1.012 87 I CA -0.506 60.767 61.300 -0.046 0.000 1.195 87 I CB 0.992 38.969 38.000 -0.038 0.000 1.350 87 I HN 0.526 nan 8.210 nan 0.000 0.464 88 L N 2.655 123.834 121.223 -0.074 0.000 2.341 88 L HA 0.697 5.037 4.340 0.000 0.000 0.254 88 L C -0.307 176.536 176.870 -0.046 0.000 1.040 88 L CA -0.767 54.038 54.840 -0.058 0.000 0.837 88 L CB 1.924 43.945 42.059 -0.063 0.000 1.425 88 L HN 0.289 nan 8.230 nan 0.000 0.414 89 S N -0.177 115.507 115.700 -0.026 0.000 2.565 89 S HA 0.504 4.975 4.470 0.000 0.000 0.274 89 S C 1.173 175.768 174.600 -0.009 0.000 1.309 89 S CA 0.125 58.314 58.200 -0.018 0.000 1.043 89 S CB 1.419 64.614 63.200 -0.008 0.000 0.939 89 S HN 0.894 nan 8.310 nan 0.000 0.504 90 A N 4.836 127.648 122.820 -0.014 0.000 2.076 90 A HA -0.089 4.231 4.320 0.000 0.000 0.220 90 A C 2.016 179.608 177.584 0.013 0.000 1.160 90 A CA 1.337 53.370 52.037 -0.006 0.000 0.653 90 A CB -0.380 18.611 19.000 -0.015 0.000 0.801 90 A HN 0.789 nan 8.150 nan 0.000 0.455 91 R N 0.212 120.721 120.500 0.016 0.000 2.189 91 R HA -0.036 4.304 4.340 0.000 0.000 0.223 91 R C 0.750 177.078 176.300 0.046 0.000 1.092 91 R CA 1.232 57.348 56.100 0.028 0.000 0.989 91 R CB -0.364 29.951 30.300 0.026 0.000 0.876 91 R HN 0.469 nan 8.270 nan 0.000 0.457 92 D N -0.850 119.584 120.400 0.056 0.000 2.347 92 D HA 0.006 4.646 4.640 0.000 0.000 0.213 92 D C -0.277 176.096 176.300 0.121 0.000 0.985 92 D CA 0.330 54.386 54.000 0.093 0.000 0.879 92 D CB 0.300 41.164 40.800 0.106 0.000 0.919 92 D HN -0.096 nan 8.370 nan 0.000 0.526 93 V N 2.113 122.083 119.914 0.094 0.000 2.470 93 V HA 0.069 4.190 4.120 0.000 0.000 0.276 93 V C 1.633 177.777 176.094 0.083 0.000 1.040 93 V CA -0.060 62.307 62.300 0.112 0.000 1.008 93 V CB 1.320 33.186 31.823 0.071 0.000 0.990 93 V HN 0.004 nan 8.190 nan 0.000 0.477 94 L N 3.846 125.120 121.223 0.086 0.000 2.130 94 L HA 0.447 4.787 4.340 0.000 0.000 0.200 94 L C 0.995 177.888 176.870 0.039 0.000 1.075 94 L CA 1.295 56.166 54.840 0.051 0.000 0.768 94 L CB -0.113 41.967 42.059 0.035 0.000 0.933 94 L HN 0.779 nan 8.230 nan 0.000 0.451 95 A N -1.116 121.730 122.820 0.044 0.000 2.610 95 A HA 0.629 4.949 4.320 0.000 0.000 0.291 95 A C -1.425 176.183 177.584 0.039 0.000 1.086 95 A CA -0.457 51.600 52.037 0.032 0.000 0.677 95 A CB 1.274 20.286 19.000 0.020 0.000 1.278 95 A HN -0.206 nan 8.150 nan 0.000 0.414 96 V N 0.697 120.629 119.914 0.030 0.000 2.472 96 V HA 0.537 4.657 4.120 0.000 0.000 0.290 96 V C -0.238 175.870 176.094 0.023 0.000 1.037 96 V CA -0.537 61.781 62.300 0.031 0.000 0.908 96 V CB 1.482 33.319 31.823 0.023 0.000 0.985 96 V HN 0.667 nan 8.190 nan 0.000 0.454 97 V N 4.188 124.117 119.914 0.025 0.000 2.398 97 V HA 0.638 4.758 4.120 0.000 0.000 0.286 97 V C 0.017 176.120 176.094 0.015 0.000 1.026 97 V CA -0.252 62.058 62.300 0.017 0.000 0.868 97 V CB 1.717 33.550 31.823 0.016 0.000 0.982 97 V HN 1.029 nan 8.190 nan 0.000 0.443 98 S N 3.730 119.436 115.700 0.011 0.000 2.736 98 S HA 0.608 5.078 4.470 0.000 0.000 0.285 98 S C -0.688 173.916 174.600 0.006 0.000 1.163 98 S CA -1.156 57.050 58.200 0.009 0.000 1.025 98 S CB 1.347 64.552 63.200 0.009 0.000 1.030 98 S HN 0.594 nan 8.310 nan 0.000 0.486 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 56.289 56.287 0.004 0.000 0.838 99 K CB 0.000 32.502 32.500 0.004 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543