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 3nmi_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N 1.271 121.671 120.400 -0.001 0.000 2.478 2 D HA 0.438 5.079 4.640 0.001 0.000 0.269 2 D C 1.120 177.427 176.300 0.013 0.000 1.232 2 D CA -0.537 53.465 54.000 0.004 0.000 1.059 2 D CB 0.371 41.175 40.800 0.007 0.000 1.104 2 D HN 0.483 nan 8.370 nan 0.000 0.566 3 L N -0.382 120.858 121.223 0.028 0.000 2.093 3 L HA -0.059 4.281 4.340 0.001 0.000 0.208 3 L C 1.950 178.861 176.870 0.068 0.000 1.085 3 L CA 1.787 56.662 54.840 0.058 0.000 0.755 3 L CB -0.835 41.283 42.059 0.099 0.000 0.904 3 L HN 0.509 nan 8.230 nan 0.000 0.435 4 E N -0.498 119.734 120.200 0.053 0.000 2.085 4 E HA -0.231 4.120 4.350 0.001 0.000 0.194 4 E C 1.781 178.404 176.600 0.038 0.000 0.994 4 E CA 1.389 57.817 56.400 0.046 0.000 0.801 4 E CB -0.173 29.545 29.700 0.030 0.000 0.743 4 E HN 0.568 nan 8.360 nan 0.000 0.453 5 D N 0.607 121.023 120.400 0.027 0.000 2.104 5 D HA -0.140 4.501 4.640 0.001 0.000 0.194 5 D C 1.660 177.974 176.300 0.024 0.000 0.994 5 D CA 0.815 54.827 54.000 0.020 0.000 0.830 5 D CB -0.389 40.417 40.800 0.011 0.000 0.959 5 D HN 0.133 nan 8.370 nan 0.000 0.452 6 N N 0.428 119.141 118.700 0.022 0.000 2.149 6 N HA -0.113 4.628 4.740 0.001 0.000 0.188 6 N C 1.840 177.382 175.510 0.053 0.000 1.019 6 N CA 0.775 53.837 53.050 0.019 0.000 0.857 6 N CB -0.214 38.265 38.487 -0.014 0.000 0.997 6 N HN 0.221 nan 8.380 nan 0.000 0.426 7 M N 0.870 120.519 119.600 0.080 0.000 2.200 7 M HA -0.049 4.432 4.480 0.001 0.000 0.265 7 M C 2.065 178.412 176.300 0.078 0.000 1.066 7 M CA 0.919 56.286 55.300 0.113 0.000 1.127 7 M CB -0.888 31.791 32.600 0.133 0.000 1.379 7 M HN 0.216 nan 8.290 nan 0.000 0.420 8 E N 0.069 120.301 120.200 0.052 0.000 2.051 8 E HA -0.160 4.190 4.350 0.001 0.000 0.192 8 E C 1.718 178.339 176.600 0.036 0.000 0.991 8 E CA 2.021 58.443 56.400 0.038 0.000 0.799 8 E CB 0.163 29.879 29.700 0.026 0.000 0.748 8 E HN 0.403 nan 8.360 nan 0.000 0.449 9 T N 1.506 116.080 114.554 0.033 0.000 2.665 9 T HA -0.209 4.141 4.350 0.001 0.000 0.268 9 T C 1.865 176.587 174.700 0.036 0.000 1.035 9 T CA 1.494 63.611 62.100 0.028 0.000 1.151 9 T CB -0.296 68.584 68.868 0.020 0.000 0.862 9 T HN 0.158 nan 8.240 nan 0.000 0.438 10 L N 0.708 121.963 121.223 0.052 0.000 2.017 10 L HA -0.115 4.225 4.340 0.001 0.000 0.208 10 L C 2.672 179.577 176.870 0.057 0.000 1.073 10 L CA 1.321 56.199 54.840 0.062 0.000 0.745 10 L CB -0.569 41.547 42.059 0.096 0.000 0.894 10 L HN 0.251 nan 8.230 nan 0.000 0.432 11 N N -0.037 118.700 118.700 0.062 0.000 2.106 11 N HA -0.193 4.548 4.740 0.001 0.000 0.188 11 N C 1.490 177.022 175.510 0.037 0.000 1.029 11 N CA 1.388 54.470 53.050 0.053 0.000 0.848 11 N CB 0.000 38.520 38.487 0.054 0.000 1.007 11 N HN 0.166 nan 8.380 nan 0.000 0.423 12 D N -0.126 120.293 120.400 0.031 0.000 2.117 12 D HA -0.101 4.539 4.640 0.001 0.000 0.197 12 D C 1.361 177.673 176.300 0.021 0.000 0.987 12 D CA 0.899 54.913 54.000 0.023 0.000 0.829 12 D CB -0.396 40.416 40.800 0.019 0.000 0.961 12 D HN 0.383 nan 8.370 nan 0.000 0.460 13 N N 0.174 118.887 118.700 0.022 0.000 2.354 13 N HA -0.071 4.669 4.740 0.001 0.000 0.179 13 N C 1.826 177.348 175.510 0.019 0.000 1.021 13 N CA 0.015 53.076 53.050 0.019 0.000 0.887 13 N CB 0.124 38.622 38.487 0.018 0.000 0.974 13 N HN 0.087 nan 8.380 nan 0.000 0.437 14 L N 2.348 123.585 121.223 0.023 0.000 2.042 14 L HA -0.151 4.189 4.340 0.001 0.000 0.210 14 L C 1.958 178.838 176.870 0.017 0.000 1.076 14 L CA 1.762 56.614 54.840 0.021 0.000 0.749 14 L CB -0.439 41.636 42.059 0.027 0.000 0.893 14 L HN -0.036 nan 8.230 nan 0.000 0.432 15 K N -1.462 118.949 120.400 0.018 0.000 2.026 15 K HA -0.136 4.184 4.320 0.001 0.000 0.208 15 K C 1.931 178.538 176.600 0.012 0.000 1.048 15 K CA 1.578 57.873 56.287 0.015 0.000 0.929 15 K CB -0.430 32.079 32.500 0.015 0.000 0.713 15 K HN 0.204 nan 8.250 nan 0.000 0.439 16 V N 1.602 121.523 119.914 0.012 0.000 2.332 16 V HA -0.266 3.855 4.120 0.001 0.000 0.248 16 V C 2.134 178.233 176.094 0.008 0.000 1.055 16 V CA 1.724 64.029 62.300 0.010 0.000 1.038 16 V CB -0.429 31.400 31.823 0.010 0.000 0.651 16 V HN 0.272 nan 8.190 nan 0.000 0.450 17 I N -0.052 120.523 120.570 0.009 0.000 2.315 17 I HA -0.207 3.964 4.170 0.001 0.000 0.248 17 I C 2.496 178.617 176.117 0.007 0.000 1.117 17 I CA 1.470 62.775 61.300 0.008 0.000 1.404 17 I CB -0.335 37.669 38.000 0.008 0.000 1.071 17 I HN 0.414 nan 8.210 nan 0.000 0.419 18 E N 0.573 120.778 120.200 0.007 0.000 2.274 18 E HA -0.182 4.168 4.350 0.001 0.000 0.194 18 E C 1.531 178.134 176.600 0.006 0.000 0.996 18 E CA 0.809 57.213 56.400 0.006 0.000 0.840 18 E CB -0.084 29.621 29.700 0.008 0.000 0.772 18 E HN 0.472 nan 8.360 nan 0.000 0.491 19 K N 0.333 120.737 120.400 0.006 0.000 2.358 19 K HA 0.243 4.563 4.320 0.001 0.000 0.200 19 K C 0.266 176.869 176.600 0.005 0.000 1.030 19 K CA -0.276 56.014 56.287 0.005 0.000 1.097 19 K CB 1.047 33.550 32.500 0.006 0.000 0.862 19 K HN -0.024 nan 8.250 nan 0.000 0.534 20 A N 0.928 123.751 122.820 0.004 0.000 2.287 20 A HA 0.178 4.499 4.320 0.001 0.000 0.273 20 A C 0.067 177.653 177.584 0.003 0.000 1.091 20 A CA -0.238 51.801 52.037 0.004 0.000 0.817 20 A CB 0.435 19.437 19.000 0.004 0.000 1.069 20 A HN 0.076 nan 8.150 nan 0.000 0.492 21 D N -1.258 119.144 120.400 0.003 0.000 2.457 21 D HA 0.094 4.734 4.640 0.001 0.000 0.254 21 D C -0.363 175.939 176.300 0.002 0.000 1.097 21 D CA 0.664 54.665 54.000 0.002 0.000 0.870 21 D CB 0.248 41.049 40.800 0.002 0.000 1.253 21 D HN 0.753 nan 8.370 nan 0.000 0.500 22 N N -0.942 117.760 118.700 0.002 0.000 2.455 22 N HA 0.482 5.222 4.740 0.001 0.000 0.278 22 N C 0.462 175.974 175.510 0.002 0.000 1.291 22 N CA -0.527 52.524 53.050 0.002 0.000 0.780 22 N CB 1.577 40.065 38.487 0.002 0.000 1.520 22 N HN -0.211 nan 8.380 nan 0.000 0.486 23 A N 0.570 123.391 122.820 0.002 0.000 1.902 23 A HA 0.018 4.338 4.320 0.001 0.000 0.217 23 A C 2.149 179.734 177.584 0.002 0.000 1.181 23 A CA 1.977 54.015 52.037 0.002 0.000 0.623 23 A CB -1.584 17.417 19.000 0.002 0.000 0.818 23 A HN 0.895 nan 8.150 nan 0.000 0.443 24 A N -0.442 122.379 122.820 0.002 0.000 1.948 24 A HA -0.275 4.046 4.320 0.001 0.000 0.220 24 A C 2.116 179.701 177.584 0.003 0.000 1.177 24 A CA 1.873 53.911 52.037 0.002 0.000 0.636 24 A CB -0.608 18.394 19.000 0.002 0.000 0.815 24 A HN 0.702 nan 8.150 nan 0.000 0.449 25 Q N -0.665 119.137 119.800 0.003 0.000 2.046 25 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 25 Q C 2.178 178.181 176.000 0.004 0.000 0.975 25 Q CA 1.638 57.443 55.803 0.004 0.000 0.836 25 Q CB -0.385 28.355 28.738 0.004 0.000 0.896 25 Q HN 0.508 nan 8.270 nan 0.000 0.428 26 V N 1.382 121.298 119.914 0.004 0.000 2.270 26 V HA -0.273 3.848 4.120 0.001 0.000 0.245 26 V C 2.301 178.398 176.094 0.005 0.000 1.043 26 V CA 1.980 64.282 62.300 0.004 0.000 1.014 26 V CB -0.664 31.161 31.823 0.004 0.000 0.645 26 V HN 0.327 nan 8.190 nan 0.000 0.447 27 K N 0.522 120.924 120.400 0.004 0.000 2.052 27 K HA -0.359 3.961 4.320 0.001 0.000 0.215 27 K C 1.914 178.516 176.600 0.004 0.000 1.053 27 K CA 2.726 59.015 56.287 0.003 0.000 0.934 27 K CB -0.480 32.021 32.500 0.003 0.000 0.717 27 K HN 0.568 nan 8.250 nan 0.000 0.450 28 D N -0.797 119.606 120.400 0.004 0.000 2.144 28 D HA -0.110 4.530 4.640 0.001 0.000 0.199 28 D C 1.678 177.981 176.300 0.005 0.000 0.984 28 D CA 1.447 55.449 54.000 0.004 0.000 0.834 28 D CB -0.060 40.742 40.800 0.004 0.000 0.955 28 D HN 0.394 nan 8.370 nan 0.000 0.465 29 A N 0.142 122.966 122.820 0.006 0.000 1.873 29 A HA -0.063 4.258 4.320 0.001 0.000 0.215 29 A C 2.384 179.973 177.584 0.009 0.000 1.186 29 A CA 1.031 53.072 52.037 0.008 0.000 0.616 29 A CB -0.954 18.051 19.000 0.009 0.000 0.823 29 A HN 0.353 nan 8.150 nan 0.000 0.442 30 L N -0.534 120.694 121.223 0.008 0.000 2.042 30 L HA -0.201 4.139 4.340 0.001 0.000 0.210 30 L C 2.788 179.663 176.870 0.008 0.000 1.076 30 L CA 1.836 56.681 54.840 0.009 0.000 0.749 30 L CB -0.804 41.259 42.059 0.007 0.000 0.893 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 T N -0.713 113.845 114.554 0.006 0.000 2.788 31 T HA -0.183 4.168 4.350 0.001 0.000 0.268 31 T C 1.910 176.613 174.700 0.004 0.000 1.044 31 T CA 1.195 63.298 62.100 0.004 0.000 1.139 31 T CB -0.043 68.826 68.868 0.003 0.000 0.867 31 T HN 0.294 nan 8.240 nan 0.000 0.454 32 K N 0.588 120.991 120.400 0.005 0.000 2.097 32 K HA 0.087 4.408 4.320 0.001 0.000 0.205 32 K C 2.382 178.987 176.600 0.008 0.000 1.050 32 K CA 1.067 57.358 56.287 0.005 0.000 0.938 32 K CB -0.210 32.294 32.500 0.007 0.000 0.718 32 K HN 0.334 nan 8.250 nan 0.000 0.442 33 M N 0.229 119.837 119.600 0.013 0.000 2.108 33 M HA -0.189 4.292 4.480 0.001 0.000 0.261 33 M C 2.399 178.710 176.300 0.018 0.000 1.066 33 M CA 1.504 56.817 55.300 0.021 0.000 1.107 33 M CB -0.249 32.366 32.600 0.025 0.000 1.356 33 M HN 0.107 nan 8.290 nan 0.000 0.406 34 R N 0.526 121.033 120.500 0.012 0.000 2.081 34 R HA -0.123 4.218 4.340 0.001 0.000 0.235 34 R C 2.136 178.435 176.300 -0.003 0.000 1.131 34 R CA 1.547 57.653 56.100 0.009 0.000 0.960 34 R CB -0.220 30.084 30.300 0.007 0.000 0.856 34 R HN 0.347 nan 8.270 nan 0.000 0.436 35 A N 0.953 123.769 122.820 -0.007 0.000 1.858 35 A HA -0.111 4.210 4.320 0.001 0.000 0.216 35 A C 2.400 179.965 177.584 -0.032 0.000 1.190 35 A CA 1.757 53.783 52.037 -0.017 0.000 0.617 35 A CB -0.961 18.032 19.000 -0.012 0.000 0.827 35 A HN 0.531 nan 8.150 nan 0.000 0.443 36 A N -0.345 122.461 122.820 -0.023 0.000 1.978 36 A HA 0.138 4.459 4.320 0.001 0.000 0.220 36 A C 2.457 179.993 177.584 -0.080 0.000 1.170 36 A CA 2.174 54.190 52.037 -0.035 0.000 0.636 36 A CB -0.911 18.086 19.000 -0.004 0.000 0.810 36 A HN 1.056 nan 8.150 nan 0.000 0.448 37 A N -0.221 122.568 122.820 -0.053 0.000 1.873 37 A HA 0.019 4.339 4.320 0.001 0.000 0.215 37 A C 2.130 179.580 177.584 -0.222 0.000 1.186 37 A CA 1.358 53.347 52.037 -0.080 0.000 0.616 37 A CB -0.582 18.463 19.000 0.075 0.000 0.823 37 A HN 0.461 nan 8.150 nan 0.000 0.442 38 L N -0.514 120.639 121.223 -0.117 0.000 2.083 38 L HA -0.194 4.147 4.340 0.001 0.000 0.209 38 L C 2.336 179.110 176.870 -0.159 0.000 1.083 38 L CA 1.655 56.426 54.840 -0.115 0.000 0.752 38 L CB -0.519 41.507 42.059 -0.055 0.000 0.899 38 L HN 0.388 nan 8.230 nan 0.000 0.433 39 D N 0.011 120.321 120.400 -0.151 0.000 2.149 39 D HA -0.115 4.525 4.640 0.001 0.000 0.201 39 D C 2.142 178.325 176.300 -0.196 0.000 0.972 39 D CA 1.227 55.149 54.000 -0.130 0.000 0.835 39 D CB 0.218 40.968 40.800 -0.085 0.000 0.966 39 D HN 0.218 nan 8.370 nan 0.000 0.476 40 A N 0.216 122.829 122.820 -0.344 0.000 1.969 40 A HA -0.156 4.165 4.320 0.001 0.000 0.218 40 A C 2.115 179.320 177.584 -0.632 0.000 1.169 40 A CA 1.409 53.156 52.037 -0.484 0.000 0.635 40 A CB -0.716 17.867 19.000 -0.694 0.000 0.810 40 A HN 0.363 nan 8.150 nan 0.000 0.445 41 Q N 0.005 119.344 119.800 -0.768 0.000 2.364 41 Q HA -0.137 4.204 4.340 0.001 0.000 0.209 41 Q C 1.160 177.133 176.000 -0.046 0.000 0.977 41 Q CA 1.239 56.804 55.803 -0.397 0.000 0.885 41 Q CB -0.032 28.583 28.738 -0.205 0.000 0.941 41 Q HN 0.621 nan 8.270 nan 0.000 0.464 42 K N -0.448 119.911 120.400 -0.068 0.000 2.426 42 K HA 0.171 4.492 4.320 0.001 0.000 0.193 42 K C 0.315 176.932 176.600 0.027 0.000 1.028 42 K CA 0.299 56.584 56.287 -0.004 0.000 1.047 42 K CB 0.541 33.027 32.500 -0.024 0.000 0.821 42 K HN 0.088 nan 8.250 nan 0.000 0.513 43 A N 1.507 124.361 122.820 0.057 0.000 2.293 43 A HA 0.337 4.657 4.320 0.001 0.000 0.302 43 A C -0.191 177.407 177.584 0.024 0.000 1.119 43 A CA -0.280 51.786 52.037 0.048 0.000 0.823 43 A CB 0.586 19.618 19.000 0.054 0.000 1.097 43 A HN 0.031 nan 8.150 nan 0.000 0.491 44 T N 4.590 119.105 114.554 -0.065 0.000 2.733 44 T HA 0.492 4.843 4.350 0.001 0.000 0.294 44 T C -2.285 172.291 174.700 -0.207 0.000 0.956 44 T CA -0.654 61.334 62.100 -0.187 0.000 0.987 44 T CB 0.680 69.469 68.868 -0.132 0.000 0.920 44 T HN 0.590 nan 8.240 nan 0.000 0.470 45 P HA 0.244 nan 4.420 nan 0.000 0.274 45 P C -2.231 174.980 177.300 -0.147 0.000 1.237 45 P CA -1.662 61.304 63.100 -0.222 0.000 0.793 45 P CB 0.610 32.109 31.700 -0.335 0.000 0.977 46 P HA -0.158 nan 4.420 nan 0.000 0.216 46 P C 1.558 178.836 177.300 -0.037 0.000 1.153 46 P CA 1.846 64.924 63.100 -0.037 0.000 0.858 46 P CB -0.016 31.681 31.700 -0.005 0.000 0.789 47 K N -0.787 119.602 120.400 -0.018 0.000 2.211 47 K HA -0.051 4.270 4.320 0.001 0.000 0.204 47 K C 1.469 178.051 176.600 -0.030 0.000 1.047 47 K CA 1.041 57.335 56.287 0.012 0.000 0.935 47 K CB -0.537 32.023 32.500 0.099 0.000 0.728 47 K HN 0.134 nan 8.250 nan 0.000 0.452 48 L N -0.385 120.769 121.223 -0.115 0.000 2.769 48 L HA 0.163 4.504 4.340 0.001 0.000 0.240 48 L C 1.029 177.825 176.870 -0.124 0.000 1.163 48 L CA -0.059 54.689 54.840 -0.153 0.000 0.962 48 L CB 0.174 42.046 42.059 -0.310 0.000 1.258 48 L HN 0.125 nan 8.230 nan 0.000 0.513 49 E N 0.579 120.724 120.200 -0.091 0.000 2.333 49 E HA -0.187 4.164 4.350 0.001 0.000 0.198 49 E C 0.706 177.275 176.600 -0.051 0.000 1.007 49 E CA 0.863 57.221 56.400 -0.071 0.000 0.845 49 E CB 0.251 29.921 29.700 -0.051 0.000 0.766 49 E HN 0.429 nan 8.360 nan 0.000 0.507 50 D N -0.223 120.151 120.400 -0.043 0.000 2.379 50 D HA 0.029 4.670 4.640 0.001 0.000 0.208 50 D C 0.075 176.357 176.300 -0.029 0.000 1.065 50 D CA 0.305 54.287 54.000 -0.029 0.000 0.848 50 D CB 0.440 41.229 40.800 -0.018 0.000 0.949 50 D HN -0.023 nan 8.370 nan 0.000 0.509 51 K N 0.875 121.250 120.400 -0.041 0.000 2.118 51 K HA 0.205 4.526 4.320 0.001 0.000 0.264 51 K C 0.345 176.924 176.600 -0.036 0.000 1.000 51 K CA -0.392 55.874 56.287 -0.036 0.000 0.929 51 K CB 1.492 33.964 32.500 -0.046 0.000 1.021 51 K HN -0.144 nan 8.250 nan 0.000 0.463 52 S N 2.587 118.273 115.700 -0.024 0.000 2.626 52 S HA -0.008 4.463 4.470 0.001 0.000 0.303 52 S C -1.364 173.219 174.600 -0.027 0.000 1.256 52 S CA -0.954 57.234 58.200 -0.020 0.000 1.069 52 S CB 0.190 63.384 63.200 -0.011 0.000 0.807 52 S HN 0.327 nan 8.310 nan 0.000 0.500 53 P HA 0.064 nan 4.420 nan 0.000 0.236 53 P C 0.042 177.334 177.300 -0.014 0.000 1.172 53 P CA 0.796 63.880 63.100 -0.028 0.000 0.759 53 P CB 0.004 31.692 31.700 -0.021 0.000 0.843 54 D N -1.004 119.391 120.400 -0.009 0.000 2.599 54 D HA 0.050 4.691 4.640 0.001 0.000 0.249 54 D C 0.155 176.456 176.300 0.003 0.000 1.313 54 D CA -0.087 53.914 54.000 0.002 0.000 0.815 54 D CB 0.198 41.001 40.800 0.005 0.000 1.077 54 D HN 0.015 nan 8.370 nan 0.000 0.492 55 S N -0.637 115.060 115.700 -0.005 0.000 2.596 55 S HA 0.196 4.667 4.470 0.001 0.000 0.260 55 S C -1.485 173.122 174.600 0.012 0.000 1.336 55 S CA -0.776 57.425 58.200 0.001 0.000 0.993 55 S CB 0.952 64.148 63.200 -0.006 0.000 0.923 55 S HN -0.111 nan 8.310 nan 0.000 0.567 56 P HA -0.074 nan 4.420 nan 0.000 0.216 56 P C 1.046 178.380 177.300 0.056 0.000 1.150 56 P CA 1.255 64.379 63.100 0.040 0.000 0.837 56 P CB -0.032 31.695 31.700 0.045 0.000 0.786 57 E N -1.461 118.766 120.200 0.044 0.000 2.072 57 E HA -0.100 4.251 4.350 0.001 0.000 0.191 57 E C 2.035 178.576 176.600 -0.098 0.000 0.985 57 E CA 1.171 57.587 56.400 0.026 0.000 0.801 57 E CB -0.702 29.007 29.700 0.015 0.000 0.750 57 E HN 0.157 nan 8.360 nan 0.000 0.452 58 M N -0.294 119.262 119.600 -0.074 0.000 2.200 58 M HA -0.105 4.376 4.480 0.001 0.000 0.265 58 M C 2.187 178.520 176.300 0.055 0.000 1.066 58 M CA 0.899 56.165 55.300 -0.058 0.000 1.127 58 M CB -0.689 31.877 32.600 -0.057 0.000 1.379 58 M HN 0.272 nan 8.290 nan 0.000 0.420 59 C N 0.406 119.734 119.300 0.047 0.000 2.435 59 C HA -0.138 4.322 4.460 0.001 0.000 0.279 59 C C 2.387 177.424 174.990 0.077 0.000 1.321 59 C CA 0.913 59.969 59.018 0.063 0.000 1.752 59 C CB -1.043 26.723 27.740 0.044 0.000 1.959 59 C HN 0.558 nan 8.230 nan 0.000 0.500 60 D N 0.279 120.733 120.400 0.090 0.000 2.078 60 D HA -0.185 4.456 4.640 0.001 0.000 0.193 60 D C 1.861 178.240 176.300 0.132 0.000 0.990 60 D CA 1.303 55.379 54.000 0.125 0.000 0.827 60 D CB -0.426 40.505 40.800 0.217 0.000 0.975 60 D HN 0.427 nan 8.370 nan 0.000 0.451 61 F N 1.006 120.910 119.950 -0.075 0.000 2.091 61 F HA -0.223 4.305 4.527 0.001 0.000 0.299 61 F C 2.210 178.015 175.800 0.007 0.000 1.103 61 F CA 2.283 60.219 58.000 -0.106 0.000 1.228 61 F CB -0.586 38.258 39.000 -0.259 0.000 0.984 61 F HN 0.049 nan 8.300 nan 0.000 0.477 62 A N 0.118 123.062 122.820 0.207 0.000 1.930 62 A HA -0.031 4.290 4.320 0.001 0.000 0.217 62 A C 2.366 179.981 177.584 0.052 0.000 1.175 62 A CA 1.612 53.748 52.037 0.164 0.000 0.627 62 A CB -1.552 17.550 19.000 0.169 0.000 0.815 62 A HN 0.518 nan 8.150 nan 0.000 0.443 63 A N -0.343 122.488 122.820 0.020 0.000 1.972 63 A HA 0.101 4.421 4.320 0.001 0.000 0.219 63 A C 2.382 179.917 177.584 -0.082 0.000 1.169 63 A CA 1.902 53.933 52.037 -0.010 0.000 0.635 63 A CB -1.374 17.628 19.000 0.003 0.000 0.810 63 A HN 0.730 nan 8.150 nan 0.000 0.446 64 G N -0.992 107.696 108.800 -0.186 0.000 2.476 64 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 64 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 64 G C 1.397 176.037 174.900 -0.433 0.000 1.164 64 G CA 1.187 46.072 45.100 -0.357 0.000 0.768 64 G HN 0.493 nan 8.290 nan 0.000 0.560 65 F N 1.479 121.309 119.950 -0.201 0.000 2.186 65 F HA 0.114 4.641 4.527 0.000 0.000 0.299 65 F C 3.040 178.784 175.800 -0.092 0.000 1.090 65 F CA 0.710 58.613 58.000 -0.160 0.000 1.307 65 F CB -0.006 38.885 39.000 -0.182 0.000 1.019 65 F HN 0.241 nan 8.300 nan 0.000 0.489 66 A N 0.402 123.263 122.820 0.068 0.000 1.930 66 A HA -0.131 4.190 4.320 0.001 0.000 0.217 66 A C 2.158 179.747 177.584 0.008 0.000 1.175 66 A CA 1.391 53.453 52.037 0.041 0.000 0.627 66 A CB -0.987 18.030 19.000 0.029 0.000 0.815 66 A HN 0.380 nan 8.150 nan 0.000 0.443 67 I N -0.970 119.583 120.570 -0.028 0.000 2.179 67 I HA -0.255 3.915 4.170 0.001 0.000 0.242 67 I C 2.429 178.524 176.117 -0.036 0.000 1.088 67 I CA 1.258 62.533 61.300 -0.041 0.000 1.357 67 I CB -0.294 37.664 38.000 -0.069 0.000 1.051 67 I HN 0.360 nan 8.210 nan 0.000 0.409 68 L N 0.354 121.547 121.223 -0.049 0.000 2.013 68 L HA -0.215 4.126 4.340 0.001 0.000 0.212 68 L C 2.434 179.317 176.870 0.022 0.000 1.073 68 L CA 1.801 56.631 54.840 -0.017 0.000 0.753 68 L CB -0.435 41.623 42.059 -0.001 0.000 0.890 68 L HN -0.005 nan 8.230 nan 0.000 0.432 69 V N -0.263 119.679 119.914 0.045 0.000 2.343 69 V HA -0.230 3.890 4.120 0.001 0.000 0.247 69 V C 2.598 178.702 176.094 0.018 0.000 1.051 69 V CA 1.768 64.091 62.300 0.038 0.000 1.036 69 V CB -1.583 30.265 31.823 0.042 0.000 0.654 69 V HN 0.647 nan 8.190 nan 0.000 0.451 70 G N -0.965 107.841 108.800 0.011 0.000 2.476 70 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 70 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 70 G C 1.507 176.407 174.900 -0.001 0.000 1.164 70 G CA 1.068 46.170 45.100 0.003 0.000 0.768 70 G HN 0.556 nan 8.290 nan 0.000 0.560 71 Q N -0.365 119.433 119.800 -0.005 0.000 2.119 71 Q HA 0.088 4.429 4.340 0.001 0.000 0.201 71 Q C 2.629 178.628 176.000 -0.002 0.000 0.972 71 Q CA 0.704 56.503 55.803 -0.007 0.000 0.847 71 Q CB -0.148 28.581 28.738 -0.015 0.000 0.903 71 Q HN 0.529 nan 8.270 nan 0.000 0.433 72 I N 1.115 121.687 120.570 0.004 0.000 2.264 72 I HA -0.290 3.880 4.170 0.001 0.000 0.248 72 I C 1.434 177.554 176.117 0.006 0.000 1.111 72 I CA 1.007 62.312 61.300 0.008 0.000 1.382 72 I CB -0.151 37.858 38.000 0.015 0.000 1.060 72 I HN 0.170 nan 8.210 nan 0.000 0.418 73 D N 0.669 121.072 120.400 0.005 0.000 2.117 73 D HA -0.157 4.483 4.640 0.001 0.000 0.198 73 D C 1.753 178.054 176.300 0.002 0.000 0.982 73 D CA 1.117 55.119 54.000 0.003 0.000 0.828 73 D CB -0.356 40.446 40.800 0.004 0.000 0.967 73 D HN 0.266 nan 8.370 nan 0.000 0.464 74 D N 0.457 120.857 120.400 0.000 0.000 2.123 74 D HA -0.115 4.525 4.640 0.001 0.000 0.196 74 D C 1.928 178.227 176.300 -0.001 0.000 0.992 74 D CA 1.370 55.369 54.000 -0.001 0.000 0.833 74 D CB -0.238 40.560 40.800 -0.003 0.000 0.954 74 D HN 0.174 nan 8.370 nan 0.000 0.455 75 A N 0.218 123.038 122.820 -0.000 0.000 1.930 75 A HA 0.010 4.330 4.320 0.001 0.000 0.215 75 A C 2.297 179.882 177.584 0.002 0.000 1.176 75 A CA 0.328 52.365 52.037 0.000 0.000 0.632 75 A CB -0.604 18.396 19.000 0.001 0.000 0.819 75 A HN 0.171 nan 8.150 nan 0.000 0.445 76 L N -0.192 121.032 121.223 0.002 0.000 2.013 76 L HA -0.240 4.101 4.340 0.001 0.000 0.212 76 L C 2.749 179.620 176.870 0.002 0.000 1.073 76 L CA 2.047 56.889 54.840 0.002 0.000 0.753 76 L CB -0.325 41.736 42.059 0.003 0.000 0.890 76 L HN 0.426 nan 8.230 nan 0.000 0.432 77 K N 0.599 120.999 120.400 0.001 0.000 2.148 77 K HA -0.159 4.161 4.320 0.001 0.000 0.204 77 K C 2.023 178.623 176.600 0.000 0.000 1.050 77 K CA 1.281 57.569 56.287 0.001 0.000 0.942 77 K CB -0.126 32.374 32.500 0.000 0.000 0.724 77 K HN 0.333 nan 8.250 nan 0.000 0.446 78 L N 0.438 121.661 121.223 0.000 0.000 2.093 78 L HA -0.120 4.221 4.340 0.001 0.000 0.208 78 L C 2.626 179.497 176.870 0.001 0.000 1.085 78 L CA 1.162 56.002 54.840 0.000 0.000 0.755 78 L CB -0.428 41.630 42.059 -0.000 0.000 0.904 78 L HN 0.168 nan 8.230 nan 0.000 0.435 79 A N 0.113 122.934 122.820 0.001 0.000 1.897 79 A HA -0.188 4.132 4.320 0.001 0.000 0.215 79 A C 1.972 179.557 177.584 0.001 0.000 1.181 79 A CA 1.836 53.874 52.037 0.001 0.000 0.620 79 A CB -0.641 18.360 19.000 0.002 0.000 0.821 79 A HN 0.432 nan 8.150 nan 0.000 0.443 80 N N -0.028 118.673 118.700 0.001 0.000 2.120 80 N HA -0.126 4.615 4.740 0.001 0.000 0.188 80 N C 1.348 176.858 175.510 0.001 0.000 1.024 80 N CA 1.349 54.399 53.050 0.001 0.000 0.852 80 N CB -0.186 38.301 38.487 0.001 0.000 1.003 80 N HN 0.589 nan 8.380 nan 0.000 0.424 81 E N -0.582 119.618 120.200 0.001 0.000 2.515 81 E HA -0.007 4.344 4.350 0.001 0.000 0.201 81 E C 1.090 177.691 176.600 0.000 0.000 1.071 81 E CA 0.402 56.802 56.400 0.000 0.000 0.880 81 E CB 0.004 29.704 29.700 0.000 0.000 0.828 81 E HN 0.510 nan 8.360 nan 0.000 0.540 82 G N 1.633 110.434 108.800 0.001 0.000 2.234 82 G HA2 -0.315 3.646 3.960 0.001 0.000 0.235 82 G HA3 -0.315 3.646 3.960 0.001 0.000 0.235 82 G C 0.144 175.045 174.900 0.001 0.000 0.997 82 G CA 0.044 45.144 45.100 0.001 0.000 0.623 82 G HN 0.217 nan 8.290 nan 0.000 0.514 83 K N 1.775 122.175 120.400 0.000 0.000 2.127 83 K HA 0.564 4.885 4.320 0.001 0.000 0.261 83 K C 1.475 178.076 176.600 0.000 0.000 1.129 83 K CA 0.054 56.342 56.287 0.000 0.000 0.993 83 K CB 1.336 33.836 32.500 -0.000 0.000 1.410 83 K HN 0.140 nan 8.250 nan 0.000 0.380 84 V N 2.247 122.162 119.914 0.001 0.000 2.261 84 V HA -0.302 3.819 4.120 0.001 0.000 0.246 84 V C 1.849 177.943 176.094 0.001 0.000 1.047 84 V CA 1.649 63.950 62.300 0.001 0.000 1.015 84 V CB -0.290 31.534 31.823 0.001 0.000 0.642 84 V HN 0.627 nan 8.190 nan 0.000 0.446 85 K N -0.207 120.193 120.400 0.001 0.000 2.148 85 K HA -0.167 4.153 4.320 0.001 0.000 0.204 85 K C 2.154 178.754 176.600 -0.000 0.000 1.050 85 K CA 1.355 57.642 56.287 0.000 0.000 0.942 85 K CB -0.162 32.338 32.500 0.000 0.000 0.724 85 K HN 0.501 nan 8.250 nan 0.000 0.446 86 E N 0.138 120.338 120.200 -0.000 0.000 2.072 86 E HA -0.130 4.220 4.350 0.001 0.000 0.191 86 E C 1.939 178.539 176.600 -0.001 0.000 0.985 86 E CA 1.069 57.469 56.400 -0.001 0.000 0.801 86 E CB -0.005 29.694 29.700 -0.001 0.000 0.750 86 E HN 0.359 nan 8.360 nan 0.000 0.452 87 A N 0.653 123.473 122.820 -0.000 0.000 1.898 87 A HA -0.227 4.093 4.320 0.001 0.000 0.216 87 A C 2.005 179.590 177.584 0.000 0.000 1.181 87 A CA 1.271 53.309 52.037 0.000 0.000 0.620 87 A CB -0.418 18.582 19.000 0.001 0.000 0.819 87 A HN 0.186 nan 8.150 nan 0.000 0.442 88 Q N -0.756 119.044 119.800 0.001 0.000 2.181 88 Q HA -0.140 4.201 4.340 0.001 0.000 0.205 88 Q C 2.276 178.276 176.000 0.000 0.000 0.980 88 Q CA 1.419 57.222 55.803 0.001 0.000 0.862 88 Q CB -0.316 28.423 28.738 0.002 0.000 0.905 88 Q HN 0.711 nan 8.270 nan 0.000 0.429 89 A N 0.444 123.264 122.820 -0.001 0.000 1.975 89 A HA 0.094 4.415 4.320 0.001 0.000 0.215 89 A C 2.236 179.818 177.584 -0.004 0.000 1.170 89 A CA 0.976 53.012 52.037 -0.002 0.000 0.656 89 A CB -0.469 18.530 19.000 -0.003 0.000 0.821 89 A HN 0.365 nan 8.150 nan 0.000 0.449 90 A N 0.256 123.074 122.820 -0.003 0.000 1.917 90 A HA 0.057 4.377 4.320 0.001 0.000 0.219 90 A C 2.438 180.019 177.584 -0.005 0.000 1.182 90 A CA 2.240 54.274 52.037 -0.005 0.000 0.633 90 A CB -0.890 18.108 19.000 -0.003 0.000 0.819 90 A HN 1.021 nan 8.150 nan 0.000 0.448 91 A N -1.154 121.664 122.820 -0.002 0.000 1.929 91 A HA -0.061 4.260 4.320 0.001 0.000 0.216 91 A C 1.956 179.538 177.584 -0.003 0.000 1.176 91 A CA 1.447 53.483 52.037 -0.001 0.000 0.628 91 A CB -0.376 18.625 19.000 0.003 0.000 0.816 91 A HN 0.409 nan 8.150 nan 0.000 0.444 92 E N 0.014 120.212 120.200 -0.003 0.000 2.118 92 E HA -0.204 4.146 4.350 0.001 0.000 0.195 92 E C 2.122 178.716 176.600 -0.010 0.000 0.992 92 E CA 1.024 57.422 56.400 -0.004 0.000 0.804 92 E CB -0.247 29.451 29.700 -0.003 0.000 0.741 92 E HN 0.598 nan 8.360 nan 0.000 0.458 93 Q N 0.072 119.865 119.800 -0.011 0.000 2.124 93 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 93 Q C 2.524 178.509 176.000 -0.024 0.000 0.977 93 Q CA 0.630 56.423 55.803 -0.017 0.000 0.850 93 Q CB -0.239 28.490 28.738 -0.015 0.000 0.901 93 Q HN 0.367 nan 8.270 nan 0.000 0.429 94 L N 0.610 121.819 121.223 -0.022 0.000 2.137 94 L HA -0.265 4.075 4.340 0.001 0.000 0.213 94 L C 2.328 179.170 176.870 -0.046 0.000 1.085 94 L CA 1.414 56.235 54.840 -0.032 0.000 0.760 94 L CB -0.422 41.625 42.059 -0.020 0.000 0.893 94 L HN 0.167 nan 8.230 nan 0.000 0.434 95 K N -0.809 119.570 120.400 -0.034 0.000 2.209 95 K HA -0.115 4.206 4.320 0.001 0.000 0.204 95 K C 2.038 178.603 176.600 -0.058 0.000 1.048 95 K CA 1.482 57.747 56.287 -0.037 0.000 0.940 95 K CB -0.217 32.273 32.500 -0.016 0.000 0.729 95 K HN 0.289 nan 8.250 nan 0.000 0.451 96 T N 0.798 115.319 114.554 -0.055 0.000 2.759 96 T HA -0.127 4.223 4.350 0.001 0.000 0.269 96 T C 1.820 176.460 174.700 -0.099 0.000 1.042 96 T CA 1.770 63.831 62.100 -0.064 0.000 1.140 96 T CB -0.253 68.585 68.868 -0.051 0.000 0.864 96 T HN 0.301 nan 8.240 nan 0.000 0.455 97 T N 1.318 115.805 114.554 -0.111 0.000 2.737 97 T HA -0.108 4.243 4.350 0.001 0.000 0.265 97 T C 2.359 176.914 174.700 -0.242 0.000 1.038 97 T CA 1.305 63.309 62.100 -0.160 0.000 1.144 97 T CB -0.714 68.066 68.868 -0.145 0.000 0.866 97 T HN 0.496 nan 8.240 nan 0.000 0.434 98 C N 1.588 120.745 119.300 -0.238 0.000 2.413 98 C HA -0.061 4.400 4.460 0.001 0.000 0.276 98 C C 2.728 177.393 174.990 -0.541 0.000 1.236 98 C CA 0.725 59.505 59.018 -0.397 0.000 1.735 98 C CB -1.458 26.161 27.740 -0.201 0.000 2.031 98 C HN 0.660 nan 8.230 nan 0.000 0.474 99 N N 0.978 119.528 118.700 -0.250 0.000 2.250 99 N HA -0.019 4.721 4.740 0.001 0.000 0.181 99 N C 1.696 177.133 175.510 -0.121 0.000 1.017 99 N CA 1.323 54.297 53.050 -0.127 0.000 0.866 99 N CB -0.227 38.234 38.487 -0.044 0.000 0.985 99 N HN 0.400 nan 8.380 nan 0.000 0.429 100 A N -0.137 122.599 122.820 -0.139 0.000 1.933 100 A HA -0.142 4.179 4.320 0.001 0.000 0.218 100 A C 2.663 180.164 177.584 -0.138 0.000 1.175 100 A CA 1.421 53.387 52.037 -0.118 0.000 0.628 100 A CB -1.394 17.543 19.000 -0.105 0.000 0.814 100 A HN 0.607 nan 8.150 nan 0.000 0.444 101 C N -0.634 118.554 119.300 -0.187 0.000 2.446 101 C HA -0.106 4.355 4.460 0.001 0.000 0.277 101 C C 2.536 177.527 174.990 0.003 0.000 1.275 101 C CA 1.391 60.343 59.018 -0.110 0.000 1.727 101 C CB -1.627 25.987 27.740 -0.209 0.000 2.010 101 C HN 0.749 nan 8.230 nan 0.000 0.486 102 H N -0.441 118.625 119.070 -0.007 0.000 2.387 102 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 102 H C 2.371 177.677 175.328 -0.037 0.000 1.099 102 H CA 1.773 57.830 56.048 0.015 0.000 1.315 102 H CB -0.171 29.600 29.762 0.015 0.000 1.380 102 H HN 0.628 nan 8.280 nan 0.000 0.513 103 Q N 1.234 121.052 119.800 0.030 0.000 2.124 103 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 103 Q C 1.585 177.516 176.000 -0.116 0.000 0.977 103 Q CA 1.648 57.431 55.803 -0.034 0.000 0.850 103 Q CB 0.225 28.927 28.738 -0.059 0.000 0.901 103 Q HN 0.388 nan 8.270 nan 0.000 0.429 104 K N -1.263 118.976 120.400 -0.269 0.000 2.067 104 K HA -0.050 4.271 4.320 0.001 0.000 0.203 104 K C 1.230 177.538 176.600 -0.486 0.000 1.048 104 K CA 1.228 57.181 56.287 -0.556 0.000 0.954 104 K CB 0.159 31.973 32.500 -1.144 0.000 0.737 104 K HN 0.260 nan 8.250 nan 0.000 0.444 105 Y N -0.264 120.107 120.300 0.119 0.000 2.430 105 Y HA 0.256 4.806 4.550 0.001 0.000 0.248 105 Y C 1.051 177.030 175.900 0.131 0.000 1.108 105 Y CA -0.911 57.270 58.100 0.136 0.000 1.264 105 Y CB 0.622 39.219 38.460 0.229 0.000 1.172 105 Y HN -0.130 nan 8.280 nan 0.000 0.520 106 R N 0.000 120.628 120.500 0.214 0.000 2.786 106 R HA 0.000 4.341 4.340 0.001 0.000 0.208 106 R CA 0.000 56.178 56.100 0.131 0.000 0.921 106 R CB 0.000 30.318 30.300 0.031 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535