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 3nr7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEALKILNNI RTLRAQARES TLETLEEMLE KLEVVVNERR EEESAAAAEV DATA SEQUENCE EERTRKLQQY REMLIADGID PNELLNSMAA A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 E N 2.518 122.718 120.200 -0.001 0.000 2.251 3 E HA 0.222 4.572 4.350 -0.000 0.000 0.194 3 E C 1.701 178.301 176.600 -0.000 0.000 0.964 3 E CA 0.792 57.192 56.400 -0.000 0.000 0.868 3 E CB -0.392 29.307 29.700 -0.000 0.000 0.828 3 E HN 0.500 nan 8.360 nan 0.000 0.481 4 A N 1.957 124.777 122.820 -0.000 0.000 1.835 4 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 4 A C 2.250 179.833 177.584 -0.000 0.000 1.210 4 A CA 0.770 52.806 52.037 -0.000 0.000 0.605 4 A CB -0.546 18.453 19.000 -0.000 0.000 0.860 4 A HN 0.105 nan 8.150 nan 0.000 0.447 5 L N 0.131 121.353 121.223 -0.001 0.000 2.043 5 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 5 L C 2.236 179.106 176.870 -0.001 0.000 1.075 5 L CA 2.276 57.116 54.840 -0.001 0.000 0.752 5 L CB -1.254 40.805 42.059 -0.001 0.000 0.891 5 L HN 0.481 nan 8.230 nan 0.000 0.432 6 K N 0.126 120.525 120.400 -0.001 0.000 2.097 6 K HA -0.284 4.036 4.320 -0.000 0.000 0.223 6 K C 1.866 178.466 176.600 -0.000 0.000 1.049 6 K CA 2.765 59.052 56.287 -0.000 0.000 0.956 6 K CB -0.492 32.008 32.500 -0.000 0.000 0.746 6 K HN 0.508 nan 8.250 nan 0.000 0.461 7 I N -2.583 117.987 120.570 -0.000 0.000 2.867 7 I HA 0.097 4.267 4.170 -0.000 0.000 0.265 7 I C 1.733 177.850 176.117 -0.000 0.000 1.162 7 I CA 0.788 62.088 61.300 -0.000 0.000 1.471 7 I CB -0.179 37.821 38.000 -0.000 0.000 1.123 7 I HN 0.058 nan 8.210 nan 0.000 0.440 8 L N 1.524 122.747 121.223 -0.000 0.000 2.622 8 L HA 0.028 4.368 4.340 -0.000 0.000 0.233 8 L C 1.774 178.643 176.870 -0.000 0.000 1.156 8 L CA 0.911 55.751 54.840 -0.000 0.000 0.866 8 L CB -0.836 41.222 42.059 -0.000 0.000 0.980 8 L HN 0.430 nan 8.230 nan 0.000 0.448 9 N N -0.679 118.021 118.700 -0.000 0.000 2.353 9 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 9 N C 0.136 175.645 175.510 -0.000 0.000 1.098 9 N CA 0.192 53.242 53.050 -0.000 0.000 0.872 9 N CB 0.161 38.648 38.487 -0.000 0.000 0.970 9 N HN 0.117 nan 8.380 nan 0.000 0.467 10 N N 0.802 119.501 118.700 -0.000 0.000 2.443 10 N HA 0.159 4.899 4.740 -0.000 0.000 0.269 10 N C 1.189 176.699 175.510 -0.000 0.000 0.985 10 N CA -0.271 52.779 53.050 -0.000 0.000 0.921 10 N CB 1.167 39.654 38.487 -0.000 0.000 1.195 10 N HN 0.113 nan 8.380 nan 0.000 0.492 11 I N 2.107 122.677 120.570 -0.000 0.000 2.039 11 I HA -0.291 3.878 4.170 -0.000 0.000 0.233 11 I C 2.077 178.194 176.117 -0.000 0.000 1.040 11 I CA 0.932 62.232 61.300 -0.000 0.000 1.308 11 I CB -0.428 37.572 38.000 -0.000 0.000 1.035 11 I HN 0.371 nan 8.210 nan 0.000 0.392 12 R N 0.962 121.462 120.500 -0.000 0.000 2.119 12 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 12 R C 2.601 178.901 176.300 -0.000 0.000 1.146 12 R CA 2.673 58.773 56.100 -0.000 0.000 0.962 12 R CB -0.946 29.354 30.300 -0.000 0.000 0.863 12 R HN 0.772 nan 8.270 nan 0.000 0.442 13 T N -0.559 113.995 114.554 -0.000 0.000 2.821 13 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 13 T C 1.803 176.503 174.700 -0.000 0.000 1.046 13 T CA 0.645 62.745 62.100 -0.000 0.000 1.139 13 T CB -0.177 68.691 68.868 -0.000 0.000 0.871 13 T HN 0.002 nan 8.240 nan 0.000 0.454 14 L N 2.069 123.292 121.223 -0.000 0.000 1.950 14 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 14 L C 2.772 179.642 176.870 -0.000 0.000 1.079 14 L CA 1.623 56.463 54.840 -0.000 0.000 0.754 14 L CB -1.251 40.808 42.059 -0.000 0.000 0.889 14 L HN 0.233 nan 8.230 nan 0.000 0.433 15 R N -0.317 120.183 120.500 -0.000 0.000 2.234 15 R HA -0.317 4.023 4.340 -0.000 0.000 0.262 15 R C 2.017 178.317 176.300 -0.000 0.000 1.150 15 R CA 1.872 57.972 56.100 -0.000 0.000 0.981 15 R CB -1.124 29.176 30.300 -0.000 0.000 0.899 15 R HN 0.593 nan 8.270 nan 0.000 0.458 16 A N 1.024 123.844 122.820 -0.000 0.000 1.829 16 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 16 A C 2.071 179.655 177.584 -0.000 0.000 1.207 16 A CA 1.574 53.611 52.037 -0.000 0.000 0.622 16 A CB -0.711 18.289 19.000 -0.000 0.000 0.846 16 A HN 0.247 nan 8.150 nan 0.000 0.447 17 Q N -0.494 119.306 119.800 -0.000 0.000 2.522 17 Q HA -0.013 4.327 4.340 -0.000 0.000 0.216 17 Q C 1.801 177.801 176.000 -0.000 0.000 0.986 17 Q CA 1.290 57.093 55.803 -0.000 0.000 0.901 17 Q CB -0.545 28.193 28.738 -0.000 0.000 0.954 17 Q HN 0.653 nan 8.270 nan 0.000 0.502 18 A N -0.315 122.505 122.820 -0.000 0.000 1.878 18 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 18 A C 1.746 179.329 177.584 -0.000 0.000 1.192 18 A CA 0.607 52.644 52.037 -0.000 0.000 0.619 18 A CB -0.148 18.852 19.000 -0.000 0.000 0.837 18 A HN 0.155 nan 8.150 nan 0.000 0.446 19 R N 0.609 121.109 120.500 -0.000 0.000 2.294 19 R HA -0.226 4.114 4.340 -0.000 0.000 0.250 19 R C 1.821 178.120 176.300 -0.000 0.000 1.181 19 R CA 1.711 57.811 56.100 -0.000 0.000 1.016 19 R CB -0.730 29.570 30.300 -0.000 0.000 0.869 19 R HN 0.919 nan 8.270 nan 0.000 0.476 20 E N -0.141 120.058 120.200 -0.000 0.000 2.106 20 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 20 E C 0.419 177.019 176.600 -0.000 0.000 0.984 20 E CA 0.946 57.346 56.400 -0.000 0.000 0.806 20 E CB 0.055 29.755 29.700 -0.000 0.000 0.750 20 E HN 0.013 nan 8.360 nan 0.000 0.458 21 S N -0.500 115.200 115.700 -0.000 0.000 2.600 21 S HA 0.399 4.869 4.470 -0.000 0.000 0.300 21 S C -0.679 173.921 174.600 -0.000 0.000 1.087 21 S CA -0.452 57.748 58.200 -0.000 0.000 0.965 21 S CB 1.170 64.369 63.200 -0.000 0.000 1.089 21 S HN 0.368 nan 8.310 nan 0.000 0.496 22 T N 2.524 117.078 114.554 -0.000 0.000 2.916 22 T HA 0.183 4.532 4.350 -0.000 0.000 0.303 22 T C 1.627 176.327 174.700 -0.000 0.000 1.025 22 T CA -0.290 61.810 62.100 -0.000 0.000 1.142 22 T CB 0.417 69.285 68.868 -0.000 0.000 0.947 22 T HN 0.613 nan 8.240 nan 0.000 0.544 23 L N 1.522 122.745 121.223 -0.000 0.000 2.064 23 L HA -0.336 4.004 4.340 -0.000 0.000 0.234 23 L C 2.716 179.586 176.870 -0.000 0.000 1.103 23 L CA 2.857 57.697 54.840 -0.000 0.000 0.824 23 L CB -0.795 41.264 42.059 -0.000 0.000 0.919 23 L HN 1.013 nan 8.230 nan 0.000 0.447 24 E N -0.895 119.305 120.200 -0.000 0.000 2.196 24 E HA -0.322 4.028 4.350 -0.000 0.000 0.222 24 E C 1.804 178.404 176.600 -0.000 0.000 1.072 24 E CA 2.985 59.385 56.400 -0.000 0.000 0.902 24 E CB -0.862 28.838 29.700 -0.000 0.000 0.780 24 E HN 0.726 nan 8.360 nan 0.000 0.467 25 T N 1.221 115.775 114.554 -0.000 0.000 2.588 25 T HA -0.121 4.229 4.350 -0.000 0.000 0.261 25 T C 2.017 176.717 174.700 -0.000 0.000 1.069 25 T CA 1.907 64.007 62.100 -0.000 0.000 1.172 25 T CB -0.623 68.245 68.868 -0.000 0.000 0.863 25 T HN 0.194 nan 8.240 nan 0.000 0.408 26 L N 0.888 122.111 121.223 -0.000 0.000 1.978 26 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 26 L C 2.791 179.661 176.870 -0.000 0.000 1.075 26 L CA 2.184 57.024 54.840 -0.000 0.000 0.767 26 L CB -0.946 41.113 42.059 -0.000 0.000 0.890 26 L HN 0.309 nan 8.230 nan 0.000 0.434 27 E N 0.358 120.558 120.200 -0.000 0.000 2.086 27 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 27 E C 2.173 178.773 176.600 -0.000 0.000 1.012 27 E CA 1.846 58.246 56.400 -0.000 0.000 0.812 27 E CB -0.063 29.637 29.700 -0.000 0.000 0.743 27 E HN 0.427 nan 8.360 nan 0.000 0.453 28 E N -0.703 119.497 120.200 -0.000 0.000 2.112 28 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 28 E C 2.062 178.662 176.600 -0.000 0.000 0.979 28 E CA 1.317 57.717 56.400 -0.000 0.000 0.814 28 E CB -0.042 29.658 29.700 -0.000 0.000 0.762 28 E HN 0.460 nan 8.360 nan 0.000 0.460 29 M N 0.137 119.737 119.600 -0.000 0.000 2.419 29 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 29 M C 1.940 178.240 176.300 -0.000 0.000 1.082 29 M CA 0.961 56.261 55.300 -0.000 0.000 1.119 29 M CB -0.235 32.365 32.600 -0.000 0.000 1.398 29 M HN 0.104 nan 8.290 nan 0.000 0.453 30 L N 1.013 122.236 121.223 -0.000 0.000 1.976 30 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 30 L C 1.986 178.855 176.870 -0.000 0.000 1.071 30 L CA 2.076 56.916 54.840 -0.000 0.000 0.746 30 L CB -1.402 40.657 42.059 -0.000 0.000 0.890 30 L HN 0.503 nan 8.230 nan 0.000 0.432 31 E N 0.174 120.374 120.200 -0.000 0.000 2.149 31 E HA -0.361 3.989 4.350 -0.000 0.000 0.215 31 E C 2.061 178.660 176.600 -0.000 0.000 1.055 31 E CA 2.417 58.817 56.400 -0.000 0.000 0.870 31 E CB -0.293 29.407 29.700 -0.000 0.000 0.764 31 E HN 0.583 nan 8.360 nan 0.000 0.463 32 K N 0.267 120.667 120.400 -0.000 0.000 1.977 32 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 32 K C 2.223 178.822 176.600 -0.000 0.000 1.051 32 K CA 1.497 57.784 56.287 -0.000 0.000 0.953 32 K CB -0.495 32.005 32.500 -0.000 0.000 0.727 32 K HN 0.011 nan 8.250 nan 0.000 0.445 33 L N 2.004 123.226 121.223 -0.000 0.000 1.963 33 L HA -0.303 4.037 4.340 -0.000 0.000 0.220 33 L C 2.361 179.230 176.870 -0.000 0.000 1.076 33 L CA 2.157 56.996 54.840 -0.000 0.000 0.772 33 L CB -0.771 41.287 42.059 -0.000 0.000 0.892 33 L HN 0.245 nan 8.230 nan 0.000 0.435 34 E N -0.647 119.553 120.200 -0.000 0.000 2.200 34 E HA -0.267 4.083 4.350 -0.000 0.000 0.211 34 E C 2.077 178.676 176.600 -0.000 0.000 1.048 34 E CA 2.635 59.035 56.400 -0.000 0.000 0.851 34 E CB -0.829 28.870 29.700 -0.000 0.000 0.747 34 E HN 0.551 nan 8.360 nan 0.000 0.462 35 V N -2.222 117.692 119.914 -0.000 0.000 2.283 35 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 35 V C 2.354 178.447 176.094 -0.000 0.000 1.039 35 V CA 1.707 64.007 62.300 -0.000 0.000 1.016 35 V CB -1.024 30.799 31.823 -0.000 0.000 0.650 35 V HN 0.163 nan 8.190 nan 0.000 0.449 36 V N 0.604 120.518 119.914 -0.001 0.000 2.222 36 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 36 V C 2.670 178.764 176.094 -0.001 0.000 1.060 36 V CA 2.700 65.000 62.300 -0.001 0.000 1.027 36 V CB -0.901 30.922 31.823 -0.001 0.000 0.644 36 V HN 0.493 nan 8.190 nan 0.000 0.448 37 V N 0.120 120.034 119.914 -0.001 0.000 2.238 37 V HA -0.437 3.683 4.120 -0.000 0.000 0.253 37 V C 2.215 178.309 176.094 -0.001 0.000 1.050 37 V CA 2.816 65.116 62.300 -0.001 0.000 1.045 37 V CB -1.190 30.633 31.823 -0.001 0.000 0.670 37 V HN 0.606 nan 8.190 nan 0.000 0.469 38 N N -0.307 118.392 118.700 -0.001 0.000 2.096 38 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 38 N C 1.753 177.263 175.510 -0.001 0.000 1.017 38 N CA 1.798 54.848 53.050 -0.001 0.000 0.870 38 N CB -0.437 38.050 38.487 -0.000 0.000 1.024 38 N HN 0.591 nan 8.380 nan 0.000 0.434 39 E N -0.219 119.980 120.200 -0.001 0.000 2.208 39 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 39 E C 1.739 178.339 176.600 -0.001 0.000 1.014 39 E CA 1.010 57.409 56.400 -0.001 0.000 0.819 39 E CB 0.042 29.742 29.700 -0.001 0.000 0.735 39 E HN 0.412 nan 8.360 nan 0.000 0.469 40 R N 0.172 120.672 120.500 -0.001 0.000 2.055 40 R HA 0.065 4.405 4.340 -0.000 0.000 0.221 40 R C 2.223 178.523 176.300 -0.001 0.000 1.154 40 R CA 0.446 56.546 56.100 -0.001 0.000 0.975 40 R CB -0.687 29.612 30.300 -0.001 0.000 0.869 40 R HN 0.152 nan 8.270 nan 0.000 0.437 41 R N 1.019 121.519 120.500 -0.001 0.000 2.294 41 R HA -0.199 4.141 4.340 -0.000 0.000 0.250 41 R C 1.856 178.156 176.300 -0.001 0.000 1.181 41 R CA 1.305 57.404 56.100 -0.001 0.000 1.016 41 R CB -0.151 30.149 30.300 -0.001 0.000 0.869 41 R HN 0.197 nan 8.270 nan 0.000 0.476 42 E N 1.303 121.502 120.200 -0.001 0.000 2.011 42 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 42 E C 1.602 178.202 176.600 -0.001 0.000 0.979 42 E CA 1.293 57.693 56.400 -0.001 0.000 0.822 42 E CB -0.143 29.556 29.700 -0.001 0.000 0.782 42 E HN 0.243 nan 8.360 nan 0.000 0.459 43 E N 0.511 120.710 120.200 -0.002 0.000 2.113 43 E HA -0.309 4.041 4.350 -0.000 0.000 0.210 43 E C 2.098 178.697 176.600 -0.002 0.000 1.040 43 E CA 1.846 58.245 56.400 -0.002 0.000 0.847 43 E CB -0.228 29.471 29.700 -0.002 0.000 0.755 43 E HN 0.224 nan 8.360 nan 0.000 0.459 44 E N 0.308 120.507 120.200 -0.002 0.000 2.012 44 E HA -0.249 4.101 4.350 -0.000 0.000 0.211 44 E C 2.204 178.803 176.600 -0.002 0.000 1.029 44 E CA 2.117 58.516 56.400 -0.002 0.000 0.867 44 E CB -0.194 29.505 29.700 -0.002 0.000 0.790 44 E HN 0.286 nan 8.360 nan 0.000 0.482 45 S N -0.049 115.650 115.700 -0.002 0.000 2.440 45 S HA -0.183 4.287 4.470 -0.000 0.000 0.240 45 S C 2.005 176.604 174.600 -0.002 0.000 1.014 45 S CA 1.139 59.338 58.200 -0.002 0.000 0.980 45 S CB -0.371 62.829 63.200 -0.001 0.000 0.775 45 S HN 0.371 nan 8.310 nan 0.000 0.499 46 A N 2.072 124.891 122.820 -0.002 0.000 1.854 46 A HA 0.489 4.809 4.320 -0.000 0.000 0.214 46 A C 2.519 180.101 177.584 -0.003 0.000 1.192 46 A CA 1.315 53.351 52.037 -0.002 0.000 0.611 46 A CB -1.420 17.579 19.000 -0.002 0.000 0.832 46 A HN 0.893 nan 8.150 nan 0.000 0.442 47 A N -0.338 122.480 122.820 -0.004 0.000 2.119 47 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 47 A C 2.312 179.893 177.584 -0.005 0.000 1.153 47 A CA 1.547 53.581 52.037 -0.005 0.000 0.692 47 A CB -0.789 18.207 19.000 -0.005 0.000 0.799 47 A HN 0.907 nan 8.150 nan 0.000 0.458 48 A N 0.479 123.297 122.820 -0.004 0.000 1.841 48 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 48 A C 2.554 180.135 177.584 -0.005 0.000 1.199 48 A CA 2.435 54.469 52.037 -0.004 0.000 0.621 48 A CB -1.314 17.684 19.000 -0.003 0.000 0.835 48 A HN 1.077 nan 8.150 nan 0.000 0.445 49 A N -0.684 122.134 122.820 -0.004 0.000 1.851 49 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 49 A C 1.944 179.525 177.584 -0.006 0.000 1.195 49 A CA 2.349 54.384 52.037 -0.003 0.000 0.622 49 A CB -0.850 18.149 19.000 -0.002 0.000 0.831 49 A HN 0.616 nan 8.150 nan 0.000 0.444 50 E N -0.534 119.663 120.200 -0.006 0.000 2.164 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.206 50 E C 1.724 178.317 176.600 -0.012 0.000 1.032 50 E CA 2.010 58.405 56.400 -0.008 0.000 0.832 50 E CB -0.317 29.379 29.700 -0.008 0.000 0.742 50 E HN 0.329 nan 8.360 nan 0.000 0.460 51 V N 0.406 120.313 119.914 -0.012 0.000 2.278 51 V HA -0.224 3.896 4.120 -0.000 0.000 0.231 51 V C 2.189 178.273 176.094 -0.016 0.000 1.048 51 V CA 1.819 64.110 62.300 -0.015 0.000 1.015 51 V CB -0.987 30.829 31.823 -0.013 0.000 0.652 51 V HN 0.502 nan 8.190 nan 0.000 0.466 52 E N 1.087 121.280 120.200 -0.012 0.000 2.172 52 E HA -0.360 3.990 4.350 -0.000 0.000 0.213 52 E C 1.979 178.572 176.600 -0.012 0.000 1.051 52 E CA 2.385 58.779 56.400 -0.010 0.000 0.860 52 E CB -0.813 28.884 29.700 -0.006 0.000 0.755 52 E HN 0.634 nan 8.360 nan 0.000 0.462 53 E N 1.315 121.509 120.200 -0.010 0.000 2.086 53 E HA -0.349 4.001 4.350 -0.000 0.000 0.200 53 E C 2.249 178.837 176.600 -0.020 0.000 1.012 53 E CA 1.967 58.362 56.400 -0.009 0.000 0.812 53 E CB -0.255 29.442 29.700 -0.006 0.000 0.743 53 E HN 0.419 nan 8.360 nan 0.000 0.453 54 R N -0.089 120.393 120.500 -0.030 0.000 2.132 54 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 54 R C 2.492 178.753 176.300 -0.064 0.000 1.125 54 R CA 3.127 59.196 56.100 -0.052 0.000 0.914 54 R CB -0.833 29.437 30.300 -0.050 0.000 0.845 54 R HN 0.287 nan 8.270 nan 0.000 0.431 55 T N -0.848 113.678 114.554 -0.047 0.000 2.929 55 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 55 T C 1.850 176.532 174.700 -0.031 0.000 1.085 55 T CA 1.321 63.395 62.100 -0.044 0.000 1.125 55 T CB -0.412 68.438 68.868 -0.029 0.000 0.874 55 T HN 0.379 nan 8.240 nan 0.000 0.494 56 R N 1.251 121.740 120.500 -0.018 0.000 2.081 56 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 56 R C 2.205 178.514 176.300 0.015 0.000 1.131 56 R CA 1.212 57.313 56.100 0.002 0.000 0.960 56 R CB -0.140 30.166 30.300 0.009 0.000 0.856 56 R HN 0.160 nan 8.270 nan 0.000 0.436 57 K N 0.479 120.871 120.400 -0.013 0.000 2.074 57 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 57 K C 1.868 178.452 176.600 -0.026 0.000 1.048 57 K CA 1.256 57.534 56.287 -0.016 0.000 0.926 57 K CB -0.492 31.901 32.500 -0.179 0.000 0.713 57 K HN 0.079 nan 8.250 nan 0.000 0.444 58 L N 1.125 122.285 121.223 -0.104 0.000 1.970 58 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 58 L C 2.314 179.218 176.870 0.057 0.000 1.071 58 L CA 1.764 56.569 54.840 -0.058 0.000 0.751 58 L CB -1.055 40.966 42.059 -0.062 0.000 0.889 58 L HN 0.290 nan 8.230 nan 0.000 0.432 59 Q N -0.419 119.406 119.800 0.042 0.000 2.082 59 Q HA -0.297 4.043 4.340 -0.000 0.000 0.211 59 Q C 2.233 178.286 176.000 0.087 0.000 1.002 59 Q CA 2.115 57.950 55.803 0.053 0.000 0.868 59 Q CB -0.372 28.387 28.738 0.036 0.000 0.931 59 Q HN 0.639 nan 8.270 nan 0.000 0.414 60 Q N -1.114 118.761 119.800 0.124 0.000 2.084 60 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 60 Q C 2.027 178.124 176.000 0.162 0.000 0.978 60 Q CA 1.340 57.224 55.803 0.136 0.000 0.844 60 Q CB -0.173 28.661 28.738 0.160 0.000 0.898 60 Q HN 0.515 nan 8.270 nan 0.000 0.426 61 Y N 0.292 120.592 120.300 -0.000 0.000 2.133 61 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 61 Y C 2.716 178.616 175.900 -0.000 0.000 1.134 61 Y CA 1.032 59.132 58.100 -0.000 0.000 1.133 61 Y CB -0.081 38.380 38.460 -0.000 0.000 0.987 61 Y HN 0.046 nan 8.280 nan 0.000 0.502 62 R N 0.712 121.319 120.500 0.177 0.000 2.159 62 R HA -0.281 4.059 4.340 -0.000 0.000 0.252 62 R C 1.929 178.264 176.300 0.059 0.000 1.144 62 R CA 2.411 58.565 56.100 0.090 0.000 0.961 62 R CB -0.221 30.118 30.300 0.064 0.000 0.877 62 R HN 0.480 nan 8.270 nan 0.000 0.444 63 E N -0.399 119.834 120.200 0.055 0.000 2.001 63 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 63 E C 1.916 178.519 176.600 0.005 0.000 0.994 63 E CA 1.342 57.758 56.400 0.026 0.000 0.815 63 E CB -0.268 29.447 29.700 0.024 0.000 0.770 63 E HN 0.204 nan 8.360 nan 0.000 0.453 64 M N 1.259 120.848 119.600 -0.018 0.000 2.346 64 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 64 M C 1.762 178.028 176.300 -0.056 0.000 1.064 64 M CA 1.190 56.453 55.300 -0.062 0.000 1.083 64 M CB -0.252 32.266 32.600 -0.137 0.000 1.399 64 M HN 0.077 nan 8.290 nan 0.000 0.435 65 L N -1.313 119.893 121.223 -0.029 0.000 2.023 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 65 L C 2.396 179.263 176.870 -0.005 0.000 1.073 65 L CA 1.520 56.353 54.840 -0.012 0.000 0.745 65 L CB -0.657 41.414 42.059 0.020 0.000 0.900 65 L HN 0.292 nan 8.230 nan 0.000 0.435 66 I N -0.369 120.203 120.570 0.004 0.000 2.546 66 I HA -0.207 3.963 4.170 -0.000 0.000 0.255 66 I C 2.522 178.637 176.117 -0.003 0.000 1.163 66 I CA 0.874 62.176 61.300 0.003 0.000 1.457 66 I CB 0.072 38.078 38.000 0.009 0.000 1.092 66 I HN 0.170 nan 8.210 nan 0.000 0.434 67 A N -0.323 122.492 122.820 -0.008 0.000 1.929 67 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 67 A C 1.426 179.001 177.584 -0.015 0.000 1.176 67 A CA 1.519 53.549 52.037 -0.012 0.000 0.628 67 A CB -0.386 18.604 19.000 -0.016 0.000 0.816 67 A HN 0.372 nan 8.150 nan 0.000 0.444 68 D N -0.597 119.791 120.400 -0.020 0.000 2.519 68 D HA 0.349 4.989 4.640 -0.000 0.000 0.238 68 D C 1.464 177.757 176.300 -0.013 0.000 1.192 68 D CA 0.892 54.880 54.000 -0.020 0.000 0.835 68 D CB -0.341 40.441 40.800 -0.029 0.000 0.975 68 D HN 0.481 nan 8.370 nan 0.000 0.490 69 G N 0.842 109.636 108.800 -0.009 0.000 2.587 69 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.246 69 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.246 69 G C 0.669 175.568 174.900 -0.002 0.000 1.058 69 G CA 0.305 45.403 45.100 -0.005 0.000 0.658 69 G HN 0.459 nan 8.290 nan 0.000 0.538 70 I N 2.267 122.835 120.570 -0.004 0.000 3.184 70 I HA 0.018 4.188 4.170 -0.000 0.000 0.333 70 I C 0.906 177.026 176.117 0.005 0.000 1.214 70 I CA 1.024 62.323 61.300 -0.001 0.000 1.465 70 I CB 0.177 38.176 38.000 -0.002 0.000 1.308 70 I HN 0.451 nan 8.210 nan 0.000 0.525 71 D N 8.940 129.343 120.400 0.005 0.000 2.372 71 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 71 D C -1.425 174.882 176.300 0.012 0.000 1.121 71 D CA -1.095 52.910 54.000 0.008 0.000 0.898 71 D CB 0.963 41.767 40.800 0.006 0.000 1.202 71 D HN 0.191 nan 8.370 nan 0.000 0.428 72 P HA -0.158 nan 4.420 nan 0.000 0.198 72 P C 0.724 178.033 177.300 0.016 0.000 1.043 72 P CA 0.822 63.933 63.100 0.018 0.000 0.892 72 P CB -0.028 31.682 31.700 0.016 0.000 0.701 73 N N 0.386 119.093 118.700 0.013 0.000 2.096 73 N HA -0.260 4.480 4.740 -0.000 0.000 0.198 73 N C 1.797 177.314 175.510 0.011 0.000 1.017 73 N CA 1.648 54.704 53.050 0.011 0.000 0.889 73 N CB -1.442 37.050 38.487 0.008 0.000 1.081 73 N HN 0.418 nan 8.380 nan 0.000 0.549 74 E N 0.773 120.978 120.200 0.009 0.000 2.095 74 E HA -0.237 4.113 4.350 -0.000 0.000 0.212 74 E C 2.180 178.786 176.600 0.009 0.000 1.044 74 E CA 1.661 58.066 56.400 0.008 0.000 0.857 74 E CB -0.210 29.494 29.700 0.006 0.000 0.764 74 E HN 0.229 nan 8.360 nan 0.000 0.462 75 L N 0.656 121.886 121.223 0.011 0.000 2.131 75 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 75 L C 2.469 179.348 176.870 0.016 0.000 1.092 75 L CA 0.970 55.817 54.840 0.012 0.000 0.759 75 L CB -0.349 41.717 42.059 0.012 0.000 0.903 75 L HN 0.244 nan 8.230 nan 0.000 0.435 76 L N -0.864 120.370 121.223 0.019 0.000 2.042 76 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 76 L C 2.406 179.287 176.870 0.018 0.000 1.076 76 L CA 1.315 56.169 54.840 0.023 0.000 0.749 76 L CB -0.894 41.178 42.059 0.023 0.000 0.893 76 L HN 0.392 nan 8.230 nan 0.000 0.432 77 N N 0.446 119.154 118.700 0.013 0.000 2.188 77 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 77 N C 2.093 177.609 175.510 0.010 0.000 1.018 77 N CA 1.631 54.687 53.050 0.010 0.000 0.858 77 N CB -0.005 38.486 38.487 0.008 0.000 0.989 77 N HN 0.430 nan 8.380 nan 0.000 0.426 78 S N -0.072 115.634 115.700 0.010 0.000 2.387 78 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 78 S C 1.911 176.517 174.600 0.010 0.000 1.035 78 S CA 0.974 59.180 58.200 0.009 0.000 1.014 78 S CB -0.279 62.926 63.200 0.008 0.000 0.836 78 S HN 0.341 nan 8.310 nan 0.000 0.466 79 M N 0.350 119.959 119.600 0.014 0.000 2.428 79 M HA 0.345 4.825 4.480 -0.000 0.000 0.239 79 M C 2.023 178.333 176.300 0.015 0.000 1.121 79 M CA 0.504 55.813 55.300 0.016 0.000 1.019 79 M CB 0.042 32.655 32.600 0.022 0.000 1.485 79 M HN 0.577 nan 8.290 nan 0.000 0.484 80 A N -0.338 122.490 122.820 0.013 0.000 2.132 80 A HA 0.335 4.655 4.320 -0.000 0.000 0.213 80 A C 1.972 179.561 177.584 0.008 0.000 1.154 80 A CA 1.154 53.198 52.037 0.011 0.000 0.753 80 A CB -0.145 18.861 19.000 0.010 0.000 0.826 80 A HN 0.420 nan 8.150 nan 0.000 0.469 81 A N -1.076 121.748 122.820 0.008 0.000 2.167 81 A HA 0.716 5.036 4.320 -0.000 0.000 0.208 81 A C 1.297 178.884 177.584 0.006 0.000 1.198 81 A CA 0.867 52.907 52.037 0.006 0.000 0.863 81 A CB -0.281 18.722 19.000 0.005 0.000 0.904 81 A HN 0.775 nan 8.150 nan 0.000 0.484 82 A N 0.000 122.824 122.820 0.007 0.000 0.000 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 82 A CA 0.000 52.041 52.037 0.006 0.000 0.000 82 A CB 0.000 19.003 19.000 0.006 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000